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 = 2.8509989 2.8509989 2.8509989 Created orthogonal box = (0 0 0) to (28.509989 28.509989 28.509989) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.509989 28.509989 28.509989) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23173.4740665253 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_262519520678_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8484.2489 -8484.2489 -8559.9963 -8559.9963 293.15 293.15 23173.474 23173.474 3491.3707 3491.3707 1000 -8412.2183 -8412.2183 -8485.1952 -8485.1952 282.42803 282.42803 23437.685 23437.685 5346.9298 5346.9298 Loop time of 232.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.558 hours/ns, 4.303 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 | 231.9 | 231.9 | 231.9 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097693 | 0.097693 | 0.097693 | 0.0 | 0.04 Output | 0.00021604 | 0.00021604 | 0.00021604 | 0.0 | 0.00 Modify | 0.35147 | 0.35147 | 0.35147 | 0.0 | 0.15 Other | | 0.06042 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8412.2183 -8412.2183 -8485.1952 -8485.1952 282.42803 282.42803 23437.685 23437.685 5346.9298 5346.9298 2000 -8408.1468 -8408.1468 -8485.7752 -8485.7752 300.42986 300.42986 23519.36 23519.36 -741.81937 -741.81937 Loop time of 227.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.175 hours/ns, 4.397 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 | 226.91 | 226.91 | 226.91 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10038 | 0.10038 | 0.10038 | 0.0 | 0.04 Output | 0.0002646 | 0.0002646 | 0.0002646 | 0.0 | 0.00 Modify | 0.3609 | 0.3609 | 0.3609 | 0.0 | 0.16 Other | | 0.06126 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 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: 246058 ave 246058 max 246058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246058 Ave neighs/atom = 123.029 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8408.1468 -8408.1468 -8485.7752 -8485.7752 300.42986 300.42986 23519.36 23519.36 -741.81937 -741.81937 3000 -8413.2499 -8413.2499 -8488.0502 -8488.0502 289.48456 289.48456 23504.325 23504.325 -44.716994 -44.716994 Loop time of 228.315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.421 hours/ns, 4.380 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 | 227.78 | 227.78 | 227.78 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10191 | 0.10191 | 0.10191 | 0.0 | 0.04 Output | 0.00020901 | 0.00020901 | 0.00020901 | 0.0 | 0.00 Modify | 0.36789 | 0.36789 | 0.36789 | 0.0 | 0.16 Other | | 0.06128 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 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: 244364 ave 244364 max 244364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244364 Ave neighs/atom = 122.182 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 stepss, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8433.4256 -8433.4256 -8498.3593 -8498.3593 251.29997 251.29997 23484.727 23484.727 -2040.487 -2040.487 4000 -8429.1859 -8429.1859 -8496.2095 -8496.2095 259.38829 259.38829 23456.762 23456.762 601.52257 601.52257 Loop time of 229.964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.879 hours/ns, 4.349 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 | 229.44 | 229.44 | 229.44 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10116 | 0.10116 | 0.10116 | 0.0 | 0.04 Output | 0.00020369 | 0.00020369 | 0.00020369 | 0.0 | 0.00 Modify | 0.36347 | 0.36347 | 0.36347 | 0.0 | 0.16 Other | | 0.06143 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 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: 244942 ave 244942 max 244942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244942 Ave neighs/atom = 122.471 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8429.1859 -8429.1859 -8496.2095 -8496.2095 259.38829 259.38829 23456.762 23456.762 601.52257 601.52257 5000 -8432.3249 -8432.3249 -8497.8671 -8497.8671 253.655 253.655 23443.959 23443.959 1134.5039 1134.5039 Loop time of 231.486 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.302 hours/ns, 4.320 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 | 230.95 | 230.95 | 230.95 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10068 | 0.10068 | 0.10068 | 0.0 | 0.04 Output | 0.00021196 | 0.00021196 | 0.00021196 | 0.0 | 0.00 Modify | 0.37112 | 0.37112 | 0.37112 | 0.0 | 0.16 Other | | 0.06155 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 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: 245502 ave 245502 max 245502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245502 Ave neighs/atom = 122.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.869416233888, Press = -465.164461484365 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8432.3249 -8432.3249 -8497.8671 -8497.8671 253.655 253.655 23443.959 23443.959 1134.5039 1134.5039 6000 -8435.0227 -8435.0227 -8499.7257 -8499.7257 250.40739 250.40739 23458.354 23458.354 -659.29328 -659.29328 Loop time of 229.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.697 hours/ns, 4.361 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 | 228.76 | 228.76 | 228.76 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 0.04 Output | 0.00016891 | 0.00016891 | 0.00016891 | 0.0 | 0.00 Modify | 0.38538 | 0.38538 | 0.38538 | 0.0 | 0.17 Other | | 0.06072 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 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: 245710 ave 245710 max 245710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245710 Ave neighs/atom = 122.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.824216409794, Press = -79.7231129843096 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8435.0227 -8435.0227 -8499.7257 -8499.7257 250.40739 250.40739 23458.354 23458.354 -659.29328 -659.29328 7000 -8430.3042 -8430.3042 -8496.2978 -8496.2978 255.40229 255.40229 23494.685 23494.685 -2079.1163 -2079.1163 Loop time of 230.139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.928 hours/ns, 4.345 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 | 229.58 | 229.58 | 229.58 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10205 | 0.10205 | 0.10205 | 0.0 | 0.04 Output | 0.00019883 | 0.00019883 | 0.00019883 | 0.0 | 0.00 Modify | 0.394 | 0.394 | 0.394 | 0.0 | 0.17 Other | | 0.06172 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 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: 245250 ave 245250 max 245250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245250 Ave neighs/atom = 122.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.139333940214, Press = 4.02548399612373 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8430.3042 -8430.3042 -8496.2978 -8496.2978 255.40229 255.40229 23494.685 23494.685 -2079.1163 -2079.1163 8000 -8433.7349 -8433.7349 -8497.5382 -8497.5382 246.92564 246.92564 23442.649 23442.649 1279.4118 1279.4118 Loop time of 231.792 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.387 hours/ns, 4.314 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 | 231.24 | 231.24 | 231.24 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10174 | 0.10174 | 0.10174 | 0.0 | 0.04 Output | 0.00020561 | 0.00020561 | 0.00020561 | 0.0 | 0.00 Modify | 0.38849 | 0.38849 | 0.38849 | 0.0 | 0.17 Other | | 0.06093 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 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: 244836 ave 244836 max 244836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244836 Ave neighs/atom = 122.