LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0 0 0) to (40.419339 40.419339 40.419339) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.419339 40.419339 40.419339) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66034.0013456933 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_332211522050_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13308.492 -13308.492 -13480.701 -13480.701 333.15 333.15 66034.001 66034.001 2785.5335 2785.5335 1000 -13104.862 -13104.862 -13282.053 -13282.053 342.78719 342.78719 67943.731 67943.731 -581.15192 -581.15192 Loop time of 193.027 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.619 hours/ns, 5.181 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 | 192.11 | 192.11 | 192.11 | 0.0 | 99.52 Neigh | 0.038641 | 0.038641 | 0.038641 | 0.0 | 0.02 Comm | 0.112 | 0.112 | 0.112 | 0.0 | 0.06 Output | 0.00023442 | 0.00023442 | 0.00023442 | 0.0 | 0.00 Modify | 0.67819 | 0.67819 | 0.67819 | 0.0 | 0.35 Other | | 0.09065 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4050 ave 4050 max 4050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213650 ave 213650 max 213650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213650 Ave neighs/atom = 53.4125 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13104.862 -13104.862 -13282.053 -13282.053 342.78719 342.78719 67943.731 67943.731 -581.15192 -581.15192 2000 -13129.741 -13129.741 -13297.688 -13297.688 324.90479 324.90479 67790.106 67790.106 -37.164827 -37.164827 Loop time of 203.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.474 hours/ns, 4.919 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 | 202.43 | 202.43 | 202.43 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.06 Output | 0.00022719 | 0.00022719 | 0.00022719 | 0.0 | 0.00 Modify | 0.67324 | 0.67324 | 0.67324 | 0.0 | 0.33 Other | | 0.09198 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4044 ave 4044 max 4044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213458 ave 213458 max 213458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213458 Ave neighs/atom = 53.3645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13129.741 -13129.741 -13297.688 -13297.688 324.90479 324.90479 67790.106 67790.106 -37.164827 -37.164827 3000 -13112.684 -13112.684 -13288.635 -13288.635 340.39008 340.39008 67846.237 67846.237 195.90968 195.90968 Loop time of 202.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.198 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 | 201.44 | 201.44 | 201.44 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.06 Output | 0.00022845 | 0.00022845 | 0.00022845 | 0.0 | 0.00 Modify | 0.67159 | 0.67159 | 0.67159 | 0.0 | 0.33 Other | | 0.09286 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103 ave 4103 max 4103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214062 ave 214062 max 214062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214062 Ave neighs/atom = 53.5155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13112.684 -13112.684 -13288.635 -13288.635 340.39008 340.39008 67846.237 67846.237 195.90968 195.90968 4000 -13126.316 -13126.316 -13295.651 -13295.651 327.59007 327.59007 67794.633 67794.633 213.16223 213.16223 Loop time of 202.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.250 hours/ns, 4.938 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 | 201.62 | 201.62 | 201.62 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11202 | 0.11202 | 0.11202 | 0.0 | 0.06 Output | 0.00022823 | 0.00022823 | 0.00022823 | 0.0 | 0.00 Modify | 0.67242 | 0.67242 | 0.67242 | 0.0 | 0.33 Other | | 0.09296 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4017 ave 4017 max 4017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213882 ave 213882 max 213882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213882 Ave neighs/atom = 53.4705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13126.316 -13126.316 -13295.651 -13295.651 327.59007 327.59007 67794.633 67794.633 213.16223 213.16223 5000 -13116.122 -13116.122 -13287.189 -13287.189 330.94066 330.94066 67861.966 67861.966 -76.988334 -76.988334 Loop time of 204.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.677 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 | 203.15 | 203.15 | 203.15 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11357 | 0.11357 | 0.11357 | 0.0 | 0.06 Output | 0.00019886 | 0.00019886 | 0.00019886 | 0.0 | 0.00 Modify | 0.68257 | 0.68257 | 0.68257 | 0.0 | 0.33 Other | | 0.09346 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4063 ave 4063 max 4063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214044 ave 214044 max 214044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214044 Ave neighs/atom = 53.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.979033971874, Press = 131.293895430504 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13116.122 -13116.122 -13287.189 -13287.189 330.94066 330.94066 67861.966 67861.966 -76.988334 -76.988334 6000 -13123.887 -13123.887 -13294.25 -13294.25 329.57853 329.57853 67790.112 67790.112 246.73528 246.73528 Loop time of 203.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.423 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 | 202.22 | 202.22 | 202.22 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11061 | 0.11061 | 0.11061 | 0.0 | 0.05 Output | 0.00018818 | 0.00018818 | 0.00018818 | 0.0 | 0.00 Modify | 0.70169 | 0.70169 | 0.70169 | 0.0 | 0.35 Other | | 0.09262 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4019 ave 4019 max 4019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213856 ave 213856 max 213856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213856 Ave neighs/atom = 53.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060152861541, Press = 11.4504325227206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13123.887 -13123.887 -13294.25 -13294.25 329.57853 329.57853 67790.112 67790.112 246.73528 246.73528 7000 -13118.729 -13118.729 -13290.568 -13290.568 332.4337 332.4337 67864.209 67864.209 -215.24496 -215.24496 Loop time of 202.576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.271 hours/ns, 4.936 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.68 | 201.68 | 201.68 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.05 Output | 0.00018794 | 0.00018794 | 0.00018794 | 0.0 | 0.00 Modify | 0.69534 | 0.69534 | 0.69534 | 0.0 | 0.34 Other | | 0.09252 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4006 ave 4006 max 4006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214036 ave 214036 max 214036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214036 Ave neighs/atom = 53.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.427662459228, Press = 9.49090424656089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13118.729 -13118.729 -13290.568 -13290.568 332.4337 332.4337 67864.209 67864.209 -215.24496 -215.24496 8000 -13121.309 -13121.309 -13295.03 -13295.03 336.07357 336.07357 67723.013 67723.013 845.66713 845.66713 Loop time of 202.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.293 hours/ns, 4.935 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 | 201.75 | 201.75 | 201.75 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11149 | 0.11149 | 0.11149 | 0.0 | 0.06 Output | 0.0001877 | 0.0001877 | 0.0001877 | 0.0 | 0.00 Modify | 0.69673 | 0.69673 | 0.69673 | 0.0 | 0.34 Other | | 0.09236 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4005 ave 4005 max 4005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213790 ave 213790 max 213790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213790 Ave neighs/atom = 53.4475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076906514606, Press = -7.38652873503967 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13121.309 -13121.309 -13295.03 -13295.03 336.07357 336.07357 67723.013 67723.013 845.66713 845.66713 9000 -13124.97 -13124.97 -13295.264 -13295.264 329.44497 329.44497 67962.915 67962.915 -1448.8277 -1448.8277 Loop time of 203.556 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 | 202.65 | 202.65 | 202.65 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 0.06 Output | 0.00018917 | 0.00018917 | 0.00018917 | 0.0 | 0.00 Modify | 0.69831 | 0.69831 | 0.69831 | 0.0 | 0.34 Other | | 0.09188 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4058 ave 4058 max 4058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214120 ave 214120 max 214120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214120 Ave neighs/atom = 53.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.270848455177, Press = 4.54969652027706 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13124.97 -13124.97 -13295.264 -13295.264 329.44497 329.44497 67962.915 67962.915 -1448.8277 -1448.8277 10000 -13119.903 -13119.903 -13291.138 -13291.138 331.26558 331.26558 67722.507 67722.507 1299.8834 1299.8834 Loop time of 202.574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.271 hours/ns, 4.936 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.67 | 201.67 | 201.67 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1113 | 0.1113 | 0.1113 | 0.0 | 0.05 Output | 0.00023113 | 0.00023113 | 0.00023113 | 0.0 | 0.00 Modify | 0.69819 | 0.69819 | 0.69819 | 0.0 | 0.34 Other | | 0.09203 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4045 ave 4045 max 4045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213902 ave 213902 max 213902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213902 Ave neighs/atom = 53.4755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.177671569375, Press = 2.6617605363633 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13119.903 -13119.903 -13291.138 -13291.138 331.26558 331.26558 67722.507 67722.507 1299.8834 1299.8834 11000 -13118.274 -13118.274 -13292.104 -13292.104 336.28545 336.28545 67872.979 67872.979 -442.72807 -442.72807 Loop time of 203.908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.641 hours/ns, 4.904 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 | 203 | 203 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11392 | 0.11392 | 0.11392 | 0.0 | 0.06 Output | 0.00018682 | 0.00018682 | 0.00018682 | 0.0 | 0.00 Modify | 0.70397 | 0.70397 | 0.70397 | 0.0 | 0.35 Other | | 0.09165 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4083 ave 4083 max 4083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214012 ave 214012 max 214012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214012 Ave neighs/atom = 53.