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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43614.2081218568 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_444394830472_001#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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.208 43614.208 4217.4031 4217.4031 1000 -17449.781 -17449.781 -17622.459 -17622.459 334.05733 334.05733 44046.904 44046.904 -1388.2897 -1388.2897 Loop time of 190.525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.924 hours/ns, 5.249 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 | 189.6 | 189.6 | 189.6 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14985 | 0.14985 | 0.14985 | 0.0 | 0.08 Output | 0.00026872 | 0.00026872 | 0.00026872 | 0.0 | 0.00 Modify | 0.67414 | 0.67414 | 0.67414 | 0.0 | 0.35 Other | | 0.09893 | | | 0.05 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17449.781 -17449.781 -17622.459 -17622.459 334.05733 334.05733 44046.904 44046.904 -1388.2897 -1388.2897 2000 -17450.519 -17450.519 -17624.209 -17624.209 336.01454 336.01454 44009.053 44009.053 -188.14654 -188.14654 Loop time of 204.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.735 hours/ns, 4.896 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 | 203.31 | 203.31 | 203.31 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.07 Output | 0.00028695 | 0.00028695 | 0.00028695 | 0.0 | 0.00 Modify | 0.68658 | 0.68658 | 0.68658 | 0.0 | 0.34 Other | | 0.1002 | | | 0.05 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: 314906.0 ave 314906 max 314906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314906 Ave neighs/atom = 78.726500 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17450.519 -17450.519 -17624.209 -17624.209 336.01454 336.01454 44009.053 44009.053 -188.14654 -188.14654 3000 -17460.399 -17460.399 -17630.163 -17630.163 328.42007 328.42007 43993.339 43993.339 350.39276 350.39276 Loop time of 204.093 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.693 hours/ns, 4.900 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 | 203.16 | 203.16 | 203.16 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15151 | 0.15151 | 0.15151 | 0.0 | 0.07 Output | 0.00021383 | 0.00021383 | 0.00021383 | 0.0 | 0.00 Modify | 0.68346 | 0.68346 | 0.68346 | 0.0 | 0.33 Other | | 0.1004 | | | 0.05 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: 314934.0 ave 314934 max 314934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314934 Ave neighs/atom = 78.733500 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17460.399 -17460.399 -17630.163 -17630.163 328.42007 328.42007 43993.339 43993.339 350.39276 350.39276 4000 -17452.458 -17452.458 -17624.328 -17624.328 332.4944 332.4944 44022.589 44022.589 -554.07669 -554.07669 Loop time of 202.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.388 hours/ns, 4.926 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 | 202.06 | 202.06 | 202.06 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15103 | 0.15103 | 0.15103 | 0.0 | 0.07 Output | 0.00025399 | 0.00025399 | 0.00025399 | 0.0 | 0.00 Modify | 0.67986 | 0.67986 | 0.67986 | 0.0 | 0.33 Other | | 0.1012 | | | 0.05 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: 314914.0 ave 314914 max 314914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314914 Ave neighs/atom = 78.728500 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17452.458 -17452.458 -17624.328 -17624.328 332.4944 332.4944 44022.589 44022.589 -554.07669 -554.07669 5000 -17452.106 -17452.106 -17627.367 -17627.367 339.05361 339.05361 43994.28 43994.28 537.20451 537.20451 Loop time of 201.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.917 hours/ns, 4.968 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 | 200.38 | 200.38 | 200.38 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14959 | 0.14959 | 0.14959 | 0.0 | 0.07 Output | 0.00024333 | 0.00024333 | 0.00024333 | 0.0 | 0.00 Modify | 0.67174 | 0.67174 | 0.67174 | 0.0 | 0.33 Other | | 0.09967 | | | 0.05 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: 314944.0 ave 314944 max 314944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314944 Ave neighs/atom = 78.736000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.248612436296, Press = 440.701901333939 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17452.106 -17452.106 -17627.367 -17627.367 339.05361 339.05361 43994.28 43994.28 537.20451 537.20451 6000 -17458.012 -17458.012 -17630.123 -17630.123 332.95955 332.95955 44003.222 44003.222 -71.85764 -71.85764 Loop time of 201.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.994 hours/ns, 4.961 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 | 200.63 | 200.63 | 200.63 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.07 Output | 0.00017808 | 0.00017808 | 0.00017808 | 0.0 | 0.00 Modify | 0.70021 | 0.70021 | 0.70021 | 0.0 | 0.35 Other | | 0.09887 | | | 0.05 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: 314970.0 ave 314970 max 314970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314970 Ave neighs/atom = 78.742500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364276047698, Press = -28.0718459423397 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17458.012 -17458.012 -17630.123 -17630.123 332.95955 332.95955 44003.222 44003.222 -71.85764 -71.85764 7000 -17453.221 -17453.221 -17625.918 -17625.918 334.09384 334.09384 44046.927 44046.927 -1661.179 -1661.179 Loop time of 201.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.062 hours/ns, 4.955 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 | 200.88 | 200.88 | 200.88 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.07 Output | 0.00017517 | 0.00017517 | 0.00017517 | 0.0 | 0.00 Modify | 0.69473 | 0.69473 | 0.69473 | 0.0 | 0.34 Other | | 0.09987 | | | 0.05 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: 314874.0 ave 314874 max 314874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314874 Ave neighs/atom = 78.718500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489523002672, Press = 30.5771099912847 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17453.221 -17453.221 -17625.918 -17625.918 334.09384 334.09384 44046.927 44046.927 -1661.179 -1661.179 8000 -17454.175 -17454.175 -17624.516 -17624.516 329.53777 329.53777 43929.781 43929.781 3012.4718 3012.4718 Loop time of 202.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.196 hours/ns, 4.943 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 | 201.35 | 201.35 | 201.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15132 | 0.15132 | 0.15132 | 0.0 | 0.07 Output | 0.00017901 | 0.00017901 | 0.00017901 | 0.0 | 0.00 Modify | 0.70334 | 0.70334 | 0.70334 | 0.0 | 0.35 Other | | 0.09954 | | | 0.05 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: 314902.0 ave 314902 max 314902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314902 Ave neighs/atom = 78.725500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117919501494, Press = 8.41768342376989 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17454.175 -17454.175 -17624.516 -17624.516 329.53777 329.53777 43929.781 43929.781 3012.4718 3012.4718 9000 -17459.47 -17459.47 -17629.664 -17629.664 329.25194 329.25194 44019.035 44019.035 -840.56038 -840.56038 Loop time of 201.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.897 hours/ns, 4.969 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 | 200.28 | 200.28 | 200.28 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15037 | 0.15037 | 0.15037 | 0.0 | 0.07 Output | 0.00017666 | 0.00017666 | 0.00017666 | 0.0 | 0.00 Modify | 0.69586 | 0.69586 | 0.69586 | 0.0 | 0.35 Other | | 0.0994 | | | 0.05 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: 315234.0 ave 315234 max 315234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315234 Ave neighs/atom = 78.808500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766894589756, Press = -4.28758438090977 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17459.47 -17459.47 -17629.664 -17629.664 329.25194 329.25194 44019.035 44019.035 -840.56038 -840.56038 10000 -17455.077 -17455.077 -17627.909 -17627.909 334.35472 334.35472 44010.511 44010.511 -337.53491 -337.53491 Loop time of 201.668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.019 hours/ns, 4.959 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 | 200.72 | 200.72 | 200.72 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14999 | 0.14999 | 0.14999 | 0.0 | 0.07 Output | 0.00017816 | 0.00017816 | 0.00017816 | 0.0 | 0.00 Modify | 0.6995 | 0.6995 | 0.6995 | 0.0 | 0.35 Other | | 0.1003 | | | 0.05 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: 314830.0 ave 314830 max 314830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314830 Ave neighs/atom = 78.707500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903847418484, Press = 9.7992133022658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17455.077 -17455.077 -17627.909 -17627.909 334.35472 334.35472 44010.511 44010.511 -337.53491 -337.53491 11000 -17452.544 -17452.544 -17627.308 -17627.308 338.09306 338.09306 43966.313 43966.313 1657.6032 1657.6032 Loop time of 205.