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.869508590905, Press = -4.01099032101444 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8433.7349 -8433.7349 -8497.5382 -8497.5382 246.92564 246.92564 23442.649 23442.649 1279.4118 1279.4118 9000 -8430.0672 -8430.0672 -8495.5638 -8495.5638 253.47855 253.47855 23463.483 23463.483 377.75773 377.75773 Loop time of 228.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.532 hours/ns, 4.372 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 | 228.17 | 228.17 | 228.17 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10011 | 0.10011 | 0.10011 | 0.0 | 0.04 Output | 0.00016434 | 0.00016434 | 0.00016434 | 0.0 | 0.00 Modify | 0.38326 | 0.38326 | 0.38326 | 0.0 | 0.17 Other | | 0.06057 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 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: 245640 ave 245640 max 245640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245640 Ave neighs/atom = 122.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.490339723256, Press = -9.06252321578047 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8430.0672 -8430.0672 -8495.5638 -8495.5638 253.47855 253.47855 23463.483 23463.483 377.75773 377.75773 10000 -8429.2276 -8429.2276 -8495.7839 -8495.7839 257.57947 257.57947 23470.382 23470.382 -234.68737 -234.68737 Loop time of 233.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.817 hours/ns, 4.286 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 | 232.78 | 232.78 | 232.78 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10205 | 0.10205 | 0.10205 | 0.0 | 0.04 Output | 0.00016611 | 0.00016611 | 0.00016611 | 0.0 | 0.00 Modify | 0.39679 | 0.39679 | 0.39679 | 0.0 | 0.17 Other | | 0.06167 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 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: 245326 ave 245326 max 245326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245326 Ave neighs/atom = 122.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808569254663, Press = -12.7610734180954 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8429.2276 -8429.2276 -8495.7839 -8495.7839 257.57947 257.57947 23470.382 23470.382 -234.68737 -234.68737 11000 -8432.0378 -8432.0378 -8497.0826 -8497.0826 251.73007 251.73007 23485.635 23485.635 -1917.8356 -1917.8356 Loop time of 231.205 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.224 hours/ns, 4.325 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 | 230.65 | 230.65 | 230.65 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10162 | 0.10162 | 0.10162 | 0.0 | 0.04 Output | 0.00016418 | 0.00016418 | 0.00016418 | 0.0 | 0.00 Modify | 0.38873 | 0.38873 | 0.38873 | 0.0 | 0.17 Other | | 0.06116 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 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: 245228 ave 245228 max 245228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245228 Ave neighs/atom = 122.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963450099407, Press = 3.14218999133529 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8432.0378 -8432.0378 -8497.0826 -8497.0826 251.73007 251.73007 23485.635 23485.635 -1917.8356 -1917.8356 12000 -8428.4439 -8428.4439 -8495.6826 -8495.6826 260.22056 260.22056 23418.316 23418.316 3664.0922 3664.0922 Loop time of 231.756 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.377 hours/ns, 4.315 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 | 231.2 | 231.2 | 231.2 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10206 | 0.10206 | 0.10206 | 0.0 | 0.04 Output | 0.00016392 | 0.00016392 | 0.00016392 | 0.0 | 0.00 Modify | 0.39404 | 0.39404 | 0.39404 | 0.0 | 0.17 Other | | 0.06192 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 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: 244796 ave 244796 max 244796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244796 Ave neighs/atom = 122.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.118192451212, Press = -0.383478200376724 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8428.4439 -8428.4439 -8495.6826 -8495.6826 260.22056 260.22056 23418.316 23418.316 3664.0922 3664.0922 13000 -8430.6143 -8430.6143 -8496.5121 -8496.5121 255.03162 255.03162 23465.114 23465.114 -245.6219 -245.6219 Loop time of 233.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.764 hours/ns, 4.289 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 | 232.59 | 232.59 | 232.59 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10252 | 0.10252 | 0.10252 | 0.0 | 0.04 Output | 0.00016714 | 0.00016714 | 0.00016714 | 0.0 | 0.00 Modify | 0.39878 | 0.39878 | 0.39878 | 0.0 | 0.17 Other | | 0.06169 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 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: 246162 ave 246162 max 246162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246162 Ave neighs/atom = 123.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.966787181972, Press = -10.3584147208382 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8430.6143 -8430.6143 -8496.5121 -8496.5121 255.03162 255.03162 23465.114 23465.114 -245.6219 -245.6219 14000 -8435.0775 -8435.0775 -8497.5246 -8497.5246 241.67681 241.67681 23476.854 23476.854 -1467.7922 -1467.7922 Loop time of 231.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.292 hours/ns, 4.321 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 | 230.9 | 230.9 | 230.9 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10215 | 0.10215 | 0.10215 | 0.0 | 0.04 Output | 0.00045459 | 0.00045459 | 0.00045459 | 0.0 | 0.00 Modify | 0.39381 | 0.39381 | 0.39381 | 0.0 | 0.17 Other | | 0.06109 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 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: 245408 ave 245408 max 245408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245408 Ave neighs/atom = 122.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879094446004, Press = -4.48648537811476 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8435.0775 -8435.0775 -8497.5246 -8497.5246 241.67681 241.67681 23476.854 23476.854 -1467.7922 -1467.7922 15000 -8429.6834 -8429.6834 -8497.3416 -8497.3416 261.84425 261.84425 23450.672 23450.672 733.46939 733.46939 Loop time of 232.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.613 hours/ns, 4.299 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.04 | 232.04 | 232.04 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10282 | 0.10282 | 0.10282 | 0.0 | 0.04 Output | 0.00019927 | 0.00019927 | 0.00019927 | 0.0 | 0.00 Modify | 0.3996 | 0.3996 | 0.3996 | 0.0 | 0.17 Other | | 0.06177 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 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: 245054 ave 245054 max 245054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245054 Ave neighs/atom = 122.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.718011824097, Press = 2.69858457141242 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8429.6834 -8429.6834 -8497.3416 -8497.3416 261.84425 261.84425 23450.672 23450.672 733.46939 733.46939 16000 -8432.0141 -8432.0141 -8496.2087 -8496.2087 248.43999 248.43999 23435.66 23435.66 2110.6448 2110.6448 Loop time of 232.807 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.669 hours/ns, 4.295 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 | 232.25 | 232.25 | 232.25 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 0.04 Output | 0.000203 | 0.000203 | 0.000203 | 0.0 | 0.00 Modify | 0.39627 | 0.39627 | 0.39627 | 0.0 | 0.17 Other | | 0.06189 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 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: 245598 ave 245598 max 245598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245598 Ave neighs/atom = 122.