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.601700619008, Press = -4.89748640752939 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13118.274 -13118.274 -13292.104 -13292.104 336.28545 336.28545 67872.979 67872.979 -442.72807 -442.72807 12000 -13120.141 -13120.141 -13292.503 -13292.503 333.44474 333.44474 67821.168 67821.168 193.85732 193.85732 Loop time of 202.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.285 hours/ns, 4.935 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 | 201.72 | 201.72 | 201.72 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.05 Output | 0.00018865 | 0.00018865 | 0.00018865 | 0.0 | 0.00 Modify | 0.69999 | 0.69999 | 0.69999 | 0.0 | 0.35 Other | | 0.09239 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4005 ave 4005 max 4005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213938 ave 213938 max 213938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213938 Ave neighs/atom = 53.4845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.62209422445, Press = 1.83402936395206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13120.141 -13120.141 -13292.503 -13292.503 333.44474 333.44474 67821.168 67821.168 193.85732 193.85732 13000 -13112.971 -13112.971 -13290.57 -13290.57 343.57744 343.57744 67886.617 67886.617 -660.15678 -660.15678 Loop time of 201.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.105 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 | 201.08 | 201.08 | 201.08 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1133 | 0.1133 | 0.1133 | 0.0 | 0.06 Output | 0.00023172 | 0.00023172 | 0.00023172 | 0.0 | 0.00 Modify | 0.6946 | 0.6946 | 0.6946 | 0.0 | 0.34 Other | | 0.09184 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4072 ave 4072 max 4072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213918 ave 213918 max 213918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213918 Ave neighs/atom = 53.4795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.869306085824, Press = -1.64594143293563 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13112.971 -13112.971 -13290.57 -13290.57 343.57744 343.57744 67886.617 67886.617 -660.15678 -660.15678 14000 -13121.691 -13121.691 -13292.42 -13292.42 330.28725 330.28725 67787.18 67787.18 409.36643 409.36643 Loop time of 203.118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.422 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 | 202.22 | 202.22 | 202.22 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.05 Output | 0.000457 | 0.000457 | 0.000457 | 0.0 | 0.00 Modify | 0.69768 | 0.69768 | 0.69768 | 0.0 | 0.34 Other | | 0.09169 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4012 ave 4012 max 4012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213792 ave 213792 max 213792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213792 Ave neighs/atom = 53.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.823141418855, Press = 4.84857681112658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13121.691 -13121.691 -13292.42 -13292.42 330.28725 330.28725 67787.18 67787.18 409.36643 409.36643 15000 -13114.31 -13114.31 -13288.81 -13288.81 337.58176 337.58176 67788.476 67788.476 502.2878 502.2878 Loop time of 203.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.432 hours/ns, 4.922 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 | 202.25 | 202.25 | 202.25 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11161 | 0.11161 | 0.11161 | 0.0 | 0.05 Output | 0.00018634 | 0.00018634 | 0.00018634 | 0.0 | 0.00 Modify | 0.70198 | 0.70198 | 0.70198 | 0.0 | 0.35 Other | | 0.09172 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214006 ave 214006 max 214006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214006 Ave neighs/atom = 53.5015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.970621087681, Press = -4.58422090673554 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13114.31 -13114.31 -13288.81 -13288.81 337.58176 337.58176 67788.476 67788.476 502.2878 502.2878 16000 -13121.439 -13121.439 -13289.719 -13289.719 325.54872 325.54872 67884.139 67884.139 -313.66594 -313.66594 Loop time of 202.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.192 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 | 201.39 | 201.39 | 201.39 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 0.06 Output | 0.00018714 | 0.00018714 | 0.00018714 | 0.0 | 0.00 Modify | 0.69882 | 0.69882 | 0.69882 | 0.0 | 0.35 Other | | 0.09252 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213810 ave 213810 max 213810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213810 Ave neighs/atom = 53.4525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.939625923594, Press = 0.932837970688608 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13121.439 -13121.439 -13289.719 -13289.719 325.54872 325.54872 67884.139 67884.139 -313.66594 -313.66594 17000 -13118.755 -13118.755 -13293.687 -13293.687 338.41765 338.41765 67808.38 67808.38 93.755014 93.755014 Loop time of 202.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.387 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 | 202.09 | 202.09 | 202.09 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.05 Output | 0.00029695 | 0.00029695 | 0.00029695 | 0.0 | 0.00 Modify | 0.69889 | 0.69889 | 0.69889 | 0.0 | 0.34 Other | | 0.09165 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4021 ave 4021 max 4021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213872 ave 213872 max 213872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213872 Ave neighs/atom = 53.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.008453508204, Press = 0.764272396327176 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13118.755 -13118.755 -13293.687 -13293.687 338.41765 338.41765 67808.38 67808.38 93.755014 93.755014 18000 -13119.698 -13119.698 -13292.817 -13292.817 334.91023 334.91023 67863.387 67863.387 -351.64443 -351.64443 Loop time of 202.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.145 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 | 201.22 | 201.22 | 201.22 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1117 | 0.1117 | 0.1117 | 0.0 | 0.06 Output | 0.00023568 | 0.00023568 | 0.00023568 | 0.0 | 0.00 Modify | 0.69436 | 0.69436 | 0.69436 | 0.0 | 0.34 Other | | 0.09302 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4040 ave 4040 max 4040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214026 ave 214026 max 214026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214026 Ave neighs/atom = 53.5065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.958456269054, Press = -0.429076584195339 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13119.698 -13119.698 -13292.817 -13292.817 334.91023 334.91023 67863.387 67863.387 -351.64443 -351.64443 19000 -13122.699 -13122.699 -13291.042 -13291.042 325.67079 325.67079 67799.977 67799.977 329.70413 329.70413 Loop time of 203.826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.618 hours/ns, 4.906 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 | 202.92 | 202.92 | 202.92 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 0.06 Output | 0.00018699 | 0.00018699 | 0.00018699 | 0.0 | 0.00 Modify | 0.70046 | 0.70046 | 0.70046 | 0.0 | 0.34 Other | | 0.09208 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4048 ave 4048 max 4048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213972 ave 213972 max 213972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213972 Ave neighs/atom = 53.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.90979796798, Press = 1.5172319936706 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13122.699 -13122.699 -13291.042 -13291.042 325.67079 325.67079 67799.977 67799.977 329.70413 329.70413 20000 -13118.441 -13118.441 -13292.639 -13292.639 336.99771 336.99771 67817.661 67817.661 -8.9367811 -8.9367811 Loop time of 202.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.377 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 | 202.05 | 202.05 | 202.05 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.05 Output | 0.00018682 | 0.00018682 | 0.00018682 | 0.0 | 0.00 Modify | 0.70105 | 0.70105 | 0.70105 | 0.0 | 0.35 Other | | 0.09235 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4016 ave 4016 max 4016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213940 ave 213940 max 213940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213940 Ave neighs/atom = 53.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.949221216946, Press = -2.42241224902436 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13118.441 -13118.441 -13292.639 -13292.639 336.99771 336.99771 67817.661 67817.661 -8.9367811 -8.9367811 21000 -13121.925 -13121.925 -13291.371 -13291.371 327.80467 327.80467 67876.703 67876.703 -577.71906 -577.71906 Loop time of 202.619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.283 hours/ns, 4.935 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 | 201.71 | 201.71 | 201.71 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11314 | 0.11314 | 0.11314 | 0.0 | 0.06 Output | 0.00018746 | 0.00018746 | 0.00018746 | 0.0 | 0.00 Modify | 0.70132 | 0.70132 | 0.70132 | 0.0 | 0.35 Other | | 0.09319 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4073 ave 4073 max 4073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213978 ave 213978 max 213978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213978 Ave neighs/atom = 53.4945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.908084001652, Press = 1.48453230828619 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13121.925 -13121.925 -13291.371 -13291.371 327.80467 327.80467 67876.703 67876.703 -577.71906 -577.71906 22000 -13125.597 -13125.597 -13295.975 -13295.975 329.60791 329.60791 67697.894 67697.894 1316.5863 1316.5863 Loop time of 202.618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.283 hours/ns, 4.935 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 | 201.72 | 201.72 | 201.72 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 0.06 Output | 0.00018643 | 0.00018643 | 0.00018643 | 0.0 | 0.00 Modify | 0.69751 | 0.69751 | 0.69751 | 0.0 | 0.34 Other | | 0.09252 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4024 ave 4024 max 4024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213898 ave 213898 max 213898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213898 Ave neighs/atom = 53.4745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.885921987299, Press = 0.476843240579711 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13125.597 -13125.597 -13295.975 -13295.975 329.60791 329.60791 67697.894 67697.894 1316.5863 1316.5863 23000 -13119.48 -13119.48 -13289.981 -13289.981 329.84551 329.84551 67935.846 67935.846 -1056.1277 -1056.1277 Loop time of 202.838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.344 hours/ns, 4.930 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 | 201.94 | 201.94 | 201.94 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11143 | 0.11143 | 0.11143 | 0.0 | 0.05 Output | 0.00018724 | 0.00018724 | 0.00018724 | 0.0 | 0.00 Modify | 0.69547 | 0.69547 | 0.69547 | 0.0 | 0.34 Other | | 0.09249 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4046 ave 4046 max 4046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214172 ave 214172 max 214172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214172 Ave neighs/atom = 53.