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 = 4.0685006 4.0685006 4.0685006 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.685006 40.685006 40.685006) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.685006 40.685006 40.685006) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 67344.6595094155 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_592431957881_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17025.242 -17025.242 -17197.451 -17197.451 333.15 333.15 67344.66 67344.66 2731.3514 2731.3514 1000 -16822.479 -16822.479 -17006.717 -17006.717 356.42012 356.42012 68396.513 68396.513 -1640.2636 -1640.2636 Loop time of 38.4601 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.683 hours/ns, 26.001 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 | 37.45 | 37.45 | 37.45 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15829 | 0.15829 | 0.15829 | 0.0 | 0.41 Output | 0.00023254 | 0.00023254 | 0.00023254 | 0.0 | 0.00 Modify | 0.7466 | 0.7466 | 0.7466 | 0.0 | 1.94 Other | | 0.1049 | | | 0.27 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16822.479 -16822.479 -17006.717 -17006.717 356.42012 356.42012 68396.513 68396.513 -1640.2636 -1640.2636 2000 -16846.138 -16846.138 -17011.991 -17011.991 320.85246 320.85246 68302.973 68302.973 -241.50128 -241.50128 Loop time of 43.6912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.136 hours/ns, 22.888 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 | 42.594 | 42.594 | 42.594 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16548 | 0.16548 | 0.16548 | 0.0 | 0.38 Output | 0.00027723 | 0.00027723 | 0.00027723 | 0.0 | 0.00 Modify | 0.82311 | 0.82311 | 0.82311 | 0.0 | 1.88 Other | | 0.1087 | | | 0.25 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 410334.0 ave 410334 max 410334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410334 Ave neighs/atom = 102.58350 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16846.138 -16846.138 -17011.991 -17011.991 320.85246 320.85246 68302.973 68302.973 -241.50128 -241.50128 3000 -16839.602 -16839.602 -17016.126 -17016.126 341.49669 341.49669 68286.355 68286.355 -88.891123 -88.891123 Loop time of 43.5003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.986 ns/day, 12.083 hours/ns, 22.988 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.441 | 42.441 | 42.441 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16819 | 0.16819 | 0.16819 | 0.0 | 0.39 Output | 0.00021688 | 0.00021688 | 0.00021688 | 0.0 | 0.00 Modify | 0.78481 | 0.78481 | 0.78481 | 0.0 | 1.80 Other | | 0.1063 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 411232.0 ave 411232 max 411232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411232 Ave neighs/atom = 102.80800 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16839.602 -16839.602 -17016.126 -17016.126 341.49669 341.49669 68286.355 68286.355 -88.891123 -88.891123 4000 -16838.483 -16838.483 -17012.747 -17012.747 337.12596 337.12596 68309.789 68309.789 -326.93069 -326.93069 Loop time of 41.1535 on 1 procs for 1000 steps with 4000 atoms Performance: 2.099 ns/day, 11.432 hours/ns, 24.299 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 | 40.167 | 40.167 | 40.167 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.37 Output | 0.00021682 | 0.00021682 | 0.00021682 | 0.0 | 0.00 Modify | 0.72875 | 0.72875 | 0.72875 | 0.0 | 1.77 Other | | 0.1036 | | | 0.25 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 410742.0 ave 410742 max 410742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410742 Ave neighs/atom = 102.68550 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16838.483 -16838.483 -17012.747 -17012.747 337.12596 337.12596 68309.789 68309.789 -326.93069 -326.93069 5000 -16838.594 -16838.594 -17011.224 -17011.224 333.96544 333.96544 68334.583 68334.583 -662.80535 -662.80535 Loop time of 38.1232 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.590 hours/ns, 26.231 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 | 37.244 | 37.244 | 37.244 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13903 | 0.13903 | 0.13903 | 0.0 | 0.36 Output | 0.00017536 | 0.00017536 | 0.00017536 | 0.0 | 0.00 Modify | 0.64104 | 0.64104 | 0.64104 | 0.0 | 1.68 Other | | 0.09885 | | | 0.26 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 410828.0 ave 410828 max 410828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410828 