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 56.967 hours/ns, 4.876 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 | 204.12 | 204.12 | 204.12 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.07 Output | 0.00017574 | 0.00017574 | 0.00017574 | 0.0 | 0.00 Modify | 0.71362 | 0.71362 | 0.71362 | 0.0 | 0.35 Other | | 0.1009 | | | 0.05 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: 314892.0 ave 314892 max 314892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314892 Ave neighs/atom = 78.723000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.992297728023, Press = 2.6847202156339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17452.544 -17452.544 -17627.308 -17627.308 338.09306 338.09306 43966.313 43966.313 1657.6032 1657.6032 12000 -17449.342 -17449.342 -17627.208 -17627.208 344.09304 344.09304 44041.322 44041.322 -1445.9946 -1445.9946 Loop time of 203.576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.549 hours/ns, 4.912 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 | 202.62 | 202.62 | 202.62 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.07 Output | 0.00022753 | 0.00022753 | 0.00022753 | 0.0 | 0.00 Modify | 0.70833 | 0.70833 | 0.70833 | 0.0 | 0.35 Other | | 0.09981 | | | 0.05 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: 315050.0 ave 315050 max 315050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315050 Ave neighs/atom = 78.762500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.983630800826, Press = -4.82356509887506 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17449.342 -17449.342 -17627.208 -17627.208 344.09304 344.09304 44041.322 44041.322 -1445.9946 -1445.9946 13000 -17454.935 -17454.935 -17629.023 -17629.023 336.78412 336.78412 44025.094 44025.094 -1013.3517 -1013.3517 Loop time of 202.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.152 hours/ns, 4.947 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 | 201.2 | 201.2 | 201.2 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15188 | 0.15188 | 0.15188 | 0.0 | 0.08 Output | 0.0002311 | 0.0002311 | 0.0002311 | 0.0 | 0.00 Modify | 0.6964 | 0.6964 | 0.6964 | 0.0 | 0.34 Other | | 0.09969 | | | 0.05 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: 314804.0 ave 314804 max 314804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314804 Ave neighs/atom = 78.701000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.348750540005, Press = 9.72932858538596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17454.935 -17454.935 -17629.023 -17629.023 336.78412 336.78412 44025.094 44025.094 -1013.3517 -1013.3517 14000 -17445.431 -17445.431 -17626.378 -17626.378 350.05435 350.05435 43944.343 43944.343 2567.2522 2567.2522 Loop time of 202.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.383 hours/ns, 4.927 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 | 202.03 | 202.03 | 202.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.07 Output | 0.00021962 | 0.00021962 | 0.00021962 | 0.0 | 0.00 Modify | 0.70251 | 0.70251 | 0.70251 | 0.0 | 0.35 Other | | 0.09979 | | | 0.05 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: 314806.0 ave 314806 max 314806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314806 Ave neighs/atom = 78.701500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439987162465, Press = 2.00102993632266 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17445.431 -17445.431 -17626.378 -17626.378 350.05435 350.05435 43944.343 43944.343 2567.2522 2567.2522 15000 -17457.118 -17457.118 -17632.32 -17632.32 338.94025 338.94025 44040.706 44040.706 -1655.5784 -1655.5784 Loop time of 203.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.556 hours/ns, 4.912 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 | 202.64 | 202.64 | 202.64 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.07 Output | 0.0001764 | 0.0001764 | 0.0001764 | 0.0 | 0.00 Modify | 0.70745 | 0.70745 | 0.70745 | 0.0 | 0.35 Other | | 0.1005 | | | 0.05 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: 315272.0 ave 315272 max 315272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315272 Ave neighs/atom = 78.818000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.572438609911, Press = -1.83481940670656 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17457.118 -17457.118 -17632.32 -17632.32 338.94025 338.94025 44040.706 44040.706 -1655.5784 -1655.5784 16000 -17458.647 -17458.647 -17627.453 -17627.453 326.56808 326.56808 44002.688 44002.688 -60.746023 -60.746023 Loop time of 203.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.595 hours/ns, 4.908 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 | 202.78 | 202.78 | 202.78 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.07 Output | 0.00022604 | 0.00022604 | 0.00022604 | 0.0 | 0.00 Modify | 0.70746 | 0.70746 | 0.70746 | 0.0 | 0.35 Other | | 0.09988 | | | 0.05 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: 314780.0 ave 314780 max 314780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314780 Ave neighs/atom = 78.695000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.433009986394, Press = 5.43982278895687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17458.647 -17458.647 -17627.453 -17627.453 326.56808 326.56808 44002.688 44002.688 -60.746023 -60.746023 17000 -17452.655 -17452.655 -17625.202 -17625.202 333.80475 333.80475 43982.919 43982.919 821.10721 821.10721 Loop time of 203.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.425 hours/ns, 4.923 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 | 202.18 | 202.18 | 202.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.07 Output | 0.00022247 | 0.00022247 | 0.00022247 | 0.0 | 0.00 Modify | 0.70183 | 0.70183 | 0.70183 | 0.0 | 0.35 Other | | 0.09983 | | | 0.05 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: 314964.0 ave 314964 max 314964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314964 Ave neighs/atom = 78.741000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.331397866165, Press = -0.360188049190092 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17452.655 -17452.655 -17625.202 -17625.202 333.80475 333.80475 43982.919 43982.919 821.10721 821.10721 18000 -17457.854 -17457.854 -17629.185 -17629.185 331.45148 331.45148 44021.813 44021.813 -775.26312 -775.26312 Loop time of 203.326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.480 hours/ns, 4.918 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 | 202.37 | 202.37 | 202.37 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.07 Output | 0.00017629 | 0.00017629 | 0.00017629 | 0.0 | 0.00 Modify | 0.70297 | 0.70297 | 0.70297 | 0.0 | 0.35 Other | | 0.1003 | | | 0.05 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: 315052.0 ave 315052 max 315052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315052 Ave neighs/atom = 78.763000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.318073005017, Press = 1.40781363145996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17457.854 -17457.854 -17629.185 -17629.185 331.45148 331.45148 44021.813 44021.813 -775.26312 -775.26312 19000 -17451.302 -17451.302 -17626.244 -17626.244 338.43738 338.43738 43989.076 43989.076 643.49649 643.49649 Loop time of 202.027 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.119 hours/ns, 4.950 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 | 201.08 | 201.08 | 201.08 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.07 Output | 0.00021586 | 0.00021586 | 0.00021586 | 0.0 | 0.00 Modify | 0.69631 | 0.69631 | 0.69631 | 0.0 | 0.34 Other | | 0.09992 | | | 0.05 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: 314870.0 ave 314870 max 314870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314870 Ave neighs/atom = 78.717500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381023918333, Press = 1.91622228989854 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17451.302 -17451.302 -17626.244 -17626.244 338.43738 338.43738 43989.076 43989.076 643.49649 643.49649 20000 -17452.227 -17452.227 -17623.497 -17623.497 331.33366 331.33366 44033.175 44033.175 -913.86503 -913.86503 Loop time of 201.