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.769400717858, Press = -1.20041445028991 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13119.48 -13119.48 -13289.981 -13289.981 329.84551 329.84551 67935.846 67935.846 -1056.1277 -1056.1277 24000 -13121.114 -13121.114 -13294.223 -13294.223 334.89223 334.89223 67805.451 67805.451 45.247629 45.247629 Loop time of 202.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.195 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 | 201.4 | 201.4 | 201.4 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.06 Output | 0.00023019 | 0.00023019 | 0.00023019 | 0.0 | 0.00 Modify | 0.69594 | 0.69594 | 0.69594 | 0.0 | 0.34 Other | | 0.09298 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4059 ave 4059 max 4059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213824 ave 213824 max 213824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213824 Ave neighs/atom = 53.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.728058582709, Press = 1.71839297407349 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13121.114 -13121.114 -13294.223 -13294.223 334.89223 334.89223 67805.451 67805.451 45.247629 45.247629 25000 -13115.197 -13115.197 -13291.901 -13291.901 341.84599 341.84599 67844.805 67844.805 -95.18789 -95.18789 Loop time of 203.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.530 hours/ns, 4.914 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.6 | 202.6 | 202.6 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11185 | 0.11185 | 0.11185 | 0.0 | 0.05 Output | 0.00018706 | 0.00018706 | 0.00018706 | 0.0 | 0.00 Modify | 0.70186 | 0.70186 | 0.70186 | 0.0 | 0.34 Other | | 0.09241 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4028 ave 4028 max 4028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214040 ave 214040 max 214040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214040 Ave neighs/atom = 53.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.78009973975, Press = -0.0203997849027479 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13115.197 -13115.197 -13291.901 -13291.901 341.84599 341.84599 67844.805 67844.805 -95.18789 -95.18789 26000 -13121.919 -13121.919 -13293.861 -13293.861 332.63221 332.63221 67794.597 67794.597 368.29071 368.29071 Loop time of 202.914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.365 hours/ns, 4.928 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 | 202.01 | 202.01 | 202.01 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11252 | 0.11252 | 0.11252 | 0.0 | 0.06 Output | 0.00018471 | 0.00018471 | 0.00018471 | 0.0 | 0.00 Modify | 0.699 | 0.699 | 0.699 | 0.0 | 0.34 Other | | 0.09292 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213906 ave 213906 max 213906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213906 Ave neighs/atom = 53.4765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.745931874368, Press = -0.194648895035609 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13121.919 -13121.919 -13293.861 -13293.861 332.63221 332.63221 67794.597 67794.597 368.29071 368.29071 27000 -13122.193 -13122.193 -13293.15 -13293.15 330.72872 330.72872 67870.554 67870.554 -506.31551 -506.31551 Loop time of 202.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.384 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 | 202.08 | 202.08 | 202.08 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11146 | 0.11146 | 0.11146 | 0.0 | 0.05 Output | 0.00027213 | 0.00027213 | 0.00027213 | 0.0 | 0.00 Modify | 0.69994 | 0.69994 | 0.69994 | 0.0 | 0.34 Other | | 0.092 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4058 ave 4058 max 4058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213980 ave 213980 max 213980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213980 Ave neighs/atom = 53.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.773867846232, Press = -0.0351783805750201 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13122.193 -13122.193 -13293.15 -13293.15 330.72872 330.72872 67870.554 67870.554 -506.31551 -506.31551 28000 -13119.477 -13119.477 -13289.449 -13289.449 328.82127 328.82127 67753.846 67753.846 1177.7773 1177.7773 Loop time of 202.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.162 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 | 201.28 | 201.28 | 201.28 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11178 | 0.11178 | 0.11178 | 0.0 | 0.06 Output | 0.00018843 | 0.00018843 | 0.00018843 | 0.0 | 0.00 Modify | 0.69652 | 0.69652 | 0.69652 | 0.0 | 0.34 Other | | 0.09139 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4052 ave 4052 max 4052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213948 ave 213948 max 213948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213948 Ave neighs/atom = 53.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.797567991238, Press = 2.55041061833095 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13119.477 -13119.477 -13289.449 -13289.449 328.82127 328.82127 67753.846 67753.846 1177.7773 1177.7773 29000 -13126.216 -13126.216 -13298.72 -13298.72 333.72063 333.72063 67767.234 67767.234 242.47947 242.47947 Loop time of 203.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.497 hours/ns, 4.917 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 | 202.48 | 202.48 | 202.48 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 0.06 Output | 0.00018751 | 0.00018751 | 0.00018751 | 0.0 | 0.00 Modify | 0.7026 | 0.7026 | 0.7026 | 0.0 | 0.35 Other | | 0.09294 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214042 ave 214042 max 214042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214042 Ave neighs/atom = 53.5105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.763370075779, Press = -1.14096382166038 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13126.216 -13126.216 -13298.72 -13298.72 333.72063 333.72063 67767.234 67767.234 242.47947 242.47947 30000 -13119.113 -13119.113 -13292.888 -13292.888 336.1786 336.1786 67910.515 67910.515 -1004.5939 -1004.5939 Loop time of 202.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.318 hours/ns, 4.932 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 | 201.85 | 201.85 | 201.85 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 0.05 Output | 0.00022848 | 0.00022848 | 0.00022848 | 0.0 | 0.00 Modify | 0.69475 | 0.69475 | 0.69475 | 0.0 | 0.34 Other | | 0.09236 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4033 ave 4033 max 4033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214198 ave 214198 max 214198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214198 Ave neighs/atom = 53.5495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.685583426065, Press = 0.702590766597012 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13119.113 -13119.113 -13292.888 -13292.888 336.1786 336.1786 67910.515 67910.515 -1004.5939 -1004.5939 31000 -13120.475 -13120.475 -13291.711 -13291.711 331.26705 331.26705 67741.77 67741.77 970.26324 970.26324 Loop time of 202.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.269 hours/ns, 4.937 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.67 | 201.67 | 201.67 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11227 | 0.11227 | 0.11227 | 0.0 | 0.06 Output | 0.00024782 | 0.00024782 | 0.00024782 | 0.0 | 0.00 Modify | 0.6965 | 0.6965 | 0.6965 | 0.0 | 0.34 Other | | 0.09228 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4073 ave 4073 max 4073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213846 ave 213846 max 213846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213846 Ave neighs/atom = 53.4615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.679252099157, Press = 0.541421159952084 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13120.475 -13120.475 -13291.711 -13291.711 331.26705 331.26705 67741.77 67741.77 970.26324 970.26324 32000 -13118.011 -13118.011 -13291.171 -13291.171 334.99105 334.99105 67847.892 67847.892 -376.30898 -376.30898 Loop time of 202.632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.287 hours/ns, 4.935 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 | 201.73 | 201.73 | 201.73 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 0.06 Output | 0.00018766 | 0.00018766 | 0.00018766 | 0.0 | 0.00 Modify | 0.69578 | 0.69578 | 0.69578 | 0.0 | 0.34 Other | | 0.0922 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4082 ave 4082 max 4082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213980 ave 213980 max 213980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213980 Ave neighs/atom = 53.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.688227186017, Press = -0.0850564200047566 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13118.011 -13118.011 -13291.171 -13291.171 334.99105 334.99105 67847.892 67847.892 -376.30898 -376.30898 33000 -13117.211 -13117.211 -13291.348 -13291.348 336.87943 336.87943 67847.662 67847.662 -233.77836 -233.77836 Loop time of 202.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.216 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 | 201.48 | 201.48 | 201.48 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11162 | 0.11162 | 0.11162 | 0.0 | 0.06 Output | 0.00018682 | 0.00018682 | 0.00018682 | 0.0 | 0.00 Modify | 0.69652 | 0.69652 | 0.69652 | 0.0 | 0.34 Other | | 0.09215 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213808 ave 213808 max 213808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213808 Ave neighs/atom = 53.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.749277945058, Press = 0.786713480054047 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13117.211 -13117.211 -13291.348 -13291.348 336.87943 336.87943 67847.662 67847.662 -233.77836 -233.77836 34000 -13117.416 -13117.416 -13289.506 -13289.506 332.91929 332.91929 67819.537 67819.537 215.64354 215.64354 Loop time of 202.