Ave neighs/atom = 102.70700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.431898727953, Press = 197.964382355073 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16838.594 -16838.594 -17011.224 -17011.224 333.96544 333.96544 68334.583 68334.583 -662.80535 -662.80535 6000 -16842.277 -16842.277 -17013.83 -17013.83 331.88154 331.88154 68275.645 68275.645 467.44998 467.44998 Loop time of 38.2569 on 1 procs for 1000 steps with 4000 atoms Performance: 2.258 ns/day, 10.627 hours/ns, 26.139 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 | 37.352 | 37.352 | 37.352 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13974 | 0.13974 | 0.13974 | 0.0 | 0.37 Output | 0.00022274 | 0.00022274 | 0.00022274 | 0.0 | 0.00 Modify | 0.66583 | 0.66583 | 0.66583 | 0.0 | 1.74 Other | | 0.09925 | | | 0.26 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 410708.0 ave 410708 max 410708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410708 Ave neighs/atom = 102.67700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.17728058262, Press = 1.67948753719488 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16842.277 -16842.277 -17013.83 -17013.83 331.88154 331.88154 68275.645 68275.645 467.44998 467.44998 7000 -16836.746 -16836.746 -17010.669 -17010.669 336.46532 336.46532 68254.393 68254.393 1467.8532 1467.8532 Loop time of 38.1816 on 1 procs for 1000 steps with 4000 atoms Performance: 2.263 ns/day, 10.606 hours/ns, 26.191 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.278 | 37.278 | 37.278 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13913 | 0.13913 | 0.13913 | 0.0 | 0.36 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.66428 | 0.66428 | 0.66428 | 0.0 | 1.74 Other | | 0.09987 | | | 0.26 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 411452.0 ave 411452 max 411452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411452 Ave neighs/atom = 102.86300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.041384582397, Press = 11.8870329351466 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16930.292 -16930.292 -17059.408 -17059.408 249.7831 249.7831 68038.533 68038.533 -57.611918 -57.611918 8000 -16924.705 -16924.705 -17058.412 -17058.412 258.66514 258.66514 68022.352 68022.352 713.41033 713.41033 Loop time of 39.4078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.947 hours/ns, 25.376 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.48 | 38.48 | 38.48 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.38 Output | 0.00017975 | 0.00017975 | 0.00017975 | 0.0 | 0.00 Modify | 0.68554 | 0.68554 | 0.68554 | 0.0 | 1.74 Other | | 0.09326 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 413004.0 ave 413004 max 413004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413004 Ave neighs/atom = 103.25100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.183938873694, Press = -10.5158645185222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16924.705 -16924.705 -17058.412 -17058.412 258.66514 258.66514 68022.352 68022.352 713.41033 713.41033 9000 -16930.541 -16930.541 -17061.636 -17061.636 253.61082 253.61082 67999.625 67999.625 815.68033 815.68033 Loop time of 43.8036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.972 ns/day, 12.168 hours/ns, 22.829 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.681 | 42.681 | 42.681 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16777 | 0.16777 | 0.16777 | 0.0 | 0.38 Output | 0.00017679 | 0.00017679 | 0.00017679 | 0.0 | 0.00 Modify | 0.84762 | 0.84762 | 0.84762 | 0.0 | 1.94 Other | | 0.1067 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 413558.0 ave 413558 max 413558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413558 Ave neighs/atom = 103.38950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.98901610554, Press = 6.91599394113326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16930.541 -16930.541 -17061.636 -17061.636 253.61082 253.61082 67999.625 67999.625 815.68033 815.68033 10000 -16926.523 -16926.523 -17056.064 -17056.064 250.60639 250.60639 68060.355 68060.355 -130.403 -130.403 Loop time of 43.8198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.972 ns/day, 12.172 hours/ns, 22.821 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 | 42.701 | 42.701 | 42.701 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16546 | 0.16546 | 0.16546 | 0.0 | 