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.101 hours/ns, 4.951 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 | 201.01 | 201.01 | 201.01 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.07 Output | 0.00017687 | 0.00017687 | 0.00017687 | 0.0 | 0.00 Modify | 0.69989 | 0.69989 | 0.69989 | 0.0 | 0.35 Other | | 0.09886 | | | 0.05 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: 315000.0 ave 315000 max 315000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315000 Ave neighs/atom = 78.750000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336910703401, Press = -2.30005685171523 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.227 -17452.227 -17623.497 -17623.497 331.33366 331.33366 44033.175 44033.175 -913.86503 -913.86503 21000 -17459.417 -17459.417 -17628.603 -17628.603 327.30146 327.30146 44007.746 44007.746 -369.11655 -369.11655 Loop time of 201.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.031 hours/ns, 4.958 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 | 200.76 | 200.76 | 200.76 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.07 Output | 0.00022136 | 0.00022136 | 0.00022136 | 0.0 | 0.00 Modify | 0.69786 | 0.69786 | 0.69786 | 0.0 | 0.35 Other | | 0.1001 | | | 0.05 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: 314970.0 ave 314970 max 314970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314970 Ave neighs/atom = 78.742500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.191065125629, Press = 5.23884706822563 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17459.417 -17459.417 -17628.603 -17628.603 327.30146 327.30146 44007.746 44007.746 -369.11655 -369.11655 22000 -17457.081 -17457.081 -17628.599 -17628.599 331.81221 331.81221 43941.65 43941.65 2522.5483 2522.5483 Loop time of 204.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.771 hours/ns, 4.893 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 | 203.41 | 203.41 | 203.41 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.07 Output | 0.00017893 | 0.00017893 | 0.00017893 | 0.0 | 0.00 Modify | 0.71279 | 0.71279 | 0.71279 | 0.0 | 0.35 Other | | 0.1002 | | | 0.05 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: 315032.0 ave 315032 max 315032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315032 ve neighs/atom = 78.705000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.545037521629, Press = 4.5141905597678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17473.813 -17473.813 -17637.05 -17637.05 315.79201 315.79201 43948.976 43948.976 1535.4593 1535.4593 23000 -17470.344 -17470.344 -17633.245 -17633.245 315.14348 315.14348 43963.593 43963.593 1184.2079 1184.2079 Loop time of 201.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.858 hours/ns, 4.973 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 | 200.15 | 200.15 | 200.15 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.07 Output | 0.0001786 | 0.0001786 | 0.0001786 | 0.0 | 0.00 Modify | 0.69544 | 0.69544 | 0.69544 | 0.0 | 0.35 Other | | 0.09639 | | | 0.05 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: 314942.0 ave 314942 max 314942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314942 Ave neighs/atom = 78.735500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.606047532609, Press = 1.10698226474013 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17470.344 -17470.344 -17633.245 -17633.245 315.14348 315.14348 43963.593 43963.593 1184.2079 1184.2079 24000 -17469.02 -17469.02 -17633.742 -17633.742 318.66595 318.66595 43995.607 43995.607 -242.76075 -242.76075 Loop time of 200.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.629 hours/ns, 4.993 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.32 | 199.32 | 199.32 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15149 | 0.15149 | 0.15149 | 0.0 | 0.08 Output | 0.0001768 | 0.0001768 | 0.0001768 | 0.0 | 0.00 Modify | 0.69371 | 0.69371 | 0.69371 | 0.0 | 0.35 Other | | 0.09595 | | | 0.05 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: 314900.0 ave 314900 max 314900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314900 Ave neighs/atom = 78.725000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.58710098958, Press = 0.488702289546751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17469.02 -17469.02 -17633.742 -17633.742 318.66595 318.66595 43995.607 43995.607 -242.76075 -242.76075 25000 -17475.819 -17475.819 -17635.819 -17635.819 309.53056 309.53056 43999.408 43999.408 -688.48265 -688.48265 Loop time of 202.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.173 hours/ns, 4.945 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 | 201.26 | 201.26 | 201.26 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15223 | 0.15223 | 0.15223 | 0.0 | 0.08 Output | 0.00017874 | 0.00017874 | 0.00017874 | 0.0 | 0.00 Modify | 0.70891 | 0.70891 | 0.70891 | 0.0 | 0.35 Other | | 0.09679 | | | 0.05 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: 314968.0 ave 314968 max 314968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314968 Ave neighs/atom = 78.742000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.683790921593, Press = 0.761205193899889 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17475.819 -17475.819 -17635.819 -17635.819 309.53056 309.53056 43999.408 43999.408 -688.48265 -688.48265 26000 -17475.33 -17475.33 -17635.863 -17635.863 310.56251 310.56251 44006.696 44006.696 -800.16573 -800.16573 Loop time of 200.385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.663 hours/ns, 4.990 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 | 199.43 | 199.43 | 199.43 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.08 Output | 0.00017008 | 0.00017008 | 0.00017008 | 0.0 | 0.00 Modify | 0.70371 | 0.70371 | 0.70371 | 0.0 | 0.35 Other | | 0.09757 | | | 0.05 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: 314926.0 ave 314926 max 314926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314926 Ave neighs/atom = 78.731500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.67749798265, Press = 1.37111969381607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17475.33 -17475.33 -17635.863 -17635.863 310.56251 310.56251 44006.696 44006.696 -800.16573 -800.16573 27000 -17472.971 -17472.971 -17635.723 -17635.723 314.85494 314.85494 44001.119 44001.119 -643.45023 -643.45023 Loop time of 200.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.575 hours/ns, 4.998 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 | 199.13 | 199.13 | 199.13 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15132 | 0.15132 | 0.15132 | 0.0 | 0.08 Output | 0.00017657 | 0.00017657 | 0.00017657 | 0.0 | 0.00 Modify | 0.6934 | 0.6934 | 0.6934 | 0.0 | 0.35 Other | | 0.09674 | | | 0.05 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: 314728.0 ave 314728 max 314728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314728 Ave neighs/atom = 78.682000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.677808669572, Press = 2.18823788258411 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17472.971 -17472.971 -17635.723 -17635.723 314.85494 314.85494 44001.119 44001.119 -643.45023 -643.45023 28000 -17470.031 -17470.031 -17631.996 -17631.996 313.3329 313.3329 43975.588 43975.588 488.22155 488.22155 Loop time of 200.418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.672 hours/ns, 4.990 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 | 199.47 | 199.47 | 199.47 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15057 | 0.15057 | 0.15057 | 0.0 | 0.08 Output | 0.00017212 | 0.00017212 | 0.00017212 | 0.0 | 0.00 Modify | 0.6956 | 0.6956 | 0.6956 | 0.0 | 0.35 Other | | 0.09685 | | | 0.05 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: 314912.0 ave 314912 max 314912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314912 Ave neighs/atom = 78.728000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.700893887388, Press = 2.17654493330491 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17470.031 -17470.031 -17631.996 -17631.996 313.3329 313.3329 43975.588 43975.588 488.22155 488.22155 29000 -17474.228 -17474.228 -17638.695 -17638.695 318.17272 318.17272 43949.667 43949.667 1358.8611 1358.8611 Loop time of 200.