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.156 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 | 201.26 | 201.26 | 201.26 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11127 | 0.11127 | 0.11127 | 0.0 | 0.06 Output | 0.00018478 | 0.00018478 | 0.00018478 | 0.0 | 0.00 Modify | 0.69321 | 0.69321 | 0.69321 | 0.0 | 0.34 Other | | 0.0917 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213850 ave 213850 max 213850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213850 Ave neighs/atom = 53.4625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.69768953121, Press = -0.134805788913705 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13117.416 -13117.416 -13289.506 -13289.506 332.91929 332.91929 67819.537 67819.537 215.64354 215.64354 35000 -13121.964 -13121.964 -13294.288 -13294.288 333.37359 333.37359 67866.36 67866.36 -580.20121 -580.20121 Loop time of 201.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.922 hours/ns, 4.967 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.43 | 200.43 | 200.43 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.05 Output | 0.00018731 | 0.00018731 | 0.00018731 | 0.0 | 0.00 Modify | 0.68818 | 0.68818 | 0.68818 | 0.0 | 0.34 Other | | 0.09136 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4012 ave 4012 max 4012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213898 ave 213898 max 213898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213898 Ave neighs/atom = 53.4745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.682157526379, Press = 0.309734218319444 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13121.964 -13121.964 -13294.288 -13294.288 333.37359 333.37359 67866.36 67866.36 -580.20121 -580.20121 36000 -13117.314 -13117.314 -13290.989 -13290.989 335.98591 335.98591 67722.235 67722.235 1307.1748 1307.1748 Loop time of 202.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.321 hours/ns, 4.932 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 | 201.85 | 201.85 | 201.85 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11203 | 0.11203 | 0.11203 | 0.0 | 0.06 Output | 0.00018686 | 0.00018686 | 0.00018686 | 0.0 | 0.00 Modify | 0.6978 | 0.6978 | 0.6978 | 0.0 | 0.34 Other | | 0.09286 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4046 ave 4046 max 4046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213884 ave 213884 max 213884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213884 Ave neighs/atom = 53.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.664128207255, Press = 1.18712850078376 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13117.314 -13117.314 -13290.989 -13290.989 335.98591 335.98591 67722.235 67722.235 1307.1748 1307.1748 37000 -13124.219 -13124.219 -13294.568 -13294.568 329.55167 329.55167 67840.192 67840.192 -210.24561 -210.24561 Loop time of 202.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.285 hours/ns, 4.935 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 | 201.72 | 201.72 | 201.72 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11188 | 0.11188 | 0.11188 | 0.0 | 0.06 Output | 0.000191 | 0.000191 | 0.000191 | 0.0 | 0.00 Modify | 0.69699 | 0.69699 | 0.69699 | 0.0 | 0.34 Other | | 0.09336 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214004 ave 214004 max 214004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214004 Ave neighs/atom = 53.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578406595449, Press = -1.10933168932849 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13124.219 -13124.219 -13294.568 -13294.568 329.55167 329.55167 67840.192 67840.192 -210.24561 -210.24561 38000 -13119.853 -13119.853 -13290.208 -13290.208 329.56298 329.56298 67850.135 67850.135 -158.38181 -158.38181 Loop time of 202.396 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 | 201.5 | 201.5 | 201.5 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11118 | 0.11118 | 0.11118 | 0.0 | 0.05 Output | 0.0001865 | 0.0001865 | 0.0001865 | 0.0 | 0.00 Modify | 0.69692 | 0.69692 | 0.69692 | 0.0 | 0.34 Other | | 0.09201 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4058 ave 4058 max 4058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213968 ave 213968 max 213968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213968 Ave neighs/atom = 53.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.556099154885, Press = 1.22784942041985 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13119.853 -13119.853 -13290.208 -13290.208 329.56298 329.56298 67850.135 67850.135 -158.38181 -158.38181 39000 -13124.682 -13124.682 -13294.462 -13294.462 328.45158 328.45158 67791.174 67791.174 221.05079 221.05079 Loop time of 201.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 56.006 hours/ns, 4.960 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 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1113 | 0.1113 | 0.1113 | 0.0 | 0.06 Output | 0.00033803 | 0.00033803 | 0.00033803 | 0.0 | 0.00 Modify | 0.69345 | 0.69345 | 0.69345 | 0.0 | 0.34 Other | | 0.093 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4078 ave 4078 max 4078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213854 ave 213854 max 213854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213854 Ave neighs/atom = 53.4635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.495600954328, Press = 0.0916755101056839 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13124.682 -13124.682 -13294.462 -13294.462 328.45158 328.45158 67791.174 67791.174 221.05079 221.05079 40000 -13120.631 -13120.631 -13292.476 -13292.476 332.44567 332.44567 67827.446 67827.446 35.427053 35.427053 Loop time of 202.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.133 hours/ns, 4.949 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.18 | 201.18 | 201.18 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1117 | 0.1117 | 0.1117 | 0.0 | 0.06 Output | 0.00019525 | 0.00019525 | 0.00019525 | 0.0 | 0.00 Modify | 0.69403 | 0.69403 | 0.69403 | 0.0 | 0.34 Other | | 0.09198 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4044 ave 4044 max 4044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214108 ave 214108 max 214108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214108 Ave neighs/atom = 53.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443773328531, Press = 0.44248639323872 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13120.631 -13120.631 -13292.476 -13292.476 332.44567 332.44567 67827.446 67827.446 35.427053 35.427053 41000 -13123.003 -13123.003 -13292.481 -13292.481 327.8667 327.8667 67776.279 67776.279 517.50664 517.50664 Loop time of 203.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.419 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 | 202.2 | 202.2 | 202.2 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11302 | 0.11302 | 0.11302 | 0.0 | 0.06 Output | 0.00018728 | 0.00018728 | 0.00018728 | 0.0 | 0.00 Modify | 0.69935 | 0.69935 | 0.69935 | 0.0 | 0.34 Other | | 0.09247 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075 ave 4075 max 4075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213942 ave 213942 max 213942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213942 Ave neighs/atom = 53.4855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426160097343, Press = 0.347227930216427 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13123.003 -13123.003 -13292.481 -13292.481 327.8667 327.8667 67776.279 67776.279 517.50664 517.50664 42000 -13117.549 -13117.549 -13291.58 -13291.58 336.674 336.674 67881.492 67881.492 -183.51301 -183.51301 Loop time of 202.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.387 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 | 202.09 | 202.09 | 202.09 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11207 | 0.11207 | 0.11207 | 0.0 | 0.06 Output | 0.00023507 | 0.00023507 | 0.00023507 | 0.0 | 0.00 Modify | 0.69627 | 0.69627 | 0.69627 | 0.0 | 0.34 Other | | 0.09217 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4073 ave 4073 max 4073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214030 ave 214030 max 214030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214030 Ave neighs/atom = 53.5075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.366790218678, Press = 0.227559046870805 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13117.549 -13117.549 -13291.58 -13291.58 336.674 336.674 67881.492 67881.492 -183.51301 -183.51301 43000 -13119.656 -13119.656 -13294.235 -13294.235 337.73409 337.73409 67710.134 67710.134 990.59447 990.59447 Loop time of 203.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.439 hours/ns, 4.922 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 | 202.27 | 202.27 | 202.27 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.05 Output | 0.00018602 | 0.00018602 | 0.00018602 | 0.0 | 0.00 Modify | 0.70407 | 0.70407 | 0.70407 | 0.0 | 0.35 Other | | 0.09255 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4076 ave 4076 max 4076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213850 ave 213850 max 213850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213850 Ave neighs/atom = 53.4625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.340855951034, Press = 1.04952150749242 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13119.656 -13119.656 -13294.235 -13294.235 337.73409 337.73409 67710.134 67710.134 990.59447 990.59447 44000 -13115.86 -13115.86 -13289.97 -13289.97 336.82653 336.82653 67927.519 67927.519 -916.38266 -916.38266 Loop time of 203.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.423 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 | 202.21 | 202.21 | 202.21 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11237 | 0.11237 | 0.11237 | 0.0 | 0.06 Output | 0.00018638 | 0.00018638 | 0.00018638 | 0.0 | 0.00 Modify | 0.7027 | 0.7027 | 0.7027 | 0.0 | 0.35 Other | | 0.09359 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4072 ave 4072 max 4072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214136 ave 214136 max 214136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214136 Ave neighs/atom = 53.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.315701741891, Press = -0.870678365471591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13115.86 -13115.86 -13289.97 -13289.97 336.82653 336.82653 67927.519 67927.519 -916.38266 -916.38266 45000 -13120.874 -13120.874 -13293.084 -13293.084 333.15151 333.15151 67791.206 67791.206 301.9553 301.9553 Loop time of 203.