0.38 Output | 0.00027158 | 0.00027158 | 0.00027158 | 0.0 | 0.00 Modify | 0.84707 | 0.84707 | 0.84707 | 0.0 | 1.93 Other | | 0.1064 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 414176.0 ave 414176 max 414176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414176 Ave neighs/atom = 103.54400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.729707751455, Press = 0.139724933366986 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16926.523 -16926.523 -17056.064 -17056.064 250.60639 250.60639 68060.355 68060.355 -130.403 -130.403 11000 -16927.304 -16927.304 -17059.173 -17059.173 255.10963 255.10963 68056.826 68056.826 -413.37853 -413.37853 Loop time of 43.8432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.179 hours/ns, 22.809 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.732 | 42.732 | 42.732 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16937 | 0.16937 | 0.16937 | 0.0 | 0.39 Output | 0.00028533 | 0.00028533 | 0.00028533 | 0.0 | 0.00 Modify | 0.83841 | 0.83841 | 0.83841 | 0.0 | 1.91 Other | | 0.1034 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 412994.0 ave 412994 max 412994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412994 Ave neighs/atom = 103.24850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.876829162471, Press = 3.12917803183547 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16927.304 -16927.304 -17059.173 -17059.173 255.10963 255.10963 68056.826 68056.826 -413.37853 -413.37853 12000 -16928.167 -16928.167 -17057.875 -17057.875 250.92968 250.92968 68003.53 68003.53 1243.8472 1243.8472 Loop time of 43.8762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.969 ns/day, 12.188 hours/ns, 22.791 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.764 | 42.764 | 42.764 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16748 | 0.16748 | 0.16748 | 0.0 | 0.38 Output | 0.00018338 | 0.00018338 | 0.00018338 | 0.0 | 0.00 Modify | 0.8408 | 0.8408 | 0.8408 | 0.0 | 1.92 Other | | 0.1039 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 412626.0 ave 412626 max 412626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412626 Ave neighs/atom = 103.15650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.91022035524, Press = -2.17523390132672 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16928.167 -16928.167 -17057.875 -17057.875 250.92968 250.92968 68003.53 68003.53 1243.8472 1243.8472 13000 -16925.757 -16925.757 -17055.223 -17055.223 250.46022 250.46022 68078.034 68078.034 -510.38321 -510.38321 Loop time of 43.9161 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.771 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.805 | 42.805 | 42.805 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16689 | 0.16689 | 0.16689 | 0.0 | 0.38 Output | 0.00018456 | 0.00018456 | 0.00018456 | 0.0 | 0.00 Modify | 0.83912 | 0.83912 | 0.83912 | 0.0 | 1.91 Other | | 0.1045 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 414404.0 ave 414404 max 414404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414404 Ave neighs/atom = 103.60100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908683007149, Press = 5.88454694998188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16925.757 -16925.757 -17055.223 -17055.223 250.46022 250.46022 68078.034 68078.034 -510.38321 -510.38321 14000 -16928.446 -16928.446 -17059.431 -17059.431 253.39895 253.39895 68046.556 68046.556 -117.90049 -117.90049 Loop time of 43.8377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.177 hours/ns, 22.811 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.73 | 42.73 | 42.73 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16656 | 0.16656 | 0.16656 | 0.0 | 0.38 Output | 0.00018 | 0.00018 | 0.00018 | 0.0 | 0.00 Modify | 0.83632 | 0.83632 | 0.83632 | 0.0 | 1.91 Other | | 0.1043 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 412572.0 ave 412572 max 412572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412572 Ave neighs/atom = 103.14300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.80756961887, Press = 0.0384404183493712 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16928.446 -16928.446 -17059.431 -17059.431 253.39895 253.39895 68046.556 68046.556 -117.90049 -117.90049 15000 -16926.991 -16926.991 -17058.274 -17058.274 253.97556 253.97556 68036.327 68036.327 288.1433 288.1433 Loop time of 43.6511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.125 