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.824 hours/ns, 4.976 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 | 200.01 | 200.01 | 200.01 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.08 Output | 0.00021846 | 0.00021846 | 0.00021846 | 0.0 | 0.00 Modify | 0.70372 | 0.70372 | 0.70372 | 0.0 | 0.35 Other | | 0.09759 | | | 0.05 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: 314972.0 ave 314972 max 314972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314972 Ave neighs/atom = 78.743000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.714242053139, Press = 1.53358391965815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17474.228 -17474.228 -17638.695 -17638.695 318.17272 318.17272 43949.667 43949.667 1358.8611 1358.8611 30000 -17470.426 -17470.426 -17633.455 -17633.455 315.38945 315.38945 43959.457 43959.457 1302.8811 1302.8811 Loop time of 200.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.799 hours/ns, 4.978 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 | 199.93 | 199.93 | 199.93 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15164 | 0.15164 | 0.15164 | 0.0 | 0.08 Output | 0.00056166 | 0.00056166 | 0.00056166 | 0.0 | 0.00 Modify | 0.70211 | 0.70211 | 0.70211 | 0.0 | 0.35 Other | | 0.09752 | | | 0.05 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: 314818.0 ave 314818 max 314818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314818 Ave neighs/atom = 78.704500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.694821739282, Press = -0.961249808731222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17470.426 -17470.426 -17633.455 -17633.455 315.38945 315.38945 43959.457 43959.457 1302.8811 1302.8811 31000 -17474.336 -17474.336 -17633.606 -17633.606 308.11789 308.11789 44010.006 44010.006 -1048.742 -1048.742 Loop time of 203.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.552 hours/ns, 4.912 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 | 202.62 | 202.62 | 202.62 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15312 | 0.15312 | 0.15312 | 0.0 | 0.08 Output | 0.00017687 | 0.00017687 | 0.00017687 | 0.0 | 0.00 Modify | 0.71205 | 0.71205 | 0.71205 | 0.0 | 0.35 Other | | 0.09712 | | | 0.05 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: 314910.0 ave 314910 max 314910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314910 Ave neighs/atom = 78.727500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.596084723435, Press = -2.03126684470181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17474.336 -17474.336 -17633.606 -17633.606 308.11789 308.11789 44010.006 44010.006 -1048.742 -1048.742 32000 -17471.293 -17471.293 -17635.604 -17635.604 317.87057 317.87057 44027.592 44027.592 -1638.5259 -1638.5259 Loop time of 200.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.780 hours/ns, 4.980 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 | 199.86 | 199.86 | 199.86 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15233 | 0.15233 | 0.15233 | 0.0 | 0.08 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.69613 | 0.69613 | 0.69613 | 0.0 | 0.35 Other | | 0.09603 | | | 0.05 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: 314860.0 ave 314860 max 314860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314860 Ave neighs/atom = 78.715000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.62235833983, Press = 0.617481995888353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17471.293 -17471.293 -17635.604 -17635.604 317.87057 317.87057 44027.592 44027.592 -1638.5259 -1638.5259 33000 -17473.77 -17473.77 -17635.208 -17635.208 312.31242 312.31242 43991.546 43991.546 -226.90482 -226.90482 Loop time of 202.414 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.226 hours/ns, 4.940 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.46 | 201.46 | 201.46 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.08 Output | 0.00018017 | 0.00018017 | 0.00018017 | 0.0 | 0.00 Modify | 0.7043 | 0.7043 | 0.7043 | 0.0 | 0.35 Other | | 0.09697 | | | 0.05 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: 314762.0 ave 314762 max 314762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314762 Ave neighs/atom = 78.690500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.59451321629, Press = 1.37362741518677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17473.77 -17473.77 -17635.208 -17635.208 312.31242 312.31242 43991.546 43991.546 -226.90482 -226.90482 34000 -17472.028 -17472.028 -17634.144 -17634.144 313.62351 313.62351 43977.318 43977.318 515.53648 515.53648 Loop time of 202.394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.221 hours/ns, 4.941 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 | 201.43 | 201.43 | 201.43 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.07 Output | 0.00017747 | 0.00017747 | 0.00017747 | 0.0 | 0.00 Modify | 0.70947 | 0.70947 | 0.70947 | 0.0 | 0.35 Other | | 0.09809 | | | 0.05 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: 314904.0 ave 314904 max 314904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314904 Ave neighs/atom = 78.726000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.585515479424, Press = 1.72083809744188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17472.028 -17472.028 -17634.144 -17634.144 313.62351 313.62351 43977.318 43977.318 515.53648 515.53648 35000 -17475.242 -17475.242 -17634.64 -17634.64 308.36657 308.36657 43936.832 43936.832 2047.4644 2047.4644 Loop time of 203.111 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.420 hours/ns, 4.923 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 | 202.15 | 202.15 | 202.15 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15184 | 0.15184 | 0.15184 | 0.0 | 0.07 Output | 0.00035975 | 0.00035975 | 0.00035975 | 0.0 | 0.00 Modify | 0.7082 | 0.7082 | 0.7082 | 0.0 | 0.35 Other | | 0.09816 | | | 0.05 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: 314988.0 ave 314988 max 314988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314988 Ave neighs/atom = 78.747000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.56626157454, Press = 0.792758180176293 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17475.242 -17475.242 -17634.64 -17634.64 308.36657 308.36657 43936.832 43936.832 2047.4644 2047.4644 36000 -17471.092 -17471.092 -17635.285 -17635.285 317.64236 317.64236 43962.589 43962.589 1060.3239 1060.3239 Loop time of 202.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.161 hours/ns, 4.946 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 | 201.22 | 201.22 | 201.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.07 Output | 0.00023325 | 0.00023325 | 0.00023325 | 0.0 | 0.00 Modify | 0.71139 | 0.71139 | 0.71139 | 0.0 | 0.35 Other | | 0.09776 | | | 0.05 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: 314908.0 ave 314908 max 314908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314908 Ave neighs/atom = 78.727000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.62759622666, Press = -1.51250658754547 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17471.092 -17471.092 -17635.285 -17635.285 317.64236 317.64236 43962.589 43962.589 1060.3239 1060.3239 37000 -17469.051 -17469.051 -17633.94 -17633.94 318.98949 318.98949 44036.798 44036.798 -1908.4212 -1908.4212 Loop time of 203.