LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6147299 3.6147299 3.6147299 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.147299 36.147299 36.147299) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.147299 36.147299 36.147299) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) Initial system volume: 47231.0436657989 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_887933271505_003#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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47231.044 47231.044 3894.4604 3894.4604 1000 -13915.81 -13915.81 -14091.609 -14091.609 340.09369 340.09369 47900.303 47900.303 1999.5416 1999.5416 Loop time of 30.4795 on 1 procs for 1000 steps with 4000 atoms Performance: 2.835 ns/day, 8.467 hours/ns, 32.809 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.373 | 29.373 | 29.373 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1927 | 0.1927 | 0.1927 | 0.0 | 0.63 Output | 0.00031108 | 0.00031108 | 0.00031108 | 0.0 | 0.00 Modify | 0.81044 | 0.81044 | 0.81044 | 0.0 | 2.66 Other | | 0.1035 | | | 0.34 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: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54.000000 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13915.81 -13915.81 -14091.609 -14091.609 340.09369 340.09369 47900.303 47900.303 1999.5416 1999.5416 2000 -13932.663 -13932.663 -14101.605 -14101.605 326.83054 326.83054 47898.715 47898.715 361.92309 361.92309 Loop time of 32.0253 on 1 procs for 1000 steps with 4000 atoms Performance: 2.698 ns/day, 8.896 hours/ns, 31.225 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.869 | 30.869 | 30.869 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18034 | 0.18034 | 0.18034 | 0.0 | 0.56 Output | 0.0002243 | 0.0002243 | 0.0002243 | 0.0 | 0.00 Modify | 0.87239 | 0.87239 | 0.87239 | 0.0 | 2.72 Other | | 0.1037 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5183.00 ave 5183 max 5183 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: 220614.0 ave 220614 max 220614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220614 Ave neighs/atom = 55.153500 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13932.663 -13932.663 -14101.605 -14101.605 326.83054 326.83054 47898.715 47898.715 361.92309 361.92309 3000 -13914.215 -13914.215 -14089.922 -14089.922 339.91747 339.91747 47969.156 47969.156 -383.59982 -383.59982 Loop time of 30.7809 on 1 procs for 1000 steps with 4000 atoms Performance: 2.807 ns/day, 8.550 hours/ns, 32.488 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.724 | 29.724 | 29.724 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16531 | 0.16531 | 0.16531 | 0.0 | 0.54 Output | 0.00027746 | 0.00027746 | 0.00027746 | 0.0 | 0.00 Modify | 0.79182 | 0.79182 | 0.79182 | 0.0 | 2.57 Other | | 0.09953 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5200.00 ave 5200 max 5200 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: 219796.0 ave 219796 max 219796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219796 Ave neighs/atom = 54.949000 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13967.983 -13967.983 -14109.959 -14109.959 274.66241 274.66241 47818.221 47818.221 -254.03248 -254.03248 4000 -13975.422 -13975.422 -14114.755 -14114.755 269.54866 269.54866 47765.292 47765.292 562.11718 562.11718 Loop time of 31.0132 on 1 procs for 1000 steps with 4000 atoms Performance: 2.786 ns/day, 8.615 hours/ns, 32.244 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.935 | 29.935 | 29.935 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16745 | 0.16745 | 0.16745 | 0.0 | 0.54 Output | 0.00021822 | 0.00021822 | 0.00021822 | 0.0 | 0.00 Modify | 0.80879 | 0.80879 | 0.80879 | 0.0 | 2.61 Other | | 0.1021 | | | 0.33 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320.00 ave 5320 max 5320 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: 218548.0 ave 218548 max 218548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218548 Ave neighs/atom = 54.637000 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13975.422 -13975.422 -14114.755 -14114.755 269.54866 269.54866 47765.292 47765.292 562.11718 562.11718 5000 -13969.303 -13969.303 -14112.841 -14112.841 277.68304 277.68304 47861.175 47861.175 -1818.2773 -1818.2773 Loop time of 29.9007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.890 ns/day, 8.306 hours/ns, 33.444 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.858 | 28.858 | 28.858 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16805 | 0.16805 | 0.16805 | 0.0 | 0.56 Output | 0.00019615 | 0.00019615 | 0.00019615 | 0.0 | 0.00 Modify | 0.7784 | 0.7784 | 0.7784 | 0.0 | 2.60 Other | | 0.09581 