hours/ns, 22.909 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 | 42.548 | 42.548 | 42.548 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16551 | 0.16551 | 0.16551 | 0.0 | 0.38 Output | 0.00055795 | 0.00055795 | 0.00055795 | 0.0 | 0.00 Modify | 0.83372 | 0.83372 | 0.83372 | 0.0 | 1.91 Other | | 0.1035 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 413166.0 ave 413166 max 413166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413166 Ave neighs/atom = 103.29150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.773850045013, Press = 0.375042304193724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16926.991 -16926.991 -17058.274 -17058.274 253.97556 253.97556 68036.327 68036.327 288.1433 288.1433 16000 -16926.857 -16926.857 -17059.871 -17059.871 257.32541 257.32541 68004.081 68004.081 942.77401 942.77401 Loop time of 43.7123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.142 hours/ns, 22.877 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.585 | 42.585 | 42.585 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16741 | 0.16741 | 0.16741 | 0.0 | 0.38 Output | 0.0001796 | 0.0001796 | 0.0001796 | 0.0 | 0.00 Modify | 0.85346 | 0.85346 | 0.85346 | 0.0 | 1.95 Other | | 0.1064 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 413766.0 ave 413766 max 413766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413766 Ave neighs/atom = 103.44150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.844826182229, Press = 0.0542937653901261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16926.857 -16926.857 -17059.871 -17059.871 257.32541 257.32541 68004.081 68004.081 942.77401 942.77401 17000 -16930.473 -16930.473 -17057.979 -17057.979 246.66987 246.66987 68095.248 68095.248 -1367.9616 -1367.9616 Loop time of 43.903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.968 ns/day, 12.195 hours/ns, 22.777 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 | 42.778 | 42.778 | 42.778 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16679 | 0.16679 | 0.16679 | 0.0 | 0.38 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.85071 | 0.85071 | 0.85071 | 0.0 | 1.94 Other | | 0.1068 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 414198.0 ave 414198 max 414198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414198 Ave neighs/atom = 103.54950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.843780038429, Press = 1.23155339566255 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16930.473 -16930.473 -17057.979 -17057.979 246.66987 246.66987 68095.248 68095.248 -1367.9616 -1367.9616 18000 -16930.362 -16930.362 -17061.319 -17061.319 253.34548 253.34548 68026.004 68026.004 94.264423 94.264423 Loop time of 44.1588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.266 hours/ns, 22.646 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.036 | 43.036 | 43.036 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16989 | 0.16989 | 0.16989 | 0.0 | 0.38 Output | 0.00022827 | 0.00022827 | 0.00022827 | 0.0 | 0.00 Modify | 0.84781 | 0.84781 | 0.84781 | 0.0 | 1.92 Other | | 0.1046 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 411826.0 ave 411826 max 411826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411826 Ave neighs/atom = 102.95650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916802241543, Press = -0.924596178182025 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16930.362 -16930.362 -17061.319 -17061.319 253.34548 253.34548 68026.004 68026.004 94.264423 94.264423 19000 -16927.369 -16927.369 -17058.731 -17058.731 254.12902 254.12902 67989.154 67989.154 1582.212 1582.212 Loop time of 43.9747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.740 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.854 | 42.854 | 42.854 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16843 | 0.16843 | 0.16843 | 0.0 | 0.38 Output | 0.00022648 | 0.00022648 | 0.00022648 | 0.0 | 0.00 Modify | 0.84779 | 0.84779 | 0.84779 | 0.0 | 1.93 Other | | 0.1043 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 413012.0 ave 413012 max 413012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413012 Ave neighs/atom = 103.25300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.827973915286, Press = 2.8511672935462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16927.369 -16927.369 -17058.731 -17058.731 254.12902 