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.543 hours/ns, 4.913 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 | 202.58 | 202.58 | 202.58 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1527 | 0.1527 | 0.1527 | 0.0 | 0.08 Output | 0.00022782 | 0.00022782 | 0.00022782 | 0.0 | 0.00 Modify | 0.71845 | 0.71845 | 0.71845 | 0.0 | 0.35 Other | | 0.09881 | | | 0.05 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: 314846.0 ave 314846 max 314846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314846 Ave neighs/atom = 78.711500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.63256837504, Press = -1.14253491068883 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17469.051 -17469.051 -17633.94 -17633.94 318.98949 318.98949 44036.798 44036.798 -1908.4212 -1908.4212 38000 -17473.203 -17473.203 -17634.608 -17634.608 312.24743 312.24743 44031.874 44031.874 -1775.233 -1775.233 Loop time of 200.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.824 hours/ns, 4.976 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 | 200.01 | 200.01 | 200.01 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.08 Output | 0.000234 | 0.000234 | 0.000234 | 0.0 | 0.00 Modify | 0.70272 | 0.70272 | 0.70272 | 0.0 | 0.35 Other | | 0.09656 | | | 0.05 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: 314752.0 ave 314752 max 314752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314752 Ave neighs/atom = 78.688000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.640502284604, Press = 0.846531155378672 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17473.203 -17473.203 -17634.608 -17634.608 312.24743 312.24743 44031.874 44031.874 -1775.233 -1775.233 39000 -17469.744 -17469.744 -17633.806 -17633.806 317.3892 317.3892 44000.144 44000.144 -422.50933 -422.50933 Loop time of 205.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.209 hours/ns, 4.855 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 | 204.98 | 204.98 | 204.98 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.07 Output | 0.00017781 | 0.00017781 | 0.00017781 | 0.0 | 0.00 Modify | 0.71817 | 0.71817 | 0.71817 | 0.0 | 0.35 Other | | 0.09793 | | | 0.05 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: 314832.0 ave 314832 max 314832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314832 Ave neighs/atom = 78.708000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.616294689877, Press = 1.49790116090291 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17469.744 -17469.744 -17633.806 -17633.806 317.3892 317.3892 44000.144 44000.144 -422.50933 -422.50933 40000 -17477.699 -17477.699 -17637.611 -17637.611 309.36134 309.36134 43965.432 43965.432 667.75222 667.75222 Loop time of 204.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.678 hours/ns, 4.901 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 | 203.07 | 203.07 | 203.07 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.07 Output | 0.00017389 | 0.00017389 | 0.00017389 | 0.0 | 0.00 Modify | 0.71728 | 0.71728 | 0.71728 | 0.0 | 0.35 Other | | 0.0981 | | | 0.05 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: 314832.0 ave 314832 max 314832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314832 Ave neighs/atom = 78.708000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.562805330768, Press = 1.45313112710477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17477.699 -17477.699 -17637.611 -17637.611 309.36134 309.36134 43965.432 43965.432 667.75222 667.75222 41000 -17473.435 -17473.435 -17636.662 -17636.662 315.77317 315.77317 43963.458 43963.458 1075.931 1075.931 Loop time of 198.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.229 hours/ns, 5.030 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 | 197.89 | 197.89 | 197.89 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.08 Output | 0.00027291 | 0.00027291 | 0.00027291 | 0.0 | 0.00 Modify | 0.68652 | 0.68652 | 0.68652 | 0.0 | 0.35 Other | | 0.09703 | | | 0.05 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: 314904.0 ave 314904 max 314904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314904 Ave neighs/atom = 78.726000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.564019891486, Press = 0.562358392891511 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17473.435 -17473.435 -17636.662 -17636.662 315.77317 315.77317 43963.458 43963.458 1075.931 1075.931 42000 -17472.182 -17472.182 -17637.181 -17637.181 319.20158 319.20158 43983.466 43983.466 158.40849 158.40849 Loop time of 203.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.652 hours/ns, 4.903 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 | 202.98 | 202.98 | 202.98 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15239 | 0.15239 | 0.15239 | 0.0 | 0.07 Output | 0.00022545 | 0.00022545 | 0.00022545 | 0.0 | 0.00 Modify | 0.71483 | 0.71483 | 0.71483 | 0.0 | 0.35 Other | | 0.09735 | | | 0.05 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: 314902.0 ave 314902 max 314902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314902 Ave neighs/atom = 78.725500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.516875464147, Press = -0.767640949915114 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17472.182 -17472.182 -17637.181 -17637.181 319.20158 319.20158 43983.466 43983.466 158.40849 158.40849 43000 -17474.433 -17474.433 -17637.063 -17637.063 314.61934 314.61934 44050.478 44050.478 -2566.363 -2566.363 Loop time of 206.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.383 hours/ns, 4.841 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 | 205.59 | 205.59 | 205.59 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.07 Output | 0.00022367 | 0.00022367 | 0.00022367 | 0.0 | 0.00 Modify | 0.73242 | 0.73242 | 0.73242 | 0.0 | 0.35 Other | | 0.0991 | | | 0.05 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: 314798.0 ave 314798 max 314798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314798 Ave neighs/atom = 78.699500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.446034187211, Press = -0.266742474771071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17474.433 -17474.433 -17637.063 -17637.063 314.61934 314.61934 44050.478 44050.478 -2566.363 -2566.363 44000 -17475.669 -17475.669 -17634.98 -17634.98 308.19851 308.19851 44036.601 44036.601 -1892.3887 -1892.3887 Loop time of 205.606 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.113 hours/ns, 4.864 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 | 204.63 | 204.63 | 204.63 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15294 | 0.15294 | 0.15294 | 0.0 | 0.07 Output | 0.00024125 | 0.00024125 | 0.00024125 | 0.0 | 0.00 Modify | 0.72724 | 0.72724 | 0.72724 | 0.0 | 0.35 Other | | 0.0986 | | | 0.05 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: 314618.0 ave 314618 max 314618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314618 Ave neighs/atom = 78.654500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426602199347, Press = 1.45075859843567 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17475.669 -17475.669 -17634.98 -17634.98 308.19851 308.19851 44036.601 44036.601 -1892.3887 -1892.3887 45000 -17471.983 -17471.983 -17634.578 -17634.578 314.55207 314.55207 43985.433 43985.433 127.99507 127.99507 Loop time of 207.151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.542 hours/ns, 4.827 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 | 206.17 | 206.17 | 206.17 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15367 | 0.15367 | 0.15367 | 0.0 | 0.07 Output | 0.00023386 | 0.00023386 | 0.00023386 | 0.0 | 0.00 Modify | 0.72532 | 0.72532 | 0.72532 | 0.0 | 0.35 Other | | 0.09888 | | | 0.05 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: 314750.0 ave 314750 max 314750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314750 Ave neighs/atom = 78.687500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.482347170615, Press = 1.64993904250549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17471.983 -17471.983 -17634.578 -17634.578 314.55207 314.55207 43985.433 43985.433 127.99507 127.99507 46000 -17470.398 -17470.398 -17632.638 -17632.638 313.86331 313.86331 43968.072 43968.072 958.47504 958.47504 Loop time of 205.