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.644368769349, Press = -5.4786713125577 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8432.0141 -8432.0141 -8496.2087 -8496.2087 248.43999 248.43999 23435.66 23435.66 2110.6448 2110.6448 17000 -8434.219 -8434.219 -8499.3607 -8499.3607 252.10509 252.10509 23479.491 23479.491 -2084.7627 -2084.7627 Loop time of 233.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 64.990 hours/ns, 4.274 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 | 233.4 | 233.4 | 233.4 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10329 | 0.10329 | 0.10329 | 0.0 | 0.04 Output | 0.00020396 | 0.00020396 | 0.00020396 | 0.0 | 0.00 Modify | 0.39684 | 0.39684 | 0.39684 | 0.0 | 0.17 Other | | 0.06212 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 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: 245888 ave 245888 max 245888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245888 Ave neighs/atom = 122.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.70630438804, Press = -4.05967826321084 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8434.219 -8434.219 -8499.3607 -8499.3607 252.10509 252.10509 23479.491 23479.491 -2084.7627 -2084.7627 18000 -8430.1304 -8430.1304 -8497.0764 -8497.0764 259.08796 259.08796 23453.144 23453.144 654.68057 654.68057 Loop time of 232.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.602 hours/ns, 4.300 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 | 232.01 | 232.01 | 232.01 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10241 | 0.10241 | 0.10241 | 0.0 | 0.04 Output | 0.00019939 | 0.00019939 | 0.00019939 | 0.0 | 0.00 Modify | 0.3948 | 0.3948 | 0.3948 | 0.0 | 0.17 Other | | 0.06138 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127 ave 4127 max 4127 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: 245048 ave 245048 max 245048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245048 Ave neighs/atom = 122.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.626990100884, Press = -1.09369615941949 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8430.1304 -8430.1304 -8497.0764 -8497.0764 259.08796 259.08796 23453.144 23453.144 654.68057 654.68057 19000 -8432.7322 -8432.7322 -8496.2318 -8496.2318 245.74974 245.74974 23444.904 23444.904 1410.391 1410.391 Loop time of 232.382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.551 hours/ns, 4.303 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 | 231.82 | 231.82 | 231.82 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10197 | 0.10197 | 0.10197 | 0.0 | 0.04 Output | 0.00028531 | 0.00028531 | 0.00028531 | 0.0 | 0.00 Modify | 0.39737 | 0.39737 | 0.39737 | 0.0 | 0.17 Other | | 0.06216 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 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: 245536 ave 245536 max 245536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245536 Ave neighs/atom = 122.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.571809865323, Press = -2.81143463313686 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8432.7322 -8432.7322 -8496.2318 -8496.2318 245.74974 245.74974 23444.904 23444.904 1410.391 1410.391 20000 -8429.3853 -8429.3853 -8495.7947 -8495.7947 257.01108 257.01108 23498.177 23498.177 -2383.1949 -2383.1949 Loop time of 233.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.832 hours/ns, 4.285 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 | 232.84 | 232.84 | 232.84 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10154 | 0.10154 | 0.10154 | 0.0 | 0.04 Output | 0.00016203 | 0.00016203 | 0.00016203 | 0.0 | 0.00 Modify | 0.39488 | 0.39488 | 0.39488 | 0.0 | 0.17 Other | | 0.06205 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 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: 245804 ave 245804 max 245804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245804 Ave neighs/atom = 122.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.659817757562, Press = -4.53714717371293 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8429.3853 -8429.3853 -8495.7947 -8495.7947 257.01108 257.01108 23498.177 23498.177 -2383.1949 -2383.1949 21000 -8431.7673 -8431.7673 -8496.0563 -8496.0563 248.80501 248.80501 23449.736 23449.736 1078.2935 1078.2935 Loop time of 232.912 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.698 hours/ns, 4.293 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 | 232.35 | 232.35 | 232.35 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10245 | 0.10245 | 0.10245 | 0.0 | 0.04 Output | 0.00016415 | 0.00016415 | 0.00016415 | 0.0 | 0.00 Modify | 0.39569 | 0.39569 | 0.39569 | 0.0 | 0.17 Other | | 0.06242 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 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: 244834 ave 244834 max 244834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244834 Ave neighs/atom = 122.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.781845491488, Press = 1.33172684657625 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8431.7673 -8431.7673 -8496.0563 -8496.0563 248.80501 248.80501 23449.736 23449.736 1078.2935 1078.2935 22000 -8430.1533 -8430.1533 -8494.7533 -8494.7533 250.00867 250.00867 23426.09 23426.09 3095.0269 3095.0269 Loop time of 232.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.446 hours/ns, 4.310 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 | 231.45 | 231.45 | 231.45 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10255 | 0.10255 | 0.10255 | 0.0 | 0.04 Output | 0.0001632 | 0.0001632 | 0.0001632 | 0.0 | 0.00 Modify | 0.39466 | 0.39466 | 0.39466 | 0.0 | 0.17 Other | | 0.06157 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 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: 245488 ave 245488 max 245488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245488 Ave neighs/atom = 122.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929515181591, Press = -4.77655144133072 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8430.1533 -8430.1533 -8494.7533 -8494.7533 250.00867 250.00867 23426.09 23426.09 3095.0269 3095.0269 23000 -8431.399 -8431.399 -8496.3342 -8496.3342 251.30587 251.30587 23479.653 23479.653 -1224.9179 -1224.9179 Loop time of 229.813 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.837 hours/ns, 4.351 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 | 229.26 | 229.26 | 229.26 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10247 | 0.10247 | 0.10247 | 0.0 | 0.04 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.38924 | 0.38924 | 0.38924 | 0.0 | 0.17 Other | | 0.06125 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 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: 246024 ave 246024 max 246024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246024 Ave neighs/atom = 123.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.013337856481, Press = -2.81797467451943 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8431.399 -8431.399 -8496.3342 -8496.3342 251.30587 251.30587 23479.653 23479.653 -1224.9179 -1224.9179 24000 -8434.1806 -8434.1806 -8497.0649 -8497.0649 243.36845 243.36845 23455.031 23455.031 273.37954 273.37954 Loop time of 231.542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.317 hours/ns, 4.319 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 | 230.99 | 230.99 | 230.99 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10177 | 0.10177 | 0.10177 | 0.0 | 0.04 Output | 0.00026468 | 0.00026468 | 0.00026468 | 0.0 | 0.00 Modify | 0.39181 | 0.39181 | 0.39181 | 0.0 | 0.17 Other | | 0.06154 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 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: 245074 ave 245074 max 245074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245074 Ave neighs/atom = 122.