254.12902 67989.154 67989.154 1582.212 1582.212 20000 -16928.324 -16928.324 -17056.305 -17056.305 247.58745 247.58745 68064.602 68064.602 -366.48793 -366.48793 Loop time of 41.4348 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.510 hours/ns, 24.134 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 | 40.419 | 40.419 | 40.419 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.37 Output | 0.00023404 | 0.00023404 | 0.00023404 | 0.0 | 0.00 Modify | 0.75918 | 0.75918 | 0.75918 | 0.0 | 1.83 Other | | 0.1019 | | | 0.25 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 414516.0 ave 414516 max 414516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414516 Ave neighs/atom = 103.62900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846476986566, Press = 1.7921153053416 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16928.324 -16928.324 -17056.305 -17056.305 247.58745 247.58745 68064.602 68064.602 -366.48793 -366.48793 21000 -16927.596 -16927.596 -17059.271 -17059.271 254.73383 254.73383 68078.309 68078.309 -1054.4155 -1054.4155 Loop time of 39.1325 on 1 procs for 1000 steps with 4000 atoms Performance: 2.208 ns/day, 10.870 hours/ns, 25.554 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.202 | 38.202 | 38.202 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14786 | 0.14786 | 0.14786 | 0.0 | 0.38 Output | 0.00017725 | 0.00017725 | 0.00017725 | 0.0 | 0.00 Modify | 0.68658 | 0.68658 | 0.68658 | 0.0 | 1.75 Other | | 0.09569 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 412606.0 ave 412606 max 412606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412606 Ave neighs/atom = 103.15150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908228834949, Press = -2.04582397043365 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16927.596 -16927.596 -17059.271 -17059.271 254.73383 254.73383 68078.309 68078.309 -1054.4155 -1054.4155 22000 -16925.646 -16925.646 -17056.992 -17056.992 254.09592 254.09592 67998.027 67998.027 1535.5107 1535.5107 Loop time of 38.0188 on 1 procs for 1000 steps with 4000 atoms Performance: 2.273 ns/day, 10.561 hours/ns, 26.303 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.119 | 37.119 | 37.119 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13954 | 0.13954 | 0.13954 | 0.0 | 0.37 Output | 0.000178 | 0.000178 | 0.000178 | 0.0 | 0.00 Modify | 0.66038 | 0.66038 | 0.66038 | 0.0 | 1.74 Other | | 0.09941 | | | 0.26 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 411936.0 ave 411936 max 411936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411936 Ave neighs/atom = 102.98400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868931660694, Press = 0.424083573064367 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16925.646 -16925.646 -17056.992 -17056.992 254.09592 254.09592 67998.027 67998.027 1535.5107 1535.5107 23000 -16930.987 -16930.987 -17060.544 -17060.544 250.63545 250.63545 68073.299 68073.299 -1014.3984 -1014.3984 Loop time of 38.0651 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.574 hours/ns, 26.271 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.164 | 37.164 | 37.164 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1376 | 0.1376 | 0.1376 | 0.0 | 0.36 Output | 0.00022529 | 0.00022529 | 0.00022529 | 0.0 | 0.00 Modify | 0.66215 | 0.66215 | 0.66215 | 0.0 | 1.74 Other | | 0.1015 | | | 0.27 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 414196.0 ave 414196 max 414196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414196 Ave neighs/atom = 103.54900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.837103780562, Press = 1.27684948490913 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16930.987 -16930.987 -17060.544 -17060.544 250.63545 250.63545 68073.299 68073.299 -1014.3984 -1014.3984 24000 -16926.586 -16926.586 -17057.716 -17057.716 253.67883 253.67883 68031.521 68031.521 423.64292 423.64292 Loop time of 37.9761 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.549 hours/ns, 26.332 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.073 | 37.073 | 37.073 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13797 | 0.13797 | 0.13797 | 0.0 | 0.36 Output | 0.00022298 | 0.00022298 | 0.00022298 | 0.0 | 0.00 Modify | 0.66519 | 0.66519 | 0.66519 | 0.0 | 1.75 Other | | 0.09955 | | | 0.26 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 412296.0 ave 412296 max 