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.464 hours/ns, /ns, 4.979 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 | 199.95 | 199.95 | 199.95 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10831 | 0.10831 | 0.10831 | 0.0 | 0.05 Output | 0.00019957 | 0.00019957 | 0.00019957 | 0.0 | 0.00 Modify | 0.69018 | 0.69018 | 0.69018 | 0.0 | 0.34 Other | | 0.0934 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4026 ave 4026 max 4026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214206 ave 214206 max 214206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214206 Ave neighs/atom = 53.5515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.559705202602, Press = 0.462532765090802 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13144.542 -13144.542 -13305.2 -13305.2 310.80441 310.80441 67707.028 67707.028 467.28752 467.28752 46000 -13141.567 -13141.567 -13304.724 -13304.724 315.63732 315.63732 67718.848 67718.848 233.13831 233.13831 Loop time of 201.829 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.064 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 | 200.93 | 200.93 | 200.93 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 0.05 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.6961 | 0.6961 | 0.6961 | 0.0 | 0.34 Other | | 0.09431 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4085 ave 4085 max 4085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214274 ave 214274 max 214274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214274 Ave neighs/atom = 53.5685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.579959310358, Press = 0.773034541866665 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13141.567 -13141.567 -13304.724 -13304.724 315.63732 315.63732 67718.848 67718.848 233.13831 233.13831 47000 -13140.252 -13140.252 -13304.551 -13304.551 317.84738 317.84738 67629.869 67629.869 1338.9635 1338.9635 Loop time of 201.623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 56.006 hours/ns, 4.960 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 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.05 Output | 0.00018571 | 0.00018571 | 0.00018571 | 0.0 | 0.00 Modify | 0.69512 | 0.69512 | 0.69512 | 0.0 | 0.34 Other | | 0.09346 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214286 ave 214286 max 214286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214286 Ave neighs/atom = 53.5715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.575010180272, Press = 0.256256018829887 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.144 | 4.144 | 4.144 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13140.252 -13140.252 -13304.551 -13304.551 317.84738 317.84738 67629.869 67629.869 1338.9635 1338.9635 48000 -13141.574 -13141.574 -13306.621 -13306.621 319.2959 319.2959 67775.279 67775.279 -363.30684 -363.30684 Loop time of 200.892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.803 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 | 200 | 200 | 200 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 0.05 Output | 0.00018688 | 0.00018688 | 0.00018688 | 0.0 | 0.00 Modify | 0.68859 | 0.68859 | 0.68859 | 0.0 | 0.34 Other | | 0.0934 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3980 ave 3980 max 3980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214248 ave 214248 max 214248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214248 Ave neighs/atom = 53.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.607847363918, Press = -0.817024392358921 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13141.574 -13141.574 -13306.621 -13306.621 319.2959 319.2959 67775.279 67775.279 -363.30684 -363.30684 49000 -13144.276 -13144.276 -13305.662 -13305.662 312.21258 312.21258 67822.686 67822.686 -1062.7636 -1062.7636 Loop time of 201.369 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.936 hours/ns, 4.966 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 | 200.47 | 200.47 | 200.47 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11025 | 0.11025 | 0.11025 | 0.0 | 0.05 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.69722 | 0.69722 | 0.69722 | 0.0 | 0.35 Other | | 0.09434 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214264 ave 214264 max 214264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214264 Ave neighs/atom = 53.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.62787953483, Press = 0.246633834668791 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13144.276 -13144.276 -13305.662 -13305.662 312.21258 312.21258 67822.686 67822.686 -1062.7636 -1062.7636 50000 -13141.229 -13141.229 -13299.964 -13299.964 307.08473 307.08473 67711.112 67711.112 594.66181 594.66181 Loop time of 203.684 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.579 hours/ns, 4.910 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 | 202.77 | 202.77 | 202.77 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.05 Output | 0.00018908 | 0.00018908 | 0.00018908 | 0.0 | 0.00 Modify | 0.7109 | 0.7109 | 0.7109 | 0.0 | 0.35 Other | | 0.09456 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4057 ave 4057 max 4057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214176 ave 214176 max 214176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214176 Ave neighs/atom = 53.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.63234419032, Press = -0.15697801113369 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13141.229 -13141.229 -13299.964 -13299.964 307.08473 307.08473 67711.112 67711.112 594.66181 594.66181 51000 -13142.723 -13142.723 -13305.27 -13305.27 314.4581 314.4581 67757.285 67757.285 -342.13911 -342.13911 Loop time of 201.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.990 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 | 200.67 | 200.67 | 200.67 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.05 Output | 0.00018627 | 0.00018627 | 0.00018627 | 0.0 | 0.00 Modify | 0.69283 | 0.69283 | 0.69283 | 0.0 | 0.34 Other | | 0.09454 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034 ave 4034 max 4034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214168 ave 214168 max 214168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214168 Ave neighs/atom = 53.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.614615419796, Press = -0.0308258873431773 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13142.723 -13142.723 -13305.27 -13305.27 314.4581 314.4581 67757.285 67757.285 -342.13911 -342.13911 52000 -13137.885 -13137.885 -13299.742 -13299.742 313.12278 313.12278 67769.625 67769.625 -82.076377 -82.076377 Loop time of 204.244 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 | 203.33 | 203.33 | 203.33 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11244 | 0.11244 | 0.11244 | 0.0 | 0.06 Output | 0.00045747 | 0.00045747 | 0.00045747 | 0.0 | 0.00 Modify | 0.70937 | 0.70937 | 0.70937 | 0.0 | 0.35 Other | | 0.09595 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214198 ave 214198 max 214198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214198 Ave neighs/atom = 53.5495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.638043826253, Press = 0.14089087793837 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.144 | 4.144 | 4.144 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13137.885 -13137.885 -13299.742 -13299.742 313.12278 313.12278 67769.625 67769.625 -82.076377 -82.076377 53000 -13142.573 -13142.573 -13304.89 -13304.89 314.01462 314.01462 67714.377 67714.377 247.71937 247.71937 Loop time of 203.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.650 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 | 203.03 | 203.03 | 203.03 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.05 Output | 0.00018804 | 0.00018804 | 0.00018804 | 0.0 | 0.00 Modify | 0.70699 | 0.70699 | 0.70699 | 0.0 | 0.35 Other | | 0.09431 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3994 ave 3994 max 3994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214124 ave 214124 max 214124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214124 Ave neighs/atom = 53.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.648017570334, Press = -0.271139087001721 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13142.573 -13142.573 -13304.89 -13304.89 314.01462 314.01462 67714.377 67714.377 247.71937 247.71937 54000 -13137.488 -13137.488 -13299.694 -13299.694 313.79681 313.79681 67819.359 67819.359 -711.64807 -711.64807 Loop time of 203.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.468 hours/ns, 4.919 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 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10979 | 0.10979 | 0.10979 | 0.0 | 0.05 Output | 0.00018887 | 0.00018887 | 0.00018887 | 0.0 | 0.00 Modify | 0.70481 | 0.70481 | 0.70481 | 0.0 | 0.35 Other | | 0.09534 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4058 ave 4058 max 4058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214258 ave 214258 max 214258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214258 Ave neighs/atom = 53.5645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.677282610144, Press = -0.672297636795039 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13137.488 -13137.488 -13299.694 -13299.694 313.79681 313.79681 67819.359 67819.359 -711.64807 -711.64807 55000 -13145.037 -13145.037 -13304.936 -13304.936 309.33415 309.33415 67837.32 67837.32 -1199.8403 -1199.8403 Loop time of 205.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.055 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 | 204.48 | 204.48 | 204.48 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11054 | 0.11054 | 0.11054 | 0.0 | 0.05 Output | 0.00018729 | 0.00018729 | 0.00018729 | 0.0 | 0.00 Modify | 0.71649 | 0.71649 | 0.71649 | 0.0 | 0.35 Other | | 0.09477 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4068 ave 4068 max 4068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214028 ave 214028 max 214028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214028 Ave neighs/atom = 53.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.685120658643, Press = 0.122320147074182 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13145.037 -13145.037 -13304.936 -13304.936 309.33415 309.33415 67837.32 67837.32 -1199.8403 -1199.8403 56000 -13135.76 -13135.76 -13302.116 -13302.116 321.82693 321.82693 67736.164 67736.164 406.62412 406.62412 Loop time of 202.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.385 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 | 202.08 | 202.08 | 202.08 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1092 | 0.1092 | 0.1092 | 0.0 | 0.05 Output | 0.00018561 | 0.00018561 | 0.00018561 | 0.0 | 0.00 Modify | 0.70175 | 0.70175 | 0.70175 | 0.0 | 0.35 Other | | 0.0946 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4005 ave 4005 max 4005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214232 ave 214232 max 214232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214232 Ave neighs/atom = 53.