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 56.994 hours/ns, 4.874 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 | 204.2 | 204.2 | 204.2 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.07 Output | 0.00022093 | 0.00022093 | 0.00022093 | 0.0 | 0.00 Modify | 0.7232 | 0.7232 | 0.7232 | 0.0 | 0.35 Other | | 0.09828 | | | 0.05 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: 314906.0 ave 314906 max 314906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314906 Ave neighs/atom = 78.726500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.47615521058, Press = 1.07460499147776 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17470.398 -17470.398 -17632.638 -17632.638 313.86331 313.86331 43968.072 43968.072 958.47504 958.47504 47000 -17473.478 -17473.478 -17634.89 -17634.89 312.26273 312.26273 43951.013 43951.013 1627.5709 1627.5709 Loop time of 204.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.853 hours/ns, 4.886 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 | 203.7 | 203.7 | 203.7 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15351 | 0.15351 | 0.15351 | 0.0 | 0.08 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.7149 | 0.7149 | 0.7149 | 0.0 | 0.35 Other | | 0.09826 | | | 0.05 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: 314946.0 ave 314946 max 314946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314946 Ave neighs/atom = 78.736500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.485404409881, Press = 0.499085578794533 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17473.478 -17473.478 -17634.89 -17634.89 312.26273 312.26273 43951.013 43951.013 1627.5709 1627.5709 48000 -17470.166 -17470.166 -17635.747 -17635.747 320.32765 320.32765 43963.983 43963.983 1083.864 1083.864 Loop time of 205.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.138 hours/ns, 4.862 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 | 204.72 | 204.72 | 204.72 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15265 | 0.15265 | 0.15265 | 0.0 | 0.07 Output | 0.00018769 | 0.00018769 | 0.00018769 | 0.0 | 0.00 Modify | 0.72521 | 0.72521 | 0.72521 | 0.0 | 0.35 Other | | 0.09854 | | | 0.05 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: 314934.0 ave 314934 max 314934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314934 Ave neighs/atom = 78.733500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.522085214674, Press = -0.210422199113137 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17470.166 -17470.166 -17635.747 -17635.747 320.32765 320.32765 43963.983 43963.983 1083.864 1083.864 49000 -17470.221 -17470.221 -17635.597 -17635.597 319.93032 319.93032 43995.983 43995.983 -224.55863 -224.55863 Loop time of 205.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 56.954 hours/ns, 4.877 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 | 204.06 | 204.06 | 204.06 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.07 Output | 0.00017736 | 0.00017736 | 0.00017736 | 0.0 | 0.00 Modify | 0.72256 | 0.72256 | 0.72256 | 0.0 | 0.35 Other | | 0.09917 | | | 0.05 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: 314826.0 ave 314826 max 314826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314826 Ave neighs/atom = 78.706500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.512902617056, Press = -0.102024811128409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17470.221 -17470.221 -17635.597 -17635.597 319.93032 319.93032 43995.983 43995.983 -224.55863 -224.55863 50000 -17473.956 -17473.956 -17634.325 -17634.325 310.24417 310.24417 44021.451 44021.451 -1403.2881 -1403.2881 Loop time of 208.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.856 hours/ns, 4.801 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 | 207.29 | 207.29 | 207.29 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15589 | 0.15589 | 0.15589 | 0.0 | 0.07 Output | 0.00023015 | 0.00023015 | 0.00023015 | 0.0 | 0.00 Modify | 0.73861 | 0.73861 | 0.73861 | 0.0 | 0.35 Other | | 0.09999 | | | 0.05 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: 314828.0 ave 314828 max 314828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314828 Ave neighs/atom = 78.707000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.457708147939, Press = 0.0846971466178222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17473.956 -17473.956 -17634.325 -17634.325 310.24417 310.24417 44021.451 44021.451 -1403.2881 -1403.2881 51000 -17476.042 -17476.042 -17636.837 -17636.837 311.06849 311.06849 44024.181 44024.181 -1654.3345 -1654.3345 Loop time of 204.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.828 hours/ns, 4.888 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 | 203.61 | 203.61 | 203.61 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.07 Output | 0.00017919 | 0.00017919 | 0.00017919 | 0.0 | 0.00 Modify | 0.72395 | 0.72395 | 0.72395 | 0.0 | 0.35 Other | | 0.09889 | | | 0.05 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: 314742.0 ave 314742 max 314742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314742 Ave neighs/atom = 78.685500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.436590874935, Press = 1.41104062930836 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17476.042 -17476.042 -17636.837 -17636.837 311.06849 311.06849 44024.181 44024.181 -1654.3345 -1654.3345 52000 -17471.172 -17471.172 -17634.852 -17634.852 316.64997 316.64997 43939.478 43939.478 2042.0331 2042.0331 Loop time of 201.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.860 hours/ns, 4.973 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 | 200.15 | 200.15 | 200.15 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.07 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.70241 | 0.70241 | 0.70241 | 0.0 | 0.35 Other | | 0.09775 | | | 0.05 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: 314680.0 ave 314680 max 314680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314680 Ave neighs/atom = 78.670000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41930550371, Press = 3.06102170953933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17471.172 -17471.172 -17634.852 -17634.852 316.64997 316.64997 43939.478 43939.478 2042.0331 2042.0331 53000 -17473.921 -17473.921 -17636.34 -17636.34 314.21126 314.21126 43948.388 43948.388 1444.2039 1444.2039 Loop time of 203.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.583 hours/ns, 4.909 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 | 202.73 | 202.73 | 202.73 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.07 Output | 0.00017843 | 0.00017843 | 0.00017843 | 0.0 | 0.00 Modify | 0.71301 | 0.71301 | 0.71301 | 0.0 | 0.35 Other | | 0.09886 | | | 0.05 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: 315022.0 ave 315022 max 315022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315022 Ave neighs/atom = 78.755500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365898406078, Press = 0.548430457527044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17473.921 -17473.921 -17636.34 -17636.34 314.21126 314.21126 43948.388 43948.388 1444.2039 1444.2039 54000 -17474.082 -17474.082 -17633.524 -17633.524 308.4511 308.4511 43978.526 43978.526 325.3856 325.3856 Loop time of 206.757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.432 hours/ns, 4.837 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 | 205.78 | 205.78 | 205.78 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.07 Output | 0.00017967 | 0.00017967 | 0.00017967 | 0.0 | 0.00 Modify | 0.72694 | 0.72694 | 0.72694 | 0.0 | 0.35 Other | | 0.09968 | | | 0.05 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: 314850.0 ave 314850 max 314850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314850 Ave neighs/atom = 78.712500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.36993503679, Press = 0.0659245281714792 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17474.082 -17474.082 -17633.524 -17633.524 308.4511 308.4511 43978.526 43978.526 325.3856 325.3856 55000 -17472.46 -17472.46 -17635.807 -17635.807 316.005 316.005 43997.991 43997.991 -330.09045 -330.09045 Loop time of 207.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.639 hours/ns, 4.819 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 | 206.52 | 206.52 | 206.52 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15298 | 0.15298 | 0.15298 | 0.0 | 0.07 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.72996 | 0.72996 | 0.72996 | 0.0 | 0.35 Other | | 0.0994 | | | 0.05 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: 315030.0 ave 315030 max 315030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315030 Ave neighs/atom = 78.757500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.351026328784, Press = 0.481227157809107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17472.46 -17472.46 -17635.807 -17635.807 316.005 316.005 43997.991 43997.991 -330.09045 -330.09045 56000 -17477.063 -17477.063 -17637.329 -17637.329 310.04561 310.04561 43997.406 43997.406 -571.32866 -571.32866 Loop time of 201.