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.029400926317, Press = 0.324556513178096 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8434.1806 -8434.1806 -8497.0649 -8497.0649 243.36845 243.36845 23455.031 23455.031 273.37954 273.37954 25000 -8430.5853 -8430.5853 -8496.3431 -8496.3431 254.4893 254.4893 23458.114 23458.114 277.23948 277.23948 Loop time of 229.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.857 hours/ns, 4.350 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 | 229.33 | 229.33 | 229.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10191 | 0.10191 | 0.10191 | 0.0 | 0.04 Output | 0.00019911 | 0.00019911 | 0.00019911 | 0.0 | 0.00 Modify | 0.39012 | 0.39012 | 0.39012 | 0.0 | 0.17 Other | | 0.06092 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 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: 245652 ave 245652 max 245652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245652 Ave neighs/atom = 122.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.94263888803, Press = -2.5828487296474 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8430.5853 -8430.5853 -8496.3431 -8496.3431 254.4893 254.4893 23458.114 23458.114 277.23948 277.23948 26000 -8431.7652 -8431.7652 -8494.9418 -8494.9418 244.49975 244.49975 23458.743 23458.743 683.97306 683.97306 Loop time of 230.527 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.035 hours/ns, 4.338 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 | 229.97 | 229.97 | 229.97 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10092 | 0.10092 | 0.10092 | 0.0 | 0.04 Output | 0.00016288 | 0.00016288 | 0.00016288 | 0.0 | 0.00 Modify | 0.39048 | 0.39048 | 0.39048 | 0.0 | 0.17 Other | | 0.06149 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124 ave 4124 max 4124 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: 245588 ave 245588 max 245588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245588 Ave neighs/atom = 122.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.006454740606, Press = -1.77601340452965 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8431.7652 -8431.7652 -8494.9418 -8494.9418 244.49975 244.49975 23458.743 23458.743 683.97306 683.97306 27000 -8430.4618 -8430.4618 -8494.5943 -8494.5943 248.1994 248.1994 23470.791 23470.791 3.686936 3.686936 Loop time of 227.658 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.238 hours/ns, 4.393 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 | 227.11 | 227.11 | 227.11 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10079 | 0.10079 | 0.10079 | 0.0 | 0.04 Output | 0.00016147 | 0.00016147 | 0.00016147 | 0.0 | 0.00 Modify | 0.3831 | 0.3831 | 0.3831 | 0.0 | 0.17 Other | | 0.06098 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4160 ave 4160 max 4160 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: 245414 ave 245414 max 245414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245414 Ave neighs/atom = 122.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.956658888533, Press = -0.734137448029702 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8430.4618 -8430.4618 -8494.5943 -8494.5943 248.1994 248.1994 23470.791 23470.791 3.686936 3.686936 28000 -8434.1776 -8434.1776 -8500.4077 -8500.4077 256.31718 256.31718 23447.154 23447.154 196.16504 196.16504 Loop time of 227.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.177 hours/ns, 4.397 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 | 226.9 | 226.9 | 226.9 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 0.04 Output | 0.00016495 | 0.00016495 | 0.00016495 | 0.0 | 0.00 Modify | 0.37958 | 0.37958 | 0.37958 | 0.0 | 0.17 Other | | 0.06055 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 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: 245244 ave 245244 max 245244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245244 Ave neighs/atom = 122.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880452440487, Press = -2.59661177151258 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8434.1776 -8434.1776 -8500.4077 -8500.4077 256.31718 256.31718 23447.154 23447.154 196.16504 196.16504 29000 -8429.226 -8429.226 -8496.122 -8496.122 258.89446 258.89446 23479.576 23479.576 -1054.2616 -1054.2616 Loop time of 230.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.081 hours/ns, 4.335 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 | 230.13 | 230.13 | 230.13 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1021 | 0.1021 | 0.1021 | 0.0 | 0.04 Output | 0.00016299 | 0.00016299 | 0.00016299 | 0.0 | 0.00 Modify | 0.39251 | 0.39251 | 0.39251 | 0.0 | 0.17 Other | | 0.06208 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 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: 245644 ave 245644 max 245644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245644 Ave neighs/atom = 122.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.865345281606, Press = -0.701395513749019 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8429.226 -8429.226 -8496.122 -8496.122 258.89446 258.89446 23479.576 23479.576 -1054.2616 -1054.2616 30000 -8433.4975 -8433.4975 -8499.6007 -8499.6007 255.82618 255.82618 23457.376 23457.376 -335.78767 -335.78767 Loop time of 228.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.592 hours/ns, 4.368 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 | 228.38 | 228.38 | 228.38 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1014 | 0.1014 | 0.1014 | 0.0 | 0.04 Output | 0.00016487 | 0.00016487 | 0.00016487 | 0.0 | 0.00 Modify | 0.38754 | 0.38754 | 0.38754 | 0.0 | 0.17 Other | | 0.06173 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 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: 245058 ave 245058 max 245058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245058 Ave neighs/atom = 122.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889528960399, Press = -1.76611492915089 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8433.4975 -8433.4975 -8499.6007 -8499.6007 255.82618 255.82618 23457.376 23457.376 -335.78767 -335.78767 31000 -8431.4516 -8431.4516 -8496.3627 -8496.3627 251.21286 251.21286 23458.294 23458.294 497.81123 497.81123 Loop time of 231.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.236 hours/ns, 4.324 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 | 230.69 | 230.69 | 230.69 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10321 | 0.10321 | 0.10321 | 0.0 | 0.04 Output | 0.00016431 | 0.00016431 | 0.00016431 | 0.0 | 0.00 Modify | 0.3951 | 0.3951 | 0.3951 | 0.0 | 0.17 Other | | 0.06151 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 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: 245362 ave 245362 max 245362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245362 Ave neighs/atom = 122.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921674632566, Press = -2.0754144086244 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8431.4516 -8431.4516 -8496.3627 -8496.3627 251.21286 251.21286 23458.294 23458.294 497.81123 497.81123 32000 -8431.9491 -8431.9491 -8497.1679 -8497.1679 252.40358 252.40358 23450.621 23450.621 723.17747 723.17747 Loop time of 231.009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.169 hours/ns, 4.329 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 | 230.45 | 230.45 | 230.45 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 0.04 Output | 0.00016359 | 0.00016359 | 0.00016359 | 0.0 | 0.00 Modify | 0.3929 | 0.3929 | 0.3929 | 0.0 | 0.17 Other | | 0.06131 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 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: 245404 ave 245404 max 245404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245404 Ave neighs/atom = 122.