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5342.00 ave 5342 max 5342 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: 218566.0 ave 218566 max 218566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218566 Ave neighs/atom = 54.641500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.737471122393, Press = 37.6797361294953 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13969.303 -13969.303 -14112.841 -14112.841 277.68304 277.68304 47861.175 47861.175 -1818.2773 -1818.2773 6000 -13975.31 -13975.31 -14114.513 -14114.513 269.29797 269.29797 47727.893 47727.893 1816.8337 1816.8337 Loop time of 31.5084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.742 ns/day, 8.752 hours/ns, 31.738 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.397 | 30.397 | 30.397 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1708 | 0.1708 | 0.1708 | 0.0 | 0.54 Output | 0.00018833 | 0.00018833 | 0.00018833 | 0.0 | 0.00 Modify | 0.84125 | 0.84125 | 0.84125 | 0.0 | 2.67 Other | | 0.09916 | | | 0.31 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5287.00 ave 5287 max 5287 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: 218694.0 ave 218694 max 218694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218694 Ave neighs/atom = 54.673500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.378488339189, Press = 14.578332882208 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13975.31 -13975.31 -14114.513 -14114.513 269.29797 269.29797 47727.893 47727.893 1816.8337 1816.8337 7000 -13964.539 -13964.539 -14106.611 -14106.611 274.84877 274.84877 47864.07 47864.07 -1513.4743 -1513.4743 Loop time of 31.4224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.728 hours/ns, 31.824 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.317 | 30.317 | 30.317 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17088 | 0.17088 | 0.17088 | 0.0 | 0.54 Output | 0.00021849 | 0.00021849 | 0.00021849 | 0.0 | 0.00 Modify | 0.83433 | 0.83433 | 0.83433 | 0.0 | 2.66 Other | | 0.09981 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5248.00 ave 5248 max 5248 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: 218768.0 ave 218768 max 218768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighborrs = 219772 Ave neighs/atom = 54.943000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.236908766469, Press = 7.87499934571352 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13929.951 -13929.951 -14098.276 -14098.276 325.63591 325.63591 47904.905 47904.905 715.16605 715.16605 8000 -13921.751 -13921.751 -14097.449 -14097.449 339.90107 339.90107 47863.357 47863.357 2238.6977 2238.6977 Loop time of 31.526 on 1 procs for 1000 steps with 4000 atoms Performance: 2.741 ns/day, 8.757 hours/ns, 31.720 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.407 | 30.407 | 30.407 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16818 | 0.16818 | 0.16818 | 0.0 | 0.53 Output | 0.00019651 | 0.00019651 | 0.00019651 | 0.0 | 0.00 Modify | 0.84952 | 0.84952 | 0.84952 | 0.0 | 2.69 Other | | 0.1014 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5168.00 ave 5168 max 5168 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: 219880.0 ave 219880 max 219880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219880 Ave neighs/atom = 54.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.262856898525, Press = -2.13594875239627 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13921.751 -13921.751 -14097.449 -14097.449 339.90107 339.90107 47863.357 47863.357 2238.6977 2238.6977 9000 -13927.218 -13927.218 -14097.175 -14097.175 328.79184 328.79184 47848.746 47848.746 2517.0746 2517.0746 Loop time of 30.9839 on 1 procs for 1000 steps with 4000 atoms Performance: 2.789 ns/day, 8.607 hours/ns, 32.275 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.921 | 29.921 | 29.921 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.161 | 0.161 | 0.161 | 0.0 | 0.52 Output | 0.00017557 | 0.00017557 | 0.00017557 | 0.0 | 0.00 Modify | 0.80054 | 0.80054 | 0.80054 | 0.0 | 2.58 Other | | 0.1007 | | | 0.33 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5219.00 ave 5219 max 5219 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: 219968.0 ave 219968 max 219968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219968 Ave neighs/atom = 54.