412296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412296 Ave neighs/atom = 103.07400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.784232413924, Press = -0.413797034110982 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16926.586 -16926.586 -17057.716 -17057.716 253.67883 253.67883 68031.521 68031.521 423.64292 423.64292 25000 -16929.277 -16929.277 -17057.484 -17057.484 248.02524 248.02524 68055.716 68055.716 -234.11273 -234.11273 Loop time of 38.0838 on 1 procs for 1000 steps with 4000 atoms Performance: 2.269 ns/day, 10.579 hours/ns, 26.258 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.182 | 37.182 | 37.182 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13816 | 0.13816 | 0.13816 | 0.0 | 0.36 Output | 0.00017871 | 0.00017871 | 0.00017871 | 0.0 | 0.00 Modify | 0.66292 | 0.66292 | 0.66292 | 0.0 | 1.74 Other | | 0.1004 | | | 0.26 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 413254.0 ave 413254 max 413254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413254 Ave neighs/atom = 103.31350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.811276750364, Press = 0.9050458797123 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16929.277 -16929.277 -17057.484 -17057.484 248.02524 248.02524 68055.716 68055.716 -234.11273 -234.11273 26000 -16924.327 -16924.327 -17057.695 -17057.695 258.00823 258.00823 68004.647 68004.647 1217.0589 1217.0589 Loop time of 38.0652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.574 hours/ns, 26.271 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 | 37.16 | 37.16 | 37.16 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13752 | 0.13752 | 0.13752 | 0.0 | 0.36 Output | 0.00017802 | 0.00017802 | 0.00017802 | 0.0 | 0.00 Modify | 0.66765 | 0.66765 | 0.66765 | 0.0 | 1.75 Other | | 0.09976 | | | 0.26 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 412924.0 ave 412924 max 412924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412924 Ave neighs/atom = 103.23100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.84850387429, Press = 0.162151502407152 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16924.327 -16924.327 -17057.695 -17057.695 258.00823 258.00823 68004.647 68004.647 1217.0589 1217.0589 27000 -16927.854 -16927.854 -17060.552 -17060.552 256.71264 256.71264 67986.097 67986.097 1323.2623 1323.2623 Loop time of 43.7067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.141 hours/ns, 22.880 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.601 | 42.601 | 42.601 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16835 | 0.16835 | 0.16835 | 0.0 | 0.39 Output | 0.00022712 | 0.00022712 | 0.00022712 | 0.0 | 0.00 Modify | 0.83249 | 0.83249 | 0.83249 | 0.0 | 1.90 Other | | 0.1051 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 414322.0 ave 414322 max 414322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414322 Ave neighs/atom = 103.58050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.853491822618, Press = 0.46622876328495 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16927.854 -16927.854 -17060.552 -17060.552 256.71264 256.71264 67986.097 67986.097 1323.2623 1323.2623 28000 -16927.651 -16927.651 -17058.826 -17058.826 253.76661 253.76661 68135.512 68135.512 -2469.0545 -2469.0545 Loop time of 38.3693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.658 hours/ns, 26.063 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 | 37.459 | 37.459 | 37.459 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14132 | 0.14132 | 0.14132 | 0.0 | 0.37 Output | 0.00017535 | 0.00017535 | 0.00017535 | 0.0 | 0.00 Modify | 0.66877 | 0.66877 | 0.66877 | 0.0 | 1.74 Other | | 0.09953 | | | 0.26 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 413904.0 ave 413904 max 413904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413904 Ave neighs/atom = 103.47600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.848313316865, Press = 1.31907720783492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16927.651 -16927.651 -17058.826 -17058.826 253.76661 253.76661 68135.512 68135.512 -2469.0545 -2469.0545 29000 -16927.89 -16927.89 -17059.489 -17059.489 254.58699 254.58699 68048.269 68048.269 -318.81623 -318.81623 Loop time of 39.5817 on 1 procs for 1000 steps with 4000 atoms Performance: 2.183 ns/day, 10.995 hours/ns, 25.264 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.627 | 38.627 | 