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869848355872, Press = -1.73830714470221 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8431.9491 -8431.9491 -8497.1679 -8497.1679 252.40358 252.40358 23450.621 23450.621 723.17747 723.17747 33000 -8433.303 -8433.303 -8498.012 -8498.012 250.43026 250.43026 23478.594 23478.594 -1711.0147 -1711.0147 Loop time of 229.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.670 hours/ns, 4.363 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 | 228.67 | 228.67 | 228.67 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 0.04 Output | 0.00023396 | 0.00023396 | 0.00023396 | 0.0 | 0.00 Modify | 0.38548 | 0.38548 | 0.38548 | 0.0 | 0.17 Other | | 0.06083 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 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: 245448 ave 245448 max 245448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245448 Ave neighs/atom = 122.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.858521062057, Press = -1.80132470176986 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8433.303 -8433.303 -8498.012 -8498.012 250.43026 250.43026 23478.594 23478.594 -1711.0147 -1711.0147 34000 -8430.6595 -8430.6595 -8495.7924 -8495.7924 252.07135 252.07135 23465.286 23465.286 4.2129075 4.2129075 Loop time of 227.816 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.282 hours/ns, 4.390 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 | 227.27 | 227.27 | 227.27 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 0.04 Output | 0.00016253 | 0.00016253 | 0.00016253 | 0.0 | 0.00 Modify | 0.38488 | 0.38488 | 0.38488 | 0.0 | 0.17 Other | | 0.06102 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 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: 245018 ave 245018 max 245018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245018 Ave neighs/atom = 122.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.854428189189, Press = -0.770379613149311 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8430.6595 -8430.6595 -8495.7924 -8495.7924 252.07135 252.07135 23465.286 23465.286 4.2129075 4.2129075 35000 -8434.2438 -8434.2438 -8500.3393 -8500.3393 255.79664 255.79664 23442.73 23442.73 471.73293 471.73293 Loop time of 231.529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.313 hours/ns, 4.319 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 | 230.97 | 230.97 | 230.97 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10204 | 0.10204 | 0.10204 | 0.0 | 0.04 Output | 0.00016456 | 0.00016456 | 0.00016456 | 0.0 | 0.00 Modify | 0.3932 | 0.3932 | 0.3932 | 0.0 | 0.17 Other | | 0.06149 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 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: 245386 ave 245386 max 245386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245386 Ave neighs/atom = 122.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.773091433673, Press = -2.20930785825415 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8434.2438 -8434.2438 -8500.3393 -8500.3393 255.79664 255.79664 23442.73 23442.73 471.73293 471.73293 36000 -8430.7171 -8430.7171 -8495.809 -8495.809 251.91256 251.91256 23481.97 23481.97 -1084.103 -1084.103 Loop time of 227.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.283 hours/ns, 4.389 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 | 227.27 | 227.27 | 227.27 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10085 | 0.10085 | 0.10085 | 0.0 | 0.04 Output | 0.00016442 | 0.00016442 | 0.00016442 | 0.0 | 0.00 Modify | 0.3844 | 0.3844 | 0.3844 | 0.0 | 0.17 Other | | 0.06165 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 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: 245668 ave 245668 max 245668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245668 Ave neighs/atom = 122.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.752629843664, Press = -2.53513726444389 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8430.7171 -8430.7171 -8495.809 -8495.809 251.91256 251.91256 23481.97 23481.97 -1084.103 -1084.103 37000 -8433.6146 -8433.6146 -8496.122 -8496.122 241.91001 241.91001 23446.14 23446.14 1137.4542 1137.4542 Loop time of 228.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.571 hours/ns, 4.370 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 | 228.31 | 228.31 | 228.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.04 Output | 0.00016774 | 0.00016774 | 0.00016774 | 0.0 | 0.00 Modify | 0.38383 | 0.38383 | 0.38383 | 0.0 | 0.17 Other | | 0.06061 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 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: 244814 ave 244814 max 244814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244814 Ave neighs/atom = 122.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.704366306815, Press = 0.115472691267686 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8433.6146 -8433.6146 -8496.122 -8496.122 241.91001 241.91001 23446.14 23446.14 1137.4542 1137.4542 38000 -8430.8744 -8430.8744 -8496.0862 -8496.0862 252.37621 252.37621 23463.313 23463.313 -10.867942 -10.867942 Loop time of 231.172 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.214 hours/ns, 4.326 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 | 230.62 | 230.62 | 230.62 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10104 | 0.10104 | 0.10104 | 0.0 | 0.04 Output | 0.00016529 | 0.00016529 | 0.00016529 | 0.0 | 0.00 Modify | 0.38905 | 0.38905 | 0.38905 | 0.0 | 0.17 Other | | 0.06123 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 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: 245496 ave 245496 max 245496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245496 Ave neighs/atom = 122.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.690229744296, Press = -2.34742155034741 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8430.8744 -8430.8744 -8496.0862 -8496.0862 252.37621 252.37621 23463.313 23463.313 -10.867942 -10.867942 39000 -8433.6432 -8433.6432 -8496.9174 -8496.9174 244.87802 244.87802 23471.422 23471.422 -961.32277 -961.32277 Loop time of 233.347 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.819 hours/ns, 4.285 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 | 232.78 | 232.78 | 232.78 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10335 | 0.10335 | 0.10335 | 0.0 | 0.04 Output | 0.00016914 | 0.00016914 | 0.00016914 | 0.0 | 0.00 Modify | 0.39767 | 0.39767 | 0.39767 | 0.0 | 0.17 Other | | 0.06242 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154 ave 4154 max 4154 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: 245284 ave 245284 max 245284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245284 Ave neighs/atom = 122.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.630639794324, Press = -0.716183017395992 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8433.6432 -8433.6432 -8496.9174 -8496.9174 244.87802 244.87802 23471.422 23471.422 -961.32277 -961.32277 40000 -8430.1325 -8430.1325 -8496.115 -8496.115 255.35915 255.35915 23418.232 23418.232 3590.2663 3590.2663 Loop time of 236.