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.197081316326, Press = -4.00037409232189 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.230 | 4.230 | 4.230 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13927.218 -13927.218 -14097.175 -14097.175 328.79184 328.79184 47848.746 47848.746 2517.0746 2517.0746 10000 -13922.19 -13922.19 -14096.103 -14096.103 336.44638 336.44638 47910.788 47910.788 877.66242 877.66242 Loop time of 30.8121 on 1 procs for 1000 steps with 4000 atoms Performance: 2.804 ns/day, 8.559 hours/ns, 32.455 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.754 | 29.754 | 29.754 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.51 Output | 0.00018569 | 0.00018569 | 0.00018569 | 0.0 | 0.00 Modify | 0.79952 | 0.79952 | 0.79952 | 0.0 | 2.59 Other | | 0.1001 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128.00 ave 5128 max 5128 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: 219914.0 ave 219914 max 219914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219914 Ave neighs/atom = 54.978500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.329912683086, Press = -4.39384412878998 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13922.19 -13922.19 -14096.103 -14096.103 336.44638 336.44638 47910.788 47910.788 877.66242 877.66242 11000 -13927.255 -13927.255 -14098.54 -14098.54 331.36106 331.36106 47920.514 47920.514 -217.49555 -217.49555 Loop time of 31.4671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.746 ns/day, 8.741 hours/ns, 31.779 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.327 | 30.327 | 30.327 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16052 | 0.16052 | 0.16052 | 0.0 | 0.52 Output | 0.00022287 | 0.00022287 | 0.00022287 | 0.0 | 0.00 Modify | 0.78562 | 0.78562 | 0.78562 | 0.0 | 2.55 Other | | 0.09726 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5110.00 ave 5110 max 5110 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: 219584.0 ave 219584 max 219584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219584 Ave neighs/atom = 54.896000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.549239168655, Press = -2.12244612115953 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13935.418 -13935.418 -14094.61 -14094.61 307.9687 307.9687 47918.604 47918.604 -502.77407 -502.77407 12000 -13935.411 -13935.411 -14100.7 -14100.7 319.76335 319.76335 47931.073 47931.073 -1069.1003 -1069.1003 Loop time of 31.9527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.876 hours/ns, 31.296 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.83 | 30.83 | 30.83 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17945 | 0.17945 | 0.17945 | 0.0 | 0.56 Output | 0.00021081 | 0.00021081 | 0.00021081 | 0.0 | 0.00 Modify | 0.84404 | 0.84404 | 0.84404 | 0.0 | 2.64 Other | | 0.09938 | | | 0.31 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5245.00 ave 5245 max 5245 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: 218904.0 ave 218904 max 218904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218904 Ave neighs/atom = 54.726000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.476076569306, Press = -4.43363378872321 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13935.411 -13935.411 -14100.7 -14100.7 319.76335 319.76335 47931.073 47931.073 -1069.1003 -1069.1003 13000 -13937.007 -13937.007 -14098.499 -14098.499 312.41803 312.41803 47888.131 47888.131 267.22492 267.22492 Loop time of 30.8485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.569 hours/ns, 32.416 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.791 | 29.791 | 29.791 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16556 | 0.16556 | 0.16556 | 0.0 | 0.54 Output | 0.00018368 | 0.00018368 | 0.00018368 | 0.0 | 0.00 Modify | 0.79687 | 0.79687 | 0.79687 | 0.0 | 2.58 Other | | 0.09508 | | | 0.31 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5151.00 ave 5151 max 5151 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: 219064.0 ave 219064 max 219064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219064 Ave neighs/atom = 54.766000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.412026072508, Press = -10.3384856679227 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13937.007 -13937.007 -14098.499 -14098.499 312.41803 312.41803 47888.131 47888.131 267.22492 267.22492 14000 -13940.171 -13940.171 -14102.447 -14102.447 313.93429 313.93429 47851.82 47851.82 1040.6839 1040.6839 Loop time of 30.4739 on 1 procs for 1000 steps with 4000 atoms Performance: 2.835 ns/day, 8.465 hours/ns, 32.815 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.453 | 29.453 | 29.453 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15829 | 0.15829 | 0.15829 | 0.0 | 0.52 Output | 0.0002917 | 0.0002917 | 0.0002917 | 0.0 | 0.00 Modify | 0.76747 | 0.76747 | 0.76747 | 0.0 | 2.52 Other | | 0.09527 | | | 0.31 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5234.00 ave 5234 max 5234 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: 