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.707551035026, Press = 0.641003562750562 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13135.76 -13135.76 -13302.116 -13302.116 321.82693 321.82693 67736.164 67736.164 406.62412 406.62412 57000 -13143.814 -13143.814 -13305.974 -13305.974 313.70995 313.70995 67673.828 67673.828 699.06747 699.06747 Loop time of 203.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.561 hours/ns, 4.911 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 | 202.71 | 202.71 | 202.71 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.05 Output | 0.00018799 | 0.00018799 | 0.00018799 | 0.0 | 0.00 Modify | 0.70742 | 0.70742 | 0.70742 | 0.0 | 0.35 Other | | 0.09502 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4080 ave 4080 max 4080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214142 ave 214142 max 214142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214142 Ave neighs/atom = 53.5355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.714676627525, Press = -0.287917121982624 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13143.814 -13143.814 -13305.974 -13305.974 313.70995 313.70995 67673.828 67673.828 699.06747 699.06747 58000 -13140.016 -13140.016 -13302.319 -13302.319 313.98703 313.98703 67774.837 67774.837 -268.45199 -268.45199 Loop time of 203.479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.522 hours/ns, 4.915 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 | 202.56 | 202.56 | 202.56 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.05 Output | 0.00018749 | 0.00018749 | 0.00018749 | 0.0 | 0.00 Modify | 0.70979 | 0.70979 | 0.70979 | 0.0 | 0.35 Other | | 0.09513 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4041 ave 4041 max 4041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214244 ave 214244 max 214244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214244 Ave neighs/atom = 53.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.73171262064, Press = -0.623198042097014 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13140.016 -13140.016 -13302.319 -13302.319 313.98703 313.98703 67774.837 67774.837 -268.45199 -268.45199 59000 -13141.17 -13141.17 -13302.58 -13302.58 312.2583 312.2583 67882.194 67882.194 -1475.5217 -1475.5217 Loop time of 201.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.054 hours/ns, 4.956 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 | 200.9 | 200.9 | 200.9 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10742 | 0.10742 | 0.10742 | 0.0 | 0.05 Output | 0.00018752 | 0.00018752 | 0.00018752 | 0.0 | 0.00 Modify | 0.69682 | 0.69682 | 0.69682 | 0.0 | 0.35 Other | | 0.09385 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4002 ave 4002 max 4002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214136 ave 214136 max 214136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214136 Ave neighs/atom = 53.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.708771223179, Press = 0.0709895547049512 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13141.17 -13141.17 -13302.58 -13302.58 312.2583 312.2583 67882.194 67882.194 -1475.5217 -1475.5217 60000 -13147.263 -13147.263 -13307.154 -13307.154 309.32048 309.32048 67687.31 67687.31 559.46301 559.46301 Loop time of 202.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.314 hours/ns, 4.933 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 | 201.83 | 201.83 | 201.83 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.05 Output | 0.00029304 | 0.00029304 | 0.00029304 | 0.0 | 0.00 Modify | 0.69826 | 0.69826 | 0.69826 | 0.0 | 0.34 Other | | 0.09449 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4028 ave 4028 max 4028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214184 ave 214184 max 214184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214184 Ave neighs/atom = 53.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.672631092112, Press = 0.833944235348895 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13147.263 -13147.263 -13307.154 -13307.154 309.32048 309.32048 67687.31 67687.31 559.46301 559.46301 61000 -13142.827 -13142.827 -13302.746 -13302.746 309.37479 309.37479 67683.667 67683.667 719.49159 719.49159 Loop time of 205.574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.104 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 | 204.65 | 204.65 | 204.65 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10972 | 0.10972 | 0.10972 | 0.0 | 0.05 Output | 0.0001873 | 0.0001873 | 0.0001873 | 0.0 | 0.00 Modify | 0.71748 | 0.71748 | 0.71748 | 0.0 | 0.35 Other | | 0.09553 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3996 ave 3996 max 3996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214380 ave 214380 max 214380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214380 Ave neighs/atom = 53.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.624086669427, Press = -0.00757517913561215 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13142.827 -13142.827 -13302.746 -13302.746 309.37479 309.37479 67683.667 67683.667 719.49159 719.49159 62000 -13145.887 -13145.887 -13308.015 -13308.015 313.64725 313.64725 67688.078 67688.078 434.54322 434.54322 Loop time of 201.861 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.073 hours/ns, 4.954 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 | 200.96 | 200.96 | 200.96 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.05 Output | 0.00018681 | 0.00018681 | 0.00018681 | 0.0 | 0.00 Modify | 0.70157 | 0.70157 | 0.70157 | 0.0 | 0.35 Other | | 0.09453 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4089 ave 4089 max 4089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214268 ave 214268 max 214268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214268 Ave neighs/atom = 53.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.602430940085, Press = -0.224407202615195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13145.887 -13145.887 -13308.015 -13308.015 313.64725 313.64725 67688.078 67688.078 434.54322 434.54322 63000 -13139.942 -13139.942 -13304.416 -13304.416 318.18588 318.18588 67784.086 67784.086 -416.12346 -416.12346 Loop time of 202.467 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.241 hours/ns, 4.939 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 | 201.56 | 201.56 | 201.56 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11008 | 0.11008 | 0.11008 | 0.0 | 0.05 Output | 0.00018684 | 0.00018684 | 0.00018684 | 0.0 | 0.00 Modify | 0.70132 | 0.70132 | 0.70132 | 0.0 | 0.35 Other | | 0.09456 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4051 ave 4051 max 4051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214426 ave 214426 max 214426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214426 Ave neighs/atom = 53.6065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.564915286817, Press = -0.358119615839428 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13139.942 -13139.942 -13304.416 -13304.416 318.18588 318.18588 67784.086 67784.086 -416.12346 -416.12346 64000 -13144.289 -13144.289 -13305.578 -13305.578 312.02542 312.02542 67736.006 67736.006 81.10351 81.10351 Loop time of 203.665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.574 hours/ns, 4.910 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 | 202.75 | 202.75 | 202.75 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.05 Output | 0.00018618 | 0.00018618 | 0.00018618 | 0.0 | 0.00 Modify | 0.70834 | 0.70834 | 0.70834 | 0.0 | 0.35 Other | | 0.09426 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3999 ave 3999 max 3999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214208 ave 214208 max 214208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214208 Ave neighs/atom = 53.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.552249418205, Press = 0.022919375337207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13144.289 -13144.289 -13305.578 -13305.578 312.02542 312.02542 67736.006 67736.006 81.10351 81.10351 65000 -13141.021 -13141.021 -13301.484 -13301.484 310.42645 310.42645 67688.487 67688.487 846.94635 846.94635 Loop time of 202.404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.223 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 | 201.5 | 201.5 | 201.5 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.05 Output | 0.00018603 | 0.00018603 | 0.00018603 | 0.0 | 0.00 Modify | 0.70075 | 0.70075 | 0.70075 | 0.0 | 0.35 Other | | 0.0946 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4032 ave 4032 max 4032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214238 ave 214238 max 214238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214238 Ave neighs/atom = 53.5595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.542990238903, Press = 0.0357141100673709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13141.021 -13141.021 -13301.484 -13301.484 310.42645 310.42645 67688.487 67688.487 846.94635 846.94635 66000 -13145.82 -13145.82 -13307.314 -13307.314 312.42035 312.42035 67727.67 67727.67 25.652024 25.652024 Loop time of 203.594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.554 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 | 202.68 | 202.68 | 202.68 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10904 | 0.10904 | 0.10904 | 0.0 | 0.05 Output | 0.00018797 | 0.00018797 | 0.00018797 | 0.0 | 0.00 Modify | 0.7095 | 0.7095 | 0.7095 | 0.0 | 0.35 Other | | 0.09516 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4020 ave 4020 max 4020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214248 ave 214248 max 214248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214248 Ave neighs/atom = 53.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.544780504288, Press = -0.163586969362598 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13145.82 -13145.82 -13307.314 -13307.314 312.42035 312.42035 67727.67 67727.67 25.652024 25.652024 67000 -13142.367 -13142.367 -13307.611 -13307.611 319.67578 319.67578 67683.069 67683.069 563.48945 563.48945 Loop time of 202.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.347 hours/ns, 4.930 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 | 201.94 | 201.94 | 201.94 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 0.05 Output | 0.00019116 | 0.00019116 | 0.00019116 | 0.0 | 0.00 Modify | 0.70221 | 0.70221 | 0.70221 | 0.0 | 0.35 Other | | 0.09449 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3999 ave 3999 max 3999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214398 ave 214398 max 214398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214398 Ave neighs/atom = 53.5995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.538439769549, Press = -0.0653896926052288 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13142.367 -13142.367 -13307.611 -13307.611 319.67578 319.67578 67683.069 67683.069 563.48945 563.48945 68000 -13141.425 -13141.425 -13303.75 -13303.75 314.02991 314.02991 67734.11 67734.11 31.549638 31.549638 Loop time of 204.