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.851 hours/ns, 4.974 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 | 200.11 | 200.11 | 200.11 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14913 | 0.14913 | 0.14913 | 0.0 | 0.07 Output | 0.0001825 | 0.0001825 | 0.0001825 | 0.0 | 0.00 Modify | 0.7067 | 0.7067 | 0.7067 | 0.0 | 0.35 Other | | 0.0983 | | | 0.05 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: 314774.0 ave 314774 max 314774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314774 Ave neighs/atom = 78.693500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.299702256961, Press = 0.719828289223191 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17477.063 -17477.063 -17637.329 -17637.329 310.04561 310.04561 43997.406 43997.406 -571.32866 -571.32866 57000 -17475.404 -17475.404 -17635.906 -17635.906 310.50191 310.50191 43978.11 43978.11 450.465 450.465 Loop time of 206.819 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.450 hours/ns, 4.835 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 | 205.83 | 205.83 | 205.83 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15444 | 0.15444 | 0.15444 | 0.0 | 0.07 Output | 0.0001839 | 0.0001839 | 0.0001839 | 0.0 | 0.00 Modify | 0.73109 | 0.73109 | 0.73109 | 0.0 | 0.35 Other | | 0.09988 | | | 0.05 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: 314792.0 ave 314792 max 314792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314792 Ave neighs/atom = 78.698000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.28469552098, Press = 1.26021582227652 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17475.404 -17475.404 -17635.906 -17635.906 310.50191 310.50191 43978.11 43978.11 450.465 450.465 58000 -17471.739 -17471.739 -17633.532 -17633.532 313.00056 313.00056 43937.606 43937.606 2067.7688 2067.7688 Loop time of 208.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.856 hours/ns, 4.801 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 | 207.29 | 207.29 | 207.29 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.07 Output | 0.00021753 | 0.00021753 | 0.00021753 | 0.0 | 0.00 Modify | 0.73457 | 0.73457 | 0.73457 | 0.0 | 0.35 Other | | 0.1002 | | | 0.05 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: 314738.0 ave 314738 max 314738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314738 Ave neighs/atom = 78.684500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.246547819442, Press = 0.424441990556882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17471.739 -17471.739 -17633.532 -17633.532 313.00056 313.00056 43937.606 43937.606 2067.7688 2067.7688 59000 -17474.669 -17474.669 -17635.525 -17635.525 311.18677 311.18677 43955.022 43955.022 1175.2373 1175.2373 Loop time of 204.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.670 hours/ns, 4.902 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 | 203.05 | 203.05 | 203.05 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.07 Output | 0.00022277 | 0.00022277 | 0.00022277 | 0.0 | 0.00 Modify | 0.71609 | 0.71609 | 0.71609 | 0.0 | 0.35 Other | | 0.09947 | | | 0.05 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: 315046.0 ave 315046 max 315046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315046 Ave neighs/atom = 78.761500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.236133512656, Press = -0.437935350478207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17474.669 -17474.669 -17635.525 -17635.525 311.18677 311.18677 43955.022 43955.022 1175.2373 1175.2373 60000 -17477.036 -17477.036 -17638.217 -17638.217 311.8141 311.8141 44009.653 44009.653 -1152.8629 -1152.8629 Loop time of 205.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.191 hours/ns, 4.857 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 | 204.91 | 204.91 | 204.91 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.07 Output | 0.00017665 | 0.00017665 | 0.00017665 | 0.0 | 0.00 Modify | 0.7247 | 0.7247 | 0.7247 | 0.0 | 0.35 Other | | 0.09908 | | | 0.05 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: 315004.0 ave 315004 max 315004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315004 Ave neighs/atom = 78.751000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.214136021856, Press = -0.558441609020813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17477.036 -17477.036 -17638.217 -17638.217 311.8141 311.8141 44009.653 44009.653 -1152.8629 -1152.8629 61000 -17472.391 -17472.391 -17634.242 -17634.242 313.11104 313.11104 44013.492 44013.492 -1001.1123 -1001.1123 Loop time of 205.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.053 hours/ns, 4.869 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 | 204.42 | 204.42 | 204.42 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15324 | 0.15324 | 0.15324 | 0.0 | 0.07 Output | 0.00018568 | 0.00018568 | 0.00018568 | 0.0 | 0.00 Modify | 0.72152 | 0.72152 | 0.72152 | 0.0 | 0.35 Other | | 0.09918 | | | 0.05 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: 314734.0 ave 314734 max 314734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314734 Ave neighs/atom = 78.683500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189191225989, Press = 0.582042922395783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17472.391 -17472.391 -17634.242 -17634.242 313.11104 313.11104 44013.492 44013.492 -1001.1123 -1001.1123 62000 -17473.371 -17473.371 -17634.603 -17634.603 311.9144 311.9144 43983.633 43983.633 299.24645 299.24645 Loop time of 205.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.088 hours/ns, 4.866 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 | 204.54 | 204.54 | 204.54 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.07 Output | 0.00017683 | 0.00017683 | 0.00017683 | 0.0 | 0.00 Modify | 0.71963 | 0.71963 | 0.71963 | 0.0 | 0.35 Other | | 0.09909 | | | 0.05 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: 314828.0 ave 314828 max 314828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314828 Ave neighs/atom = 78.707000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.183700037628, Press = 0.774839913297046 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17473.371 -17473.371 -17634.603 -17634.603 311.9144 311.9144 43983.633 43983.633 299.24645 299.24645 63000 -17476.386 -17476.386 -17637.887 -17637.887 312.43521 312.43521 43969.124 43969.124 554.56068 554.56068 Loop time of 206.093 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.248 hours/ns, 4.852 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 | 205.11 | 205.11 | 205.11 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.07 Output | 0.00018008 | 0.00018008 | 0.00018008 | 0.0 | 0.00 Modify | 0.72745 | 0.72745 | 0.72745 | 0.0 | 0.35 Other | | 0.09932 | | | 0.05 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: 314824.0 ave 314824 max 314824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314824 Ave neighs/atom = 78.706000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184643349855, Press = 0.405435790558005 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17476.386 -17476.386 -17637.887 -17637.887 312.43521 312.43521 43969.124 43969.124 554.56068 554.56068 64000 -17475.061 -17475.061 -17636.317 -17636.317 311.95922 311.95922 43970.662 43970.662 599.53899 599.53899 Loop time of 207.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.721 hours/ns, 4.812 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 | 206.8 | 206.8 | 206.8 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.07 Output | 0.00022508 | 0.00022508 | 0.00022508 | 0.0 | 0.00 Modify | 0.73904 | 0.73904 | 0.73904 | 0.0 | 0.36 Other | | 0.1005 | | | 0.05 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: 314820.0 ave 314820 max 314820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314820 Ave neighs/atom = 78.705000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.177481007937, Press = -0.274271467906974 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17475.061 -17475.061 -17636.317 -17636.317 311.95922 311.95922 43970.662 43970.662 599.53899 599.53899 65000 -17475.458 -17475.458 -17637.169 -17637.169 312.84073 312.84073 44044.957 44044.957 -2389.6833 -2389.6833 Loop time of 205.