219098.0 ave 219098 max 219098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219098 Ave neighs/atom = 54.774500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.309976537386, Press = -5.82926410048465 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13940.171 -13940.171 -14102.447 -14102.447 313.93429 313.93429 47851.82 47851.82 1040.6839 1040.6839 15000 -13945.97 -13945.97 -14105.456 -14105.456 308.53794 308.53794 47817.716 47817.716 1660.3725 1660.3725 Loop time of 31.0274 on 1 procs for 1000 steps with 4000 atoms Performance: 2.785 ns/day, 8.619 hours/ns, 32.230 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.974 | 29.974 | 29.974 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16466 | 0.16466 | 0.16466 | 0.0 | 0.53 Output | 0.0001968 | 0.0001968 | 0.0001968 | 0.0 | 0.00 Modify | 0.79124 | 0.79124 | 0.79124 | 0.0 | 2.55 Other | | 0.09762 | | | 0.31 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5256.00 ave 5256 max 5256 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: 219400.0 ave 219400 max 219400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219400 Ave neighs/atom = 54.850000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.20797092413, Press = -1.96425490570595 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13945.97 -13945.97 -14105.456 -14105.456 308.53794 308.53794 47817.716 47817.716 1660.3725 1660.3725 16000 -13937.387 -13937.387 -14101.534 -14101.534 317.55403 317.55403 47887.006 47887.006 16.373325 16.373325 Loop time of 30.3345 on 1 procs for 1000 steps with 4000 atoms Performance: 2.848 ns/day, 8.426 hours/ns, 32.966 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.316 | 29.316 | 29.316 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15858 | 0.15858 | 0.15858 | 0.0 | 0.52 Output | 0.00018266 | 0.00018266 | 0.00018266 | 0.0 | 0.00 Modify | 0.76239 | 0.76239 | 0.76239 | 0.0 | 2.51 Other | | 0.09728 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5346.00 ave 5346 max 5346 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: 219462.0 ave 219462 max 219462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219462 Ave neighs/atom = 54.865500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.276808557989, Press = 0.423545054018942 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13937.387 -13937.387 -14101.534 -14101.534 317.55403 317.55403 47887.006 47887.006 16.373325 16.373325 17000 -13934.987 -13934.987 -14097.624 -14097.624 314.63164 314.63164 47895.828 47895.828 31.269875 31.269875 Loop time of 30.136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.867 ns/day, 8.371 hours/ns, 33.183 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.119 | 29.119 | 29.119 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15671 | 0.15671 | 0.15671 | 0.0 | 0.52 Output | 0.00019153 | 0.00019153 | 0.00019153 | 0.0 | 0.00 Modify | 0.76296 | 0.76296 | 0.76296 | 0.0 | 2.53 Other | | 0.09714 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5271.00 ave 5271 max 5271 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: 219408.0 ave 219408 max 219408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219408 Ave neighs/atom = 54.852000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.111114268147, Press = -0.477027957546607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13934.987 -13934.987 -14097.624 -14097.624 314.63164 314.63164 47895.828 47895.828 31.269875 31.269875 18000 -13944.031 -13944.031 -14102.544 -14102.544 306.65435 306.65435 47877.414 47877.414 42.780306 42.780306 Loop time of 31.4226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.729 hours/ns, 31.824 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.344 | 30.344 | 30.344 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16684 | 0.16684 | 0.16684 | 0.0 | 0.53 Output | 0.00022736 | 0.00022736 | 0.00022736 | 0.0 | 0.00 Modify | 0.81259 | 0.81259 | 0.81259 | 0.0 | 2.59 Other | | 0.09938 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5234.00 ave 5234 max 5234 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: 219258.0 ave 219258 max 219258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219258 Ave neighs/atom = 54.814500 Neighbor list builds = 0 Dangerous builds = 0 47893.0252357406 LAMMPS calculation completed 904729189 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13918.056 -13918.056 -14089.027 -14089.027 330.75414 330.75414 47966.215 47966.215 -285.31796 -285.31796 19000 -13913.82 -13913.82 -14086.054 -14086.054 333.1993 333.1993 47981.78 47981.78 -299.43784 -299.43784 Loop time of 30.1284 on 1 procs for 1000 steps with 4000 atoms Performance: 2.868 ns/day, 