38.627 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.37 Output | 0.0002216 | 0.0002216 | 0.0002216 | 0.0 | 0.00 Modify | 0.7062 | 0.7062 | 0.7062 | 0.0 | 1.78 Other | | 0.1009 | | | 0.25 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 410968.0 ave 410968 max 410968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410968 Ave neighs/atom = 102.74200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889866881531, Press = -0.0803826325171575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16927.89 -16927.89 -17059.489 -17059.489 254.58699 254.58699 68048.269 68048.269 -318.81623 -318.81623 30000 -16927.828 -16927.828 -17055.333 -17055.333 246.66743 246.66743 68089.557 68089.557 -747.20601 -747.20601 Loop time of 44.2611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.295 hours/ns, 22.593 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.14 | 43.14 | 43.14 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16903 | 0.16903 | 0.16903 | 0.0 | 0.38 Output | 0.00032376 | 0.00032376 | 0.00032376 | 0.0 | 0.00 Modify | 0.84676 | 0.84676 | 0.84676 | 0.0 | 1.91 Other | | 0.1053 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 413062.0 ave 413062 max 413062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413062 Ave neighs/atom = 103.26550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891265412626, Press = 1.05279761094685 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16927.828 -16927.828 -17055.333 -17055.333 246.66743 246.66743 68089.557 68089.557 -747.20601 -747.20601 31000 -16926.53 -16926.53 -17058.201 -17058.201 254.72668 254.72668 68083.289 68083.289 -1063.6908 -1063.6908 Loop time of 44.1707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.270 hours/ns, 22.639 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.048 | 43.048 | 43.048 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16957 | 0.16957 | 0.16957 | 0.0 | 0.38 Output | 0.0002264 | 0.0002264 | 0.0002264 | 0.0 | 0.00 Modify | 0.84786 | 0.84786 | 0.84786 | 0.0 | 1.92 Other | | 0.1049 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 412010.0 ave 412010 max 412010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412010 Ave neighs/atom = 103.00250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901440941551, Press = 0.243606676879835 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16926.53 -16926.53 -17058.201 -17058.201 254.72668 254.72668 68083.289 68083.289 -1063.6908 -1063.6908 32000 -16924.528 -16924.528 -17057.249 -17057.249 256.75857 256.75857 68011.009 68011.009 1151.5074 1151.5074 Loop time of 44.2372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.288 hours/ns, 22.605 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.116 | 43.116 | 43.116 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16956 | 0.16956 | 0.16956 | 0.0 | 0.38 Output | 0.00022517 | 0.00022517 | 0.00022517 | 0.0 | 0.00 Modify | 0.84647 | 0.84647 | 0.84647 | 0.0 | 1.91 Other | | 0.1054 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 412072.0 ave 412072 max 412072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412072 Ave neighs/atom = 103.01800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.936508628888, Press = -0.558114739502617 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16924.528 -16924.528 -17057.249 -17057.249 256.75857 256.75857 68011.009 68011.009 1151.5074 1151.5074 33000 -16925.053 -16925.053 -17054.155 -17054.155 249.75651 249.75651 68081.581 68081.581 -471.44559 -471.44559 Loop time of 44.3947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.332 hours/ns, 22.525 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.275 | 43.275 | 43.275 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16983 | 0.16983 | 0.16983 | 0.0 | 0.38 Output | 0.00018071 | 0.00018071 | 0.00018071 | 0.0 | 0.00 Modify | 0.84512 | 0.84512 | 0.84512 | 0.0 | 1.90 Other | | 0.1046 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 413962.0 ave 413962 max 413962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413962 Ave neighs/atom = 103.49050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942447448438, Press = 1.6851895248837 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16925.053 -16925.053 -17054.155 -17054.155 249.75651 249.75651 68081.581 68081.581 -471.44559 -471.44559 34000 -16928.194 -16928.194 -17059.094 -17059.094 253.23528 253.23528 68070.255 