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.906 hours/ns, 4.881 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 | 203.94 | 203.94 | 203.94 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 0.05 Output | 0.00018735 | 0.00018735 | 0.00018735 | 0.0 | 0.00 Modify | 0.71348 | 0.71348 | 0.71348 | 0.0 | 0.35 Other | | 0.09606 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4070 ave 4070 max 4070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214442 ave 214442 max 214442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214442 Ave neighs/atom = 53.6105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.541090118091, Press = -0.594645754665786 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13141.425 -13141.425 -13303.75 -13303.75 314.02991 314.02991 67734.11 67734.11 31.549638 31.549638 69000 -13135.758 -13135.758 -13301.997 -13301.997 321.60003 321.60003 67878.534 67878.534 -1274.9632 -1274.9632 Loop time of 204.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.873 hours/ns, 4.884 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.82 | 203.82 | 203.82 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11082 | 0.11082 | 0.11082 | 0.0 | 0.05 Output | 0.00019039 | 0.00019039 | 0.00019039 | 0.0 | 0.00 Modify | 0.71268 | 0.71268 | 0.71268 | 0.0 | 0.35 Other | | 0.09516 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4014 ave 4014 max 4014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214286 ave 214286 max 214286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214286 Ave neighs/atom = 53.5715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.542214866146, Press = -0.10069522222298 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13135.758 -13135.758 -13301.997 -13301.997 321.60003 321.60003 67878.534 67878.534 -1274.9632 -1274.9632 70000 -13143.754 -13143.754 -13304.815 -13304.815 311.58336 311.58336 67757.106 67757.106 -292.11514 -292.11514 Loop time of 204.908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.919 hours/ns, 4.880 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 | 204 | 204 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10887 | 0.10887 | 0.10887 | 0.0 | 0.05 Output | 0.00018729 | 0.00018729 | 0.00018729 | 0.0 | 0.00 Modify | 0.70383 | 0.70383 | 0.70383 | 0.0 | 0.34 Other | | 0.09473 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4037 ave 4037 max 4037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214080 ave 214080 max 214080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214080 Ave neighs/atom = 53.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.565461904782, Press = 0.605903076000724 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13143.754 -13143.754 -13304.815 -13304.815 311.58336 311.58336 67757.106 67757.106 -292.11514 -292.11514 71000 -13137.315 -13137.315 -13303.534 -13303.534 321.56172 321.56172 67706.459 67706.459 623.05954 623.05954 Loop time of 207.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.547 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 | 206.24 | 206.24 | 206.24 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11065 | 0.11065 | 0.11065 | 0.0 | 0.05 Output | 0.0001866 | 0.0001866 | 0.0001866 | 0.0 | 0.00 Modify | 0.72529 | 0.72529 | 0.72529 | 0.0 | 0.35 Other | | 0.09588 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4017 ave 4017 max 4017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214318 ave 214318 max 214318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214318 Ave neighs/atom = 53.5795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.577407574466, Press = 0.187450089187139 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13137.315 -13137.315 -13303.534 -13303.534 321.56172 321.56172 67706.459 67706.459 623.05954 623.05954 72000 -13142.234 -13142.234 -13301.701 -13301.701 308.49947 308.49947 67705.661 67705.661 530.23419 530.23419 Loop time of 206.251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.292 hours/ns, 4.848 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 | 205.33 | 205.33 | 205.33 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10975 | 0.10975 | 0.10975 | 0.0 | 0.05 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.71842 | 0.71842 | 0.71842 | 0.0 | 0.35 Other | | 0.09496 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4010 ave 4010 max 4010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214202 ave 214202 max 214202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214202 Ave neighs/atom = 53.5505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.569276262216, Press = -0.314699186893829 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13142.234 -13142.234 -13301.701 -13301.701 308.49947 308.49947 67705.661 67705.661 530.23419 530.23419 73000 -13143.206 -13143.206 -13305.004 -13305.004 313.00825 313.00825 67803.172 67803.172 -702.35593 -702.35593 Loop time of 204.445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.790 hours/ns, 4.891 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.53 | 203.53 | 203.53 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10953 | 0.10953 | 0.10953 | 0.0 | 0.05 Output | 0.00018605 | 0.00018605 | 0.00018605 | 0.0 | 0.00 Modify | 0.71318 | 0.71318 | 0.71318 | 0.0 | 0.35 Other | | 0.09513 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214278 ave 214278 max 214278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214278 Ave neighs/atom = 53.5695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.560984945905, Press = -0.245716470122623 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13143.206 -13143.206 -13305.004 -13305.004 313.00825 313.00825 67803.172 67803.172 -702.35593 -702.35593 74000 -13142.116 -13142.116 -13306.84 -13306.84 318.6694 318.6694 67783.573 67783.573 -499.50785 -499.50785 Loop time of 205.614 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.115 hours/ns, 4.863 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 | 204.69 | 204.69 | 204.69 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10908 | 0.10908 | 0.10908 | 0.0 | 0.05 Output | 0.0001865 | 0.0001865 | 0.0001865 | 0.0 | 0.00 Modify | 0.71481 | 0.71481 | 0.71481 | 0.0 | 0.35 Other | | 0.09617 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4035 ave 4035 max 4035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214268 ave 214268 max 214268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214268 Ave neighs/atom = 53.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.559510442014, Press = 0.386099918500123 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13142.116 -13142.116 -13306.84 -13306.84 318.6694 318.6694 67783.573 67783.573 -499.50785 -499.50785 75000 -13142.787 -13142.787 -13304.595 -13304.595 313.02718 313.02718 67663.309 67663.309 904.84583 904.84583 Loop time of 203.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.660 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 | 203.06 | 203.06 | 203.06 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11047 | 0.11047 | 0.11047 | 0.0 | 0.05 Output | 0.00018977 | 0.00018977 | 0.00018977 | 0.0 | 0.00 Modify | 0.70901 | 0.70901 | 0.70901 | 0.0 | 0.35 Other | | 0.0947 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4026 ave 4026 max 4026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214324 ave 214324 max 214324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214324 Ave neighs/atom = 53.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.550248015175, Press = 0.470687643274644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13142.787 -13142.787 -13304.595 -13304.595 313.02718 313.02718 67663.309 67663.309 904.84583 904.84583 76000 -13141.308 -13141.308 -13303.71 -13303.71 314.17839 314.17839 67669.28 67669.28 779.94435 779.94435 Loop time of 203.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.568 hours/ns, 4.911 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 | 202.74 | 202.74 | 202.74 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.05 Output | 0.00025335 | 0.00025335 | 0.00025335 | 0.0 | 0.00 Modify | 0.70498 | 0.70498 | 0.70498 | 0.0 | 0.35 Other | | 0.09503 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4030 ave 4030 max 4030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214366 ave 214366 max 214366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214366 Ave neighs/atom = 53.5915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.520954398402, Press = -0.23652619527041 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13141.308 -13141.308 -13303.71 -13303.71 314.17839 314.17839 67669.28 67669.28 779.94435 779.94435 77000 -13143.523 -13143.523 -13304.045 -13304.045 310.54146 310.54146 67771.431 67771.431 -337.08299 -337.08299 Loop time of 205.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.091 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 | 204.61 | 204.61 | 204.61 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10989 | 0.10989 | 0.10989 | 0.0 | 0.05 Output | 0.00018593 | 0.00018593 | 0.00018593 | 0.0 | 0.00 Modify | 0.7144 | 0.7144 | 0.7144 | 0.0 | 0.35 Other | | 0.09527 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4037 ave 4037 max 4037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214200 ave 214200 max 214200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214200 Ave neighs/atom = 53.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.50267806382, Press = -0.174478467178378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13143.523 -13143.523 -13304.045 -13304.045 310.54146 310.54146 67771.431 67771.431 -337.08299 -337.08299 78000 -13143.066 -13143.066 -13305.193 -13305.193 313.64657 313.64657 67746.774 67746.774 -105.84176 -105.84176 Loop time of 203.077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.410 hours/ns, 4.924 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 | 202.17 | 202.17 | 202.17 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10778 | 0.10778 | 0.10778 | 0.0 | 0.05 Output | 0.00024044 | 0.00024044 | 0.00024044 | 0.0 | 0.00 Modify | 0.70196 | 0.70196 | 0.70196 | 0.0 | 0.35 Other | | 0.09431 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4029 ave 4029 max 4029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214234 ave 214234 max 214234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214234 Ave neighs/atom = 53.5585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.48730112779, Press = 0.169287815005982 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13143.066 -13143.066 -13305.193 -13305.193 313.64657 313.64657 67746.774 67746.774 -105.84176 -105.84176 79000 -13139.556 -13139.556 -13304.95 -13304.95 319.96581 319.96581 67675.232 67675.232 985.27728 985.27728 Loop time of 204.