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.600 hours/ns, 4.234 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.6 | 235.6 | 235.6 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10304 | 0.10304 | 0.10304 | 0.0 | 0.04 Output | 0.00022628 | 0.00022628 | 0.00022628 | 0.0 | 0.00 Modify | 0.39956 | 0.39956 | 0.39956 | 0.0 | 0.17 Other | | 0.06217 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 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: 245140 ave 245140 max 245140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245140 Ave neighs/atom = 122.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.580307778612, Press = -1.16846445925292 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8430.1325 -8430.1325 -8496.115 -8496.115 255.35915 255.35915 23418.232 23418.232 3590.2663 3590.2663 41000 -8430.5241 -8430.5241 -8496.8353 -8496.8353 256.63129 256.63129 23491.951 23491.951 -2151.5971 -2151.5971 Loop time of 232.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.535 hours/ns, 4.304 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 | 231.76 | 231.76 | 231.76 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.04 Output | 0.00016511 | 0.00016511 | 0.00016511 | 0.0 | 0.00 Modify | 0.39474 | 0.39474 | 0.39474 | 0.0 | 0.17 Other | | 0.06165 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 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: 246164 ave 246164 max 246164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246164 Ave neighs/atom = 123.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.576711069983, Press = -2.33385610242671 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8430.5241 -8430.5241 -8496.8353 -8496.8353 256.63129 256.63129 23491.951 23491.951 -2151.5971 -2151.5971 42000 -8430.5879 -8430.5879 -8495.0598 -8495.0598 249.51294 249.51294 23453.801 23453.801 1147.5561 1147.5561 Loop time of 231.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.231 hours/ns, 4.325 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 | 230.67 | 230.67 | 230.67 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 0.04 Output | 0.0001646 | 0.0001646 | 0.0001646 | 0.0 | 0.00 Modify | 0.39237 | 0.39237 | 0.39237 | 0.0 | 0.17 Other | | 0.06157 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 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: 244692 ave 244692 max 244692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244692 Ave neighs/atom = 122.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.679432140098, Press = 0.28916471261625 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8430.5879 -8430.5879 -8495.0598 -8495.0598 249.51294 249.51294 23453.801 23453.801 1147.5561 1147.5561 43000 -8429.8809 -8429.8809 -8496.6187 -8496.6187 258.28238 258.28238 23448.434 23448.434 1207.7732 1207.7732 Loop time of 230.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.039 hours/ns, 4.338 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 | 229.99 | 229.99 | 229.99 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10138 | 0.10138 | 0.10138 | 0.0 | 0.04 Output | 0.00023386 | 0.00023386 | 0.00023386 | 0.0 | 0.00 Modify | 0.39033 | 0.39033 | 0.39033 | 0.0 | 0.17 Other | | 0.06147 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126 ave 4126 max 4126 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: 245588 ave 245588 max 245588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245588 Ave neighs/atom = 122.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.692848263827, Press = -2.37743587623472 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8429.8809 -8429.8809 -8496.6187 -8496.6187 258.28238 258.28238 23448.434 23448.434 1207.7732 1207.7732 44000 -8430.7367 -8430.7367 -8496.397 -8496.397 254.11184 254.11184 23477.306 23477.306 -959.98931 -959.98931 Loop time of 231.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.258 hours/ns, 4.323 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 | 230.77 | 230.77 | 230.77 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 0.04 Output | 0.00016409 | 0.00016409 | 0.00016409 | 0.0 | 0.00 Modify | 0.39404 | 0.39404 | 0.39404 | 0.0 | 0.17 Other | | 0.06181 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 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: 245586 ave 245586 max 245586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245586 Ave neighs/atom = 122.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.766052814949, Press = -2.22873447196853 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8430.7367 -8430.7367 -8496.397 -8496.397 254.11184 254.11184 23477.306 23477.306 -959.98931 -959.98931 45000 -8431.3397 -8431.3397 -8497.0108 -8497.0108 254.15392 254.15392 23471.271 23471.271 -803.0043 -803.0043 Loop time of 231.448 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.291 hours/ns, 4.321 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 | 230.89 | 230.89 | 230.89 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10209 | 0.10209 | 0.10209 | 0.0 | 0.04 Output | 0.00016456 | 0.00016456 | 0.00016456 | 0.0 | 0.00 Modify | 0.39591 | 0.39591 | 0.39591 | 0.0 | 0.17 Other | | 0.06179 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 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: 244966 ave 244966 max 244966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244966 Ave neighs/atom = 122.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.755766957592, Press = -0.387865846801076 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8431.3397 -8431.3397 -8497.0108 -8497.0108 254.15392 254.15392 23471.271 23471.271 -803.0043 -803.0043 46000 -8431.8364 -8431.8364 -8496.7797 -8496.7797 251.33755 251.33755 23456.859 23456.859 356.4771 356.4771 Loop time of 229.314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.698 hours/ns, 4.361 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 | 228.76 | 228.76 | 228.76 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10097 | 0.10097 | 0.10097 | 0.0 | 0.04 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.38807 | 0.38807 | 0.38807 | 0.0 | 0.17 Other | | 0.06232 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 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: 245234 ave 245234 max 245234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245234 Ave neighs/atom = 122.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.760464842455, Press = -0.880833719040999 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8431.8364 -8431.8364 -8496.7797 -8496.7797 251.33755 251.33755 23456.859 23456.859 356.4771 356.4771 47000 -8427.4052 -8427.4052 -8494.1599 -8494.1599 258.34741 258.34741 23477.357 23477.357 -310.61378 -310.61378 Loop time of 229.842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.845 hours/ns, 4.351 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 | 229.29 | 229.29 | 229.29 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10188 | 0.10188 | 0.10188 | 0.0 | 0.04 Output | 0.00020619 | 0.00020619 | 0.00020619 | 0.0 | 0.00 Modify | 0.38809 | 0.38809 | 0.38809 | 0.0 | 0.17 Other | | 0.0606 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 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: 245532 ave 245532 max 245532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245532 Ave neighs/atom = 122.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.820617698144, Press = -1.61515026259664 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8427.4052 -8427.4052 -8494.1599 -8494.1599 258.34741 258.34741 23477.357 23477.357 -310.61378 -310.61378 48000 -8431.2533 -8431.2533 -8494.9993 -8494.9993 246.7034 246.7034 23477.937 23477.937 -766.32068 -766.32068 Loop time of 229.979 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.883 hours/ns, 4.348 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 | 229.43 | 229.43 | 229.43 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10075 | 0.10075 | 0.10075 | 0.0 | 0.04 Output | 0.0001636 | 0.0001636 | 0.0001636 | 0.0 | 0.00 Modify | 0.38658 | 0.38658 | 0.38658 | 0.0 | 0.17 Other | | 0.061 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155 ave 4155 max 4155 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: 245066 ave 245066 max 245066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245066 Ave neighs/atom = 122.