8.369 hours/ns, 33.191 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.089 | 29.089 | 29.089 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.53 Output | 0.00024146 | 0.00024146 | 0.00024146 | 0.0 | 0.00 Modify | 0.7812 | 0.7812 | 0.7812 | 0.0 | 2.59 Other | | 0.09819 | | | 0.33 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5249.00 ave 5249 max 5249 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: 219352.0 ave 219352 max 219352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219352 Ave neighs/atom = 54.838000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.97763441396, Press = 2.51401066770166 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13913.82 -13913.82 -14086.054 -14086.054 333.1993 333.1993 47981.78 47981.78 -299.43784 -299.43784 20000 -13920.194 -13920.194 -14091.913 -14091.913 332.20309 332.20309 47955.097 47955.097 -286.85271 -286.85271 Loop time of 31.3303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.758 ns/day, 8.703 hours/ns, 31.918 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.218 | 30.218 | 30.218 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17041 | 0.17041 | 0.17041 | 0.0 | 0.54 Output | 0.0001884 | 0.0001884 | 0.0001884 | 0.0 | 0.00 Modify | 0.84249 | 0.84249 | 0.84249 | 0.0 | 2.69 Other | | 0.09909 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5171.00 ave 5171 max 5171 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: 219360.0 ave 219360 max 219360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219360 Ave neighs/atom = 54.840000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884003437989, Press = 3.2521401598795 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13920.194 -13920.194 -14091.913 -14091.913 332.20309 332.20309 47955.097 47955.097 -286.85271 -286.85271 21000 -13916.903 -13916.903 -14091.186 -14091.186 337.1629 337.1629 47942.933 47942.933 114.26852 114.26852 Loop time of 30.613 on 1 procs for 1000 steps with 4000 atoms Performance: 2.822 ns/day, 8.504 hours/ns, 32.666 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.587 | 29.587 | 29.587 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.50 Output | 0.0002453 | 0.0002453 | 0.0002453 | 0.0 | 0.00 Modify | 0.77374 | 0.77374 | 0.77374 | 0.0 | 2.53 Other | | 0.09891 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5167.00 ave 5167 max 5167 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: 219440.0 ave 219440 max 219440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219440 Ave neighs/atom = 54.860000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850869814564, Press = 3.49969256516995 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13916.903 -13916.903 -14091.186 -14091.186 337.1629 337.1629 47942.933 47942.933 114.26852 114.26852 22000 -13920.48 -13920.48 -14093.337 -14093.337 334.40241 334.40241 47947.481 47947.481 -150.9279 -150.9279 Loop time of 30.1092 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.364 hours/ns, 33.212 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.072 | 29.072 | 29.072 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15919 | 0.15919 | 0.15919 | 0.0 | 0.53 Output | 0.00018272 | 0.00018272 | 0.00018272 | 0.0 | 0.00 Modify | 0.78049 | 0.78049 | 0.78049 | 0.0 | 2.59 Other | | 0.09776 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5220.00 ave 5220 max 5220 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: 219518.0 ave 219518 max 219518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219518 Ave neighs/atom = 54.879500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807378952043, Press = 4.66074345770521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.230 | 4.230 | 4.230 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13920.48 -13920.48 -14093.337 -14093.337 334.40241 334.40241 47947.481 47947.481 -150.9279 -150.9279 23000 -13924.673 -13924.673 -14094.637 -14094.637 328.8069 328.8069 47922.143 47922.143 219.38344 219.38344 Loop time of 31.3203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.700 hours/ns, 31.928 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.231 | 30.231 | 30.231 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1617 | 0.1617 | 0.1617 | 0.0 | 0.52 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.82717 | 0.82717 | 0.82717 | 0.0 | 2.64 Other | | 0.1004 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5135.00 ave 5135 max 5135 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: 219622.0 ave 219622 max 219622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219622 Ave neighs/atom = 54.905500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751827087365, Press = 3.36652790034197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13924.673 -13924.673 -14094.637 -14094.637 328.8069 328.8069 47922.143 47922.143 219.38344 219.38344 24000 -13920.281 -13920.281 -14091.647 -14091.647 331.51834 331.51834 47930.473 47930.473 430.91509 430.91509 Loop time of 30.3506 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.431 hours/ns, 32.948 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.323 | 29.323 | 29.323 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15597 | 0.15597 | 0.15597 | 0.0 | 0.51 Output | 0.0001813 | 0.0001813 | 0.0001813 | 0.0 | 0.00 Modify | 0.77297 | 0.77297 | 0.77297 | 0.0 | 2.55 Other | | 0.09827 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5184.00 ave 5184 max 5184 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: 219558.0 ave 219558 max 219558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219558 Ave neighs/atom = 54.889500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781813427061, Press = 2.24183002561153 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13920.281 -13920.281 -14091.647 -14091.647 331.51834 331.51834 47930.473 47930.473 430.91509 430.91509 25000 -13923.494 -13923.494 -14091.631 -14091.631 325.27072 325.27072 47926.568 47926.568 697.07215 697.07215 Loop time of 30.2493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.856 ns/day, 8.403 hours/ns, 33.059 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.222 | 29.222 | 29.222 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.51 Output | 0.00018261 | 0.00018261 | 0.00018261 | 0.0 | 0.00 Modify | 0.77414 | 0.77414 | 0.77414 | 0.0 | 2.56 Other | | 0.09902 | | | 0.33 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5207.00 ave 5207 max 5207 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: 219462.0 ave 219462 max 219462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219462 Ave neighs/atom = 54.865500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769842306697, Press = 0.555174333265495 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13923.494 -13923.494 -14091.631 -14091.631 325.27072 325.27072 47926.568 47926.568 697.07215 697.07215 26000 -13916.372 -13916.372 -14088.938 -14088.938 333.84027 333.84027 47946.716 47946.716 302.62864 302.62864 Loop time of 30.3242 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.423 hours/ns, 32.977 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.308 | 29.308 | 29.308 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.51 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.76449 | 0.76449 | 0.76449 | 0.0 | 2.52 Other | | 0.0988 | | | 0.33 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5239.00 ave 5239 max 5239 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: 219576.0 ave 219576 max 219576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219576 Ave neighs/atom = 54.894000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818302732166, Press = -0.163154740609651 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13916.372 -13916.372 -14088.938 -14088.938 333.84027 333.84027 47946.716 47946.716 302.62864 302.62864 27000 -13919.688 -13919.688 -14091.334 -14091.334 332.06105 332.06105 47950.887 47950.887 -325.22699 -325.22699 Loop time of 30.3789 on 1 procs for 1000 steps with 4000 atoms Performance: 2.844 ns/day, 8.439 hours/ns, 32.918 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.367 | 29.367 | 29.367 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.49 Output | 0.00018797 | 0.00018797 | 0.00018797 | 0.0 | 0.00 Modify | 0.76216 | 0.76216 | 0.76216 | 0.0 | 2.51 Other | | 0.09989 | | | 0.33 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5208.00 ave 5208 max 5208 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: 219648.0 ave 219648 max 219648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219648 Ave neighs/atom = 54.912000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849654032338, Press = -0.101682560804272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13919.688 -13919.688 -14091.334 -14091.334 332.06105 332.06105 47950.887 47950.887 -325.22699 -325.22699 28000 -13921.273 -13921.273 -14091.151 -14091.151 328.64131 328.64131 47945.54 47945.54 246.01372 246.01372 Loop time of 31.4884 on 1 procs for 1000 steps with 4000 atoms Performance: 2.744 ns/day, 8.747 hours/ns, 31.758 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.392 | 30.392 | 30.392 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16828 | 0.16828 | 0.16828 | 0.0 | 0.53 Output | 0.00022406 | 0.00022406 | 0.00022406 | 0.0 | 0.00 Modify | 0.82998 | 0.82998 | 0.82998 | 0.0 | 2.64 Other | | 0.09739 | | | 0.31 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5198.00 ave 5198 max 5198 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: 219370.0 ave 219370 max 219370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219370 Ave neighs/atom = 54.842500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.80184736384, Press = -0.524621799870341 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13921.273 -13921.273 -14091.151 -14091.151 328.64131 328.64131 47945.54 47945.54 246.01372 246.01372 29000 -13925.333 -13925.333 -14095.312 -14095.312 328.8361 328.8361 47918.822 47918.822 468.12319 468.12319 Loop time of 30.7322 on 1 procs for 1000 steps with 4000 atoms Performance: 2.811 ns/day, 8.537 hours/ns, 32.539 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.653 | 29.653 | 29.653 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17174 | 0.17174 | 0.17174 | 0.0 | 0.56 Output | 0.00018923 | 0.00018923 | 0.00018923 | 0.0 | 0.00 Modify | 0.81318 | 0.81318 | 0.81318 | 0.0 | 2.65 Other | | 0.09394 | | | 0.31 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5171.00 ave 5171 max 5171 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: 219784.0 ave 219784 max 219784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219784 Ave neighs/atom = 54.946000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770849524975, Press = 0.710563102707842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13925.333 -13925.333 -14095.312 -14095.312 328.8361 328.8361 47918.822 47918.822 468.12319 468.12319 30000 -13920.598 -13920.598 -14092.72 -14092.72 332.98031 332.98031 47903.315 47903.315 961.02893 961.02893 Loop time of 32.2388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.955 hours/ns, 31.018 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.17 | 31.17 | 31.17 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.49 Output | 0.00018873 | 0.00018873 | 0.00018873 | 0.0 | 0.00 Modify | 0.81097 | 0.81097 | 0.81097 | 0.0 | 2.52 Other | | 0.1002 | | | 0.31 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5210.00 ave 5210 max 5210 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: 219474.0 ave 219474 max 219474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219474 Ave neighs/atom = 54.868500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802325476969, Press = 0.0167583059349462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13920.598 -13920.598 -14092.72 -14092.72 332.98031 332.98031 47903.315 47903.315 961.02893 961.02893 31000 -13924.942 -13924.942 -14095.16 -14095.16 329.29855 329.29855 47912.532 47912.532 624.28339 624.28339 Loop time of 31.1053 on 1 procs for 1000 steps with 4000 atoms Performance: 2.778 ns/day, 8.640 hours/ns, 32.149 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.075 | 30.075 | 30.075 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.50 Output | 0.00018471 | 0.00018471 | 0.00018471 | 0.0 | 0.00 Modify | 0.77647 | 0.77647 | 0.77647 | 0.0 | 2.50 Other | | 0.09922 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5232.00 ave 5232 max 5232 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: 219550.0 ave 219550 max 219550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219550 Ave neighs/atom = 54.887500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827672133115, Press = -1.06898575631687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13924.942 -13924.942 -14095.16 -14095.16 329.29855 329.29855 47912.532 47912.532 624.28339 624.28339 32000 -13922.371 -13922.371 -14096.13 -14096.13 336.14893 336.14893 47949.073 47949.073 -349.93473 -349.93473 Loop time of 31.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 2.743 ns/day, 8.749 hours/ns, 31.748 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.469 | 30.469 | 30.469 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.49 Output | 0.00025297 | 0.00025297 | 0.00025297 | 0.0 | 0.00 Modify | 0.77371 | 0.77371 | 0.77371 | 0.0 | 2.46 Other | | 0.09985 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5219.00 ave 5219 max 5219 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: 219570.0 ave 219570 max 219570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219570 Ave neighs/atom = 54.892500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835399832854, Press = -1.33763778178687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13922.371 -13922.371 -14096.13 -14096.13 336.14893 336.14893 47949.073 47949.073 -349.93473 -349.93473 33000 -13916.944 -13916.944 -14091.763 -14091.763 338.19963 338.19963 47938.231 47938.231 314.23636 314.23636 Loop time of 32.0181 on 1 procs for 1000 steps with 4000 atoms Performance: 