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.218 hours/ns, 4.855 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 | 205.01 | 205.01 | 205.01 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.07 Output | 0.00017704 | 0.00017704 | 0.00017704 | 0.0 | 0.00 Modify | 0.72576 | 0.72576 | 0.72576 | 0.0 | 0.35 Other | | 0.09875 | | | 0.05 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: 314822.0 ave 314822 max 314822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314822 Ave neighs/atom = 78.705500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.190698569971, Press = -0.368151705246817 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17475.458 -17475.458 -17637.169 -17637.169 312.84073 312.84073 44044.957 44044.957 -2389.6833 -2389.6833 66000 -17469.616 -17469.616 -17631.326 -17631.326 312.83987 312.83987 44040.241 44040.241 -1796.9959 -1796.9959 Loop time of 206.305 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.307 hours/ns, 4.847 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 | 205.32 | 205.32 | 205.32 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15471 | 0.15471 | 0.15471 | 0.0 | 0.07 Output | 0.00017845 | 0.00017845 | 0.00017845 | 0.0 | 0.00 Modify | 0.73136 | 0.73136 | 0.73136 | 0.0 | 0.35 Other | | 0.09986 | | | 0.05 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: 314704.0 ave 314704 max 314704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314704 Ave neighs/atom = 78.676000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.191911921649, Press = 0.982846307249068 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17469.616 -17469.616 -17631.326 -17631.326 312.83987 312.83987 44040.241 44040.241 -1796.9959 -1796.9959 67000 -17473.227 -17473.227 -17632.802 -17632.802 308.70898 308.70898 43979.618 43979.618 363.71913 363.71913 Loop time of 201.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.079 hours/ns, 4.953 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 | 200.92 | 200.92 | 200.92 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15099 | 0.15099 | 0.15099 | 0.0 | 0.07 Output | 0.00017629 | 0.00017629 | 0.00017620022375 | 0.00022375 | 0.0 | 0.00 Modify | 0.7181 | 0.7181 | 0.7181 | 0.0 | 0.36 Other | | 0.101 | | | 0.05 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: 314558.0 ave 314558 max 314558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314558 Ave neighs/atom = 78.639500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945563226843, Press = 0.103365032670404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17491.34 -17491.34 -17640.81 -17640.81 289.15965 289.15965 43971.313 43971.313 147.87756 147.87756 68000 -17495.707 -17495.707 -17645.827 -17645.827 290.41658 290.41658 43978.831 43978.831 -512.96806 -512.96806 Loop time of 200.771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.770 hours/ns, 4.981 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 | 199.81 | 199.81 | 199.81 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14826 | 0.14826 | 0.14826 | 0.0 | 0.07 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.70872 | 0.70872 | 0.70872 | 0.0 | 0.35 Other | | 0.09981 | | | 0.05 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: 314758.0 ave 314758 max 314758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314758 Ave neighs/atom = 78.689500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932043535508, Press = 0.381637808409955 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17495.707 -17495.707 -17645.827 -17645.827 290.41658 290.41658 43978.831 43978.831 -512.96806 -512.96806 69000 -17491.595 -17491.595 -17644.434 -17644.434 295.6777 295.6777 43980.62 43980.62 -295.73688 -295.73688 Loop time of 205.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.031 hours/ns, 4.871 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 | 204.34 | 204.34 | 204.34 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15026 | 0.15026 | 0.15026 | 0.0 | 0.07 Output | 0.00021392 | 0.00021392 | 0.00021392 | 0.0 | 0.00 Modify | 0.72292 | 0.72292 | 0.72292 | 0.0 | 0.35 Other | | 0.1005 | | | 0.05 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: 314662.0 ave 314662 max 314662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314662 Ave neighs/atom = 78.665500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953728207894, Press = 0.58704212424088 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17491.595 -17491.595 -17644.434 -17644.434 295.6777 295.6777 43980.62 43980.62 -295.73688 -295.73688 70000 -17496.656 -17496.656 -17647.303 -17647.303 291.43783 291.43783 43989.483 43989.483 -885.29747 -885.29747 Loop time of 201.683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.023 hours/ns, 4.958 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 | 200.73 | 200.73 | 200.73 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.07 Output | 0.0001796 | 0.0001796 | 0.0001796 | 0.0 | 0.00 Modify | 0.70752 | 0.70752 | 0.70752 | 0.0 | 0.35 Other | | 0.1 | | | 0.05 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: 314646.0 ave 314646 max 314646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314646 Ave neighs/atom = 78.661500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928845152363, Press = 0.877913409132377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17496.656 -17496.656 -17647.303 -17647.303 291.43783 291.43783 43989.483 43989.483 -885.29747 -885.29747 71000 -17493.933 -17493.933 -17641.977 -17641.977 286.40095 286.40095 43994.645 43994.645 -1038.566 -1038.566 Loop time of 198.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.204 hours/ns, 5.032 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 | 197.79 | 197.79 | 197.79 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14635 | 0.14635 | 0.14635 | 0.0 | 0.07 Output | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.00 Modify | 0.70114 | 0.70114 | 0.70114 | 0.0 | 0.35 Other | | 0.09977 | | | 0.05 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: 314594.0 ave 314594 max 314594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314594 Ave neighs/atom = 78.648500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934408257227, Press = 0.729633998080355 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17493.933 -17493.933 -17641.977 -17641.977 286.40095 286.40095 43994.645 43994.645 -1038.566 -1038.566 72000 -17489.813 -17489.813 -17642.679 -17642.679 295.72911 295.72911 43992.931 43992.931 -906.15044 -906.15044 Loop time of 205.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 56.983 hours/ns, 4.875 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 | 204.16 | 204.16 | 204.16 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.07 Output | 0.00017641 | 0.00017641 | 0.00017641 | 0.0 | 0.00 Modify | 0.72965 | 0.72965 | 0.72965 | 0.0 | 0.36 Other | | 0.1011 | | | 0.05 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: 314752.0 ave 314752 max 314752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314752 Ave neighs/atom = 78.688000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.955012073838, Press = 0.358152781877647 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17489.813 -17489.813 -17642.679 -17642.679 295.72911 295.72911 43992.931 43992.931 -906.15044 -906.15044 73000 -17493.597 -17493.597 -17643.535 -17643.535 290.06559 290.06559 43984.07 43984.07 -728.3735 -728.3735 Loop time of 204.618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.838 hours/ns, 4.887 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 | 203.65 | 203.65 | 203.65 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.07 Output | 0.00017725 | 0.00017725 | 0.00017725 | 0.0 | 0.00 Modify | 0.7213 | 0.7213 | 0.7213 | 0.0 | 0.35 Other | | 0.101 | | | 0.05 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: 314868.0 ave 314868 max 314868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314868 Ave neighs/atom = 78.717000 Neighbor list builds = 0 Dangerous builds = 0 43970.457646458 LAMMPS calculation completed