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.83539167528, Press = -0.881658353278437 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8431.2533 -8431.2533 -8494.9993 -8494.9993 246.7034 246.7034 23477.937 23477.937 -766.32068 -766.32068 49000 -8429.5705 -8429.5705 -8495.0024 -8495.0024 253.22819 253.22819 23423.133 23423.133 3526.5757 3526.5757 Loop time of 232.711 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.642 hours/ns, 4.297 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 | 232.15 | 232.15 | 232.15 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10252 | 0.10252 | 0.10252 | 0.0 | 0.04 Output | 0.00024889 | 0.00024889 | 0.00024889 | 0.0 | 0.00 Modify | 0.39427 | 0.39427 | 0.39427 | 0.0 | 0.17 Other | | 0.06146 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 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: 245044 ave 245044 max 245044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245044 Ave neighs/atom = 122.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.84785411518, Press = -1.50714381948199 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8429.5705 -8429.5705 -8495.0024 -8495.0024 253.22819 253.22819 23423.133 23423.133 3526.5757 3526.5757 50000 -8432.3027 -8432.3027 -8497.9652 -8497.9652 254.12058 254.12058 23503.382 23503.382 -3277.7322 -3277.7322 Loop time of 230.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.164 hours/ns, 4.329 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 | 230.44 | 230.44 | 230.44 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10124 | 0.10124 | 0.10124 | 0.0 | 0.04 Output | 0.00016559 | 0.00016559 | 0.00016559 | 0.0 | 0.00 Modify | 0.39189 | 0.39189 | 0.39189 | 0.0 | 0.17 Other | | 0.06071 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 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: 246056 ave 246056 max 246056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246056 Ave neighs/atom = 123.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.837848612, Press = -2.02428395119385 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8432.3027 -8432.3027 -8497.9652 -8497.9652 254.12058 254.12058 23503.382 23503.382 -3277.7322 -3277.7322 51000 -8431.4201 -8431.4201 -8497.823 -8497.823 256.9862 256.9862 23463.456 23463.456 -397.22721 -397.22721 Loop time of 231.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.327 hours/ns, 4.318 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 | 231.02 | 231.02 | 231.02 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10211 | 0.10211 | 0.10211 | 0.0 | 0.04 Output | 0.00016398 | 0.00016398 | 0.00016398 | 0.0 | 0.00 Modify | 0.39415 | 0.39415 | 0.39415 | 0.0 | 0.17 Other | | 0.06144 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126 ave 4126 max 4126 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: 244498 ave 244498 max 244498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244498 Ave neighs/atom = 122.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.843527747656, Press = -0.299775416226272 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8431.4201 -8431.4201 -8497.823 -8497.823 256.9862 256.9862 23463.456 23463.456 -397.22721 -397.22721 52000 -8432.6044 -8432.6044 -8497.5224 -8497.5224 251.23926 251.23926 23449.042 23449.042 660.60317 660.60317 Loop time of 230.138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.927 hours/ns, 4.345 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 | 229.58 | 229.58 | 229.58 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10142 | 0.10142 | 0.10142 | 0.0 | 0.04 Output | 0.00046406 | 0.00046406 | 0.00046406 | 0.0 | 0.00 Modify | 0.39205 | 0.39205 | 0.39205 | 0.0 | 0.17 Other | | 0.06134 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 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: 245242 ave 245242 max 245242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245242 Ave neighs/atom = 122.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.801254353691, Press = -1.19107979811274 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8432.6044 -8432.6044 -8497.5224 -8497.5224 251.23926 251.23926 23449.042 23449.042 660.60317 660.60317 53000 -8431.049 -8431.049 -8496.0297 -8496.0297 251.48222 251.48222 23466.345 23466.345 -163.81494 -163.81494 Loop time of 231.785 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.385 hours/ns, 4.314 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 | 231.22 | 231.22 | 231.22 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 0.04 Output | 0.00016314 | 0.00016314 | 0.00016314 | 0.0 | 0.00 Modify | 0.39597 | 0.39597 | 0.39597 | 0.0 | 0.17 Other | | 0.0616 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 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: 245650 ave 245650 max 245650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245650 Ave neighs/atom = 122.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.797662006311, Press = -0.764366359584681 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8431.049 -8431.049 -8496.0297 -8496.0297 251.48222 251.48222 23466.345 23466.345 -163.81494 -163.81494 54000 -8430.2603 -8430.2603 -8496.805 -8496.805 257.53484 257.53484 23468.995 23468.995 -463.45243 -463.45243 Loop time of 230.361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.989 hours/ns, 4.341 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 | 229.81 | 229.81 | 229.81 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10089 | 0.10089 | 0.10089 | 0.0 | 0.04 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.39203 | 0.39203 | 0.39203 | 0.0 | 0.17 Other | | 0.06154 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 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: 245238 ave 245238 max 245238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245238 Ave neighs/atom = 122.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.799658172276, Press = -1.32082010899013 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8430.2603 -8430.2603 -8496.805 -8496.805 257.53484 257.53484 23468.995 23468.995 -463.45243 -463.45243 55000 -8430.8201 -8430.8201 -8496.5953 -8496.5953 254.55658 254.55658 23468.822 23468.822 -514.66255 -514.66255 Loop time of 232.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.638 hours/ns, 4.297 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 | 232.14 | 232.14 | 232.14 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1022 | 0.1022 | 0.1022 | 0.0 | 0.04 Output | 0.00016446 | 0.00016446 | 0.00016446 | 0.0 | 0.00 Modify | 0.39232 | 0.39232 | 0.39232 | 0.0 | 0.17 Other | | 0.06151 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 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: 245360 ave 245360 max 245360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245360 Ave neighs/atom = 122.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813158095822, Press = -1.86221162403212 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8430.8201 -8430.8201 -8496.5953 -8496.5953 254.55658 254.55658 23468.822 23468.822 -514.66255 -514.66255 56000 -8430.9681 -8430.9681 -8496.2656 -8496.2656 252.708 252.708 23477.572 23477.572 -1174.0558 -1174.0558 Loop time of 231.