68070.255 -779.41519 -779.41519 Loop time of 44.4416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.345 hours/ns, 22.501 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.313 | 43.313 | 43.313 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17149 | 0.17149 | 0.17149 | 0.0 | 0.39 Output | 0.00022327 | 0.00022327 | 0.00022327 | 0.0 | 0.00 Modify | 0.85178 | 0.85178 | 0.85178 | 0.0 | 1.92 Other | | 0.1054 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 412730.0 ave 412730 max 412730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412730 Ave neighs/atom = 103.18250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.988697693178, Press = -0.575814070530986 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16928.194 -16928.194 -17059.094 -17059.094 253.23528 253.23528 68070.255 68070.255 -779.41519 -779.41519 35000 -16924.604 -16924.604 -17054.898 -17054.898 252.06266 252.06266 68071.622 68071.622 -181.30673 -181.30673 Loop time of 44.3566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.321 hours/ns, 22.545 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.232 | 43.232 | 43.232 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17151 | 0.17151 | 0.17151 | 0.0 | 0.39 Output | 0.00023071 | 0.00023071 | 0.00023071 | 0.0 | 0.00 Modify | 0.84795 | 0.84795 | 0.84795 | 0.0 | 1.91 Other | | 0.105 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 412590.0 ave 412590 max 412590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412590 Ave neighs/atom = 103.14750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.975521460976, Press = 0.515869098485013 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16924.604 -16924.604 -17054.898 -17054.898 252.06266 252.06266 68071.622 68071.622 -181.30673 -181.30673 36000 -16932.079 -16932.079 -17060.033 -17060.033 247.53547 247.53547 68070.408 68070.408 -889.99664 -889.99664 Loop time of 39.4525 on 1 procs for 1000 steps with 4000 atoms Performance: 2.190 ns/day, 10.959 hours/ns, 25.347 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 | 38.505 | 38.505 | 38.505 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14608 | 0.14608 | 0.14608 | 0.0 | 0.37 Output | 0.00017695 | 0.00017695 | 0.00017695 | 0.0 | 0.00 Modify | 0.70063 | 0.70063 | 0.70063 | 0.0 | 1.78 Other | | 0.1005 | | | 0.25 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 412446.0 ave 412446 max 412446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412446 Ave neighs/atom = 103.11150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.964745798694, Press = 0.26810541557958 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16932.079 -16932.079 -17060.033 -17060.033 247.53547 247.53547 68070.408 68070.408 -889.99664 -889.99664 37000 -16921.834 -16921.834 -17055.067 -17055.067 257.74822 257.74822 68053.493 68053.493 192.38536 192.38536 Loop time of 40.1141 on 1 procs for 1000 steps with 4000 atoms Performance: 2.154 ns/day, 11.143 hours/ns, 24.929 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 | 39.124 | 39.124 | 39.124 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.38 Output | 0.00017731 | 0.00017731 | 0.00017731 | 0.0 | 0.00 Modify | 0.73511 | 0.73511 | 0.73511 | 0.0 | 1.83 Other | | 0.1043 | | | 0.26 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 412422.0 ave 412422 max 412422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412422 Ave neighs/atom = 103.10550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002300023599, Press = 0.337970613984975 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16921.834 -16921.834 -17055.067 -17055.067 257.74822 257.74822 68053.493 68053.493 192.38536 192.38536 38000 -16927.274 -16927.274 -17057.363 -17057.363 251.66586 251.66586 68126.432 68126.432 -2120.3214 -2120.3214 Loop time of 39.4108 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.947 hours/ns, 25.374 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.488 | 38.488 | 38.488 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.38 Output | 0.0002333 | 0.0002333 | 0.0002333 | 0.0 | 0.00 Modify | 0.67839 | 0.67839 | 0.67839 | 0.0 | 1.72 Other | | 0.09513 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 413134.0 ave 413134 max 413134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413134 Ave neighs/atom = 103.28350 Neighbor list builds = 0 Dangerous builds = 0 68045.1027476968 LAMMPS calculation completed