2.698 ns/day, 8.894 hours/ns, 31.232 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.917 | 30.917 | 30.917 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16848 | 0.16848 | 0.16848 | 0.0 | 0.53 Output | 0.00018386 | 0.00018386 | 0.00018386 | 0.0 | 0.00 Modify | 0.834 | 0.834 | 0.834 | 0.0 | 2.60 Other | | 0.09873 | | | 0.31 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5168.00 ave 5168 max 5168 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: 219686.0 ave 219686 max 219686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219686 Ave neighs/atom = 54.921500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939233327814, Press = -1.58651193292317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13916.944 -13916.944 -14091.763 -14091.763 338.19963 338.19963 47938.231 47938.231 314.23636 314.23636 34000 -13921.876 -13921.876 -14093.08 -14093.08 331.20504 331.20504 47952.703 47952.703 -237.40165 -237.40165 Loop time of 31.2423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.765 ns/day, 8.678 hours/ns, 32.008 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.226 | 30.226 | 30.226 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.48 Output | 0.00018753 | 0.00018753 | 0.00018753 | 0.0 | 0.00 Modify | 0.76381 | 0.76381 | 0.76381 | 0.0 | 2.44 Other | | 0.1007 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5162.00 ave 5162 max 5162 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: 219482.0 ave 219482 max 219482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219482 Ave neighs/atom = 54.870500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917987326753, Press = -4.12537249309218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13921.876 -13921.876 -14093.08 -14093.08 331.20504 331.20504 47952.703 47952.703 -237.40165 -237.40165 35000 -13922.873 -13922.873 -14093.605 -14093.605 330.29279 330.29279 47960.06 47960.06 -757.08317 -757.08317 Loop time of 31.2702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.763 ns/day, 8.686 hours/ns, 31.979 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.243 | 30.243 | 30.243 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.49 Output | 0.00018857 | 0.00018857 | 0.00018857 | 0.0 | 0.00 Modify | 0.77343 | 0.77343 | 0.77343 | 0.0 | 2.47 Other | | 0.1007 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5184.00 ave 5184 max 5184 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: 219644.0 ave 219644 max 219644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219644 Ave neighs/atom = 54.911000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946054139557, Press = -2.05663032949219 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13922.873 -13922.873 -14093.605 -14093.605 330.29279 330.29279 47960.06 47960.06 -757.08317 -757.08317 36000 -13923.028 -13923.028 -14094.357 -14094.357 331.44774 331.44774 47964.806 47964.806 -609.19301 -609.19301 Loop time of 31.444 on 1 procs for 1000 steps with 4000 atoms Performance: 2.748 ns/day, 8.734 hours/ns, 31.803 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.419 | 30.419 | 30.419 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.48 Output | 0.0001868 | 0.0001868 | 0.0001868 | 0.0 | 0.00 Modify | 0.77279 | 0.77279 | 0.77279 | 0.0 | 2.46 Other | | 0.101 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5144.00 ave 5144 max 5144 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: 219472.0 ave 219472 max 219472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219472 Ave neighs/atom = 54.868000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940664848933, Press = -0.921025429960533 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13923.028 -13923.028 -14094.357 -14094.357 331.44774 331.44774 47964.806 47964.806 -609.19301 -609.19301 37000 -13914.664 -13914.664 -14091.019 -14091.019 341.16957 341.16957 47975.37 47975.37 -543.32921 -543.32921 Loop time of 31.5044 on 1 procs for 1000 steps with 4000 atoms Performance: 2.742 ns/day, 8.751 hours/ns, 31.742 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.481 | 30.481 | 30.481 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15105 | 0.15105 | 0.15105 | 0.0 | 0.48 Output | 0.00025766 | 0.00025766 | 0.00025766 | 0.0 | 0.00 Modify | 0.77133 | 0.77133 | 0.77133 | 0.0 | 2.45 Other | | 0.1007 | | | 0.32 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5160.00 ave 5160 max 5160 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: 219582.0 ave 219582 max 219582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219582 Ave neighs/atom = 54.895500 Neighbor list builds = 0 Dangerous builds = 0 47943.7147507504 LAMMPS calculation completed