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.687 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 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10888 | 0.10888 | 0.10888 | 0.0 | 0.05 Output | 0.00018711 | 0.00018711 | 0.00018711 | 0.0 | 0.00 Modify | 0.70499 | 0.70499 | 0.70499 | 0.0 | 0.35 Other | | 0.09569 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4023 ave 4023 max 4023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214346 ave 214346 max 214346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214346 Ave neighs/atom = 53.5865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.506150563725, Press = 0.461765593905891 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13139.556 -13139.556 -13304.95 -13304.95 319.96581 319.96581 67675.232 67675.232 985.27728 985.27728 80000 -13145.502 -13145.502 -13303.332 -13303.332 305.33354 305.33354 67601.504 67601.504 1835.3035 1835.3035 Loop time of 202.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.154 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 | 201.25 | 201.25 | 201.25 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.05 Output | 0.00018924 | 0.00018924 | 0.00018924 | 0.0 | 0.00 Modify | 0.69871 | 0.69871 | 0.69871 | 0.0 | 0.35 Other | | 0.09467 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4048 ave 4048 max 4048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214312 ave 214312 max 214312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214312 Ave neighs/atom = 53.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.501991499777, Press = -0.303326660062268 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13145.502 -13145.502 -13303.332 -13303.332 305.33354 305.33354 67601.504 67601.504 1835.3035 1835.3035 81000 -13143.183 -13143.183 -13304.745 -13304.745 312.55305 312.55305 67781.721 67781.721 -607.41959 -607.41959 Loop time of 201.587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.996 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 | 200.69 | 200.69 | 200.69 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10947 | 0.10947 | 0.10947 | 0.0 | 0.05 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.69643 | 0.69643 | 0.69643 | 0.0 | 0.35 Other | | 0.09531 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4095 ave 4095 max 4095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214248 ave 214248 max 214248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214248 Ave neighs/atom = 53.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.494966191596, Press = -0.27880337521135 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13143.183 -13143.183 -13304.745 -13304.745 312.55305 312.55305 67781.721 67781.721 -607.41959 -607.41959 82000 -13143.96 -13143.96 -13307.395 -13307.395 316.17583 316.17583 67768.698 67768.698 -528.83642 -528.83642 Loop time of 204.072 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.687 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 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10907 | 0.10907 | 0.10907 | 0.0 | 0.05 Output | 0.00018946 | 0.00018946 | 0.00018946 | 0.0 | 0.00 Modify | 0.71231 | 0.71231 | 0.71231 | 0.0 | 0.35 Other | | 0.09545 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4023 ave 4023 max 4023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214268 ave 214268 max 214268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214268 Ave neighs/atom = 53.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462656649491, Press = 0.0159416183608601 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13143.96 -13143.96 -13307.395 -13307.395 316.17583 316.17583 67768.698 67768.698 -528.83642 -528.83642 83000 -13139.647 -13139.647 -13304.574 -13304.574 319.06264 319.06264 67770.818 67770.818 -230.20568 -230.20568 Loop time of 202.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.266 hours/ns, 4.937 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.65 | 201.65 | 201.65 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10838 | 0.10838 | 0.10838 | 0.0 | 0.05 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.70183 | 0.70183 | 0.70183 | 0.0 | 0.35 Other | | 0.09529 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036 ave 4036 max 4036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214350 ave 214350 max 214350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214350 Ave neighs/atom = 53.5875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437625637322, Press = 0.173282355274784 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13139.647 -13139.647 -13304.574 -13304.574 319.06264 319.06264 67770.818 67770.818 -230.20568 -230.20568 84000 -13144.022 -13144.022 -13307.472 -13307.472 316.2064 316.2064 67728.755 67728.755 14.434659 14.434659 Loop time of 205.097 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 56.971 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 | 204.18 | 204.18 | 204.18 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11019 | 0.11019 | 0.11019 | 0.0 | 0.05 Output | 0.00019391 | 0.00019391 | 0.00019391 | 0.0 | 0.00 Modify | 0.71344 | 0.71344 | 0.71344 | 0.0 | 0.35 Other | | 0.09579 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4032 ave 4032 max 4032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214256 ave 214256 max 214256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214256 Ave neighs/atom = 53.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423076238279, Press = 0.0956258905950314 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13144.022 -13144.022 -13307.472 -13307.472 316.2064 316.2064 67728.755 67728.755 14.434659 14.434659 85000 -13148.06 -13148.06 -13307.505 -13307.505 308.45674 308.45674 67638.974 67638.974 842.13315 842.13315 Loop time of 204.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.737 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 | 203.34 | 203.34 | 203.34 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.05 Output | 0.00019109 | 0.00019109 | 0.00019109 | 0.0 | 0.00 Modify | 0.70644 | 0.70644 | 0.70644 | 0.0 | 0.35 Other | | 0.09499 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4002 ave 4002 max 4002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214412 ave 214412 max 214412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214412 Ave neighs/atom = 53.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41872285357, Press = 0.0181084647292266 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13148.06 -13148.06 -13307.505 -13307.505 308.45674 308.45674 67638.974 67638.974 842.13315 842.13315 86000 -13142.002 -13142.002 -13301.904 -13301.904 309.34068 309.34068 67719.965 67719.965 178.36643 178.36643 Loop time of 202.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.327 hours/ns, 4.932 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 | 201.86 | 201.86 | 201.86 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.05 Output | 0.00018616 | 0.00018616 | 0.00018616 | 0.0 | 0.00 Modify | 0.70824 | 0.70824 | 0.70824 | 0.0 | 0.35 Other | | 0.09531 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214528 ave 214528 max 214528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214528 Ave neighs/atom = 53.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392436519565, Press = -0.376549270409314 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13142.002 -13142.002 -13301.904 -13301.904 309.34068 309.34068 67719.965 67719.965 178.36643 178.36643 87000 -13144.569 -13144.569 -13305.407 -13305.407 311.15165 311.15165 67850.4 67850.4 -1293.0559 -1293.0559 Loop time of 203.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.391 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 | 202.1 | 202.1 | 202.1 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10782 | 0.10782 | 0.10782 | 0.0 | 0.05 Output | 0.00018474 | 0.00018474 | 0.00018474 | 0.0 | 0.00 Modify | 0.70508 | 0.70508 | 0.70508 | 0.0 | 0.35 Other | | 0.09547 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4023 ave 4023 max 4023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214256 ave 214256 max 214256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214256 Ave neighs/atom = 53.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391813658591, Press = -0.0673624531105825 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13144.569 -13144.569 -13305.407 -13305.407 311.15165 311.15165 67850.4 67850.4 -1293.0559 -1293.0559 88000 -13145.236 -13145.236 -13306.208 -13306.208 311.41115 311.41115 67743.058 67743.058 -101.64181 -101.64181 Loop time of 200.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.794 hours/ns, 4.979 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 | 199.96 | 199.96 | 199.96 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10782 | 0.10782 | 0.10782 | 0.0 | 0.05 Output | 0.00018976 | 0.00018976 | 0.00018976 | 0.0 | 0.00 Modify | 0.6975 | 0.6975 | 0.6975 | 0.0 | 0.35 Other | | 0.09467 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4011 ave 4011 max 4011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214258 ave 214258 max 214258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214258 Ave neighs/atom = 53.5645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.364391986765, Press = 0.457095638163899 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 14 14 14 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 : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13145.236 -13145.236 -13306.208 -13306.208 311.41115 311.41115 67743.058 67743.058 -101.64181 -101.64181 89000 -13139.958 -13139.958 -13302.536 -13302.536 314.5181 314.5181 67685.542 67685.542 736.01232 736.01232 Loop time of 203.751 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.598 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 | 202.84 | 202.84 | 202.84 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11036 | 0.11036 | 0.11036 | 0.0 | 0.05 Output | 0.00019204 | 0.00019204 | 0.00019204 | 0.0 | 0.00 Modify | 0.70977 | 0.70977 | 0.70977 | 0.0 | 0.35 Other | | 0.09595 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4077 ave 4077 max 4077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214372 ave 214372 max 214372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214372 Ave neighs/atom = 53.593 Neighbor list builds = 0 Dangerous builds = 0 67742.7069777661 LAMMPS calculation completed