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.440 hours/ns, 4.311 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 | 231.43 | 231.43 | 231.43 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10239 | 0.10239 | 0.10239 | 0.0 | 0.04 Output | 0.00019764 | 0.00019764 | 0.00019764 | 0.0 | 0.00 Modify | 0.39532 | 0.39532 | 0.39532 | 0.0 | 0.17 Other | | 0.06174 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 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: 245340 ave 245340 max 245340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245340 Ave neighs/atom = 122.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.820408663856, Press = 0.170362149250843 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8430.9681 -8430.9681 -8496.2656 -8496.2656 252.708 252.708 23477.572 23477.572 -1174.0558 -1174.0558 57000 -8431.1688 -8431.1688 -8496.7488 -8496.7488 253.80139 253.80139 23404.367 23404.367 4521.9426 4521.9426 Loop time of 232.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.626 hours/ns, 4.298 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 | 232.1 | 232.1 | 232.1 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 0.04 Output | 0.00024829 | 0.00024829 | 0.00024829 | 0.0 | 0.00 Modify | 0.39101 | 0.39101 | 0.39101 | 0.0 | 0.17 Other | | 0.06114 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124 ave 4124 max 4124 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: 245288 ave 245288 max 245288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245288 Ave neighs/atom = 122.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.830122681939, Press = -0.899389326488385 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8431.1688 -8431.1688 -8496.7488 -8496.7488 253.80139 253.80139 23404.367 23404.367 4521.9426 4521.9426 58000 -8430.3751 -8430.3751 -8494.8308 -8494.8308 249.45032 249.45032 23484.196 23484.196 -1164.8693 -1164.8693 Loop time of 231.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.315 hours/ns, 4.319 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 | 230.98 | 230.98 | 230.98 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10257 | 0.10257 | 0.10257 | 0.0 | 0.04 Output | 0.00016584 | 0.00016584 | 0.00016584 | 0.0 | 0.00 Modify | 0.39167 | 0.39167 | 0.39167 | 0.0 | 0.17 Other | | 0.06109 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 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: 246480 ave 246480 max 246480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246480 Ave neighs/atom = 123.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.844714093733, Press = -1.24778047616045 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8430.3751 -8430.3751 -8494.8308 -8494.8308 249.45032 249.45032 23484.196 23484.196 -1164.8693 -1164.8693 59000 -8431.8488 -8431.8488 -8496.4829 -8496.4829 250.14063 250.14063 23457.015 23457.015 398.14307 398.14307 Loop time of 229.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.659 hours/ns, 4.364 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 | 228.62 | 228.62 | 228.62 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 0.04 Output | 0.00016461 | 0.00016461 | 0.00016461 | 0.0 | 0.00 Modify | 0.38884 | 0.38884 | 0.38884 | 0.0 | 0.17 Other | | 0.06132 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 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: 245130 ave 245130 max 245130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245130 Ave neighs/atom = 122.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846752108107, Press = -0.701120544827636 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8431.8488 -8431.8488 -8496.4829 -8496.4829 250.14063 250.14063 23457.015 23457.015 398.14307 398.14307 60000 -8434.2498 -8434.2498 -8499.2093 -8499.2093 251.39998 251.39998 23454.107 23454.107 -48.232493 -48.232493 Loop time of 232.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.721 hours/ns, 4.292 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 | 232.43 | 232.43 | 232.43 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10256 | 0.10256 | 0.10256 | 0.0 | 0.04 Output | 0.0001631 | 0.0001631 | 0.0001631 | 0.0 | 0.00 Modify | 0.399 | 0.399 | 0.399 | 0.0 | 0.17 Other | | 0.06225 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 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: 245432 ave 245432 max 245432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245432 Ave neighs/atom = 122.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840415997228, Press = -0.795765770912511 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8434.2498 -8434.2498 -8499.2093 -8499.2093 251.39998 251.39998 23454.107 23454.107 -48.232493 -48.232493 61000 -8430.7549 -8430.7549 -8496.6848 -8496.6848 255.15554 255.15554 23475.988 23475.988 -910.54183 -910.54183 Loop time of 226.478 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 62.910 hours/ns, 4.415 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 | 225.94 | 225.94 | 225.94 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099597 | 0.099597 | 0.099597 | 0.0 | 0.04 Output | 0.00016472 | 0.00016472 | 0.00016472 | 0.0 | 0.00 Modify | 0.38023 | 0.38023 | 0.38023 | 0.0 | 0.17 Other | | 0.06047 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 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: 245516 ave 245516 max 245516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245516 Ave neighs/atom = 122.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.815384057623, Press = -1.23310442113382 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8430.7549 -8430.7549 -8496.6848 -8496.6848 255.15554 255.15554 23475.988 23475.988 -910.54183 -910.54183 62000 -8433.199 -8433.199 -8497.7956 -8497.7956 249.99541 249.99541 23455.828 23455.828 181.29039 181.29039 Loop time of 227.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.149 hours/ns, 4.399 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 | 226.79 | 226.79 | 226.79 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099341 | 0.099341 | 0.099341 | 0.0 | 0.04 Output | 0.00016095 | 0.00016095 | 0.00016095 | 0.0 | 0.00 Modify | 0.38104 | 0.38104 | 0.38104 | 0.0 | 0.17 Other | | 0.06095 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127 ave 4127 max 4127 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: 245108 ave 245108 max 245108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245108 Ave neighs/atom = 122.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.777883597066, Press = -0.31232587870911 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8433.199 -8433.199 -8497.7956 -8497.7956 249.99541 249.99541 23455.828 23455.828 181.29039 181.29039 63000 -8433.2634 -8433.2634 -8498.8339 -8498.8339 253.76459 253.76459 23431.606 23431.606 1765.1175 1765.1175 Loop time of 227.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.298 hours/ns, 4.388 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 | 227.33 | 227.33 | 227.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 0.04 Output | 0.00016395 | 0.00016395 | 0.00016395 | 0.0 | 0.00 Modify | 0.38393 | 0.38393 | 0.38393 | 0.0 | 0.17 Other | | 0.06065 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 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: 245588 ave 245588 max 245588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245588 Ave neighs/atom = 122.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.781986746655, Press = -1.09017087817312 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8433.2634 -8433.2634 -8498.8339 -8498.8339 253.76459 253.76459 23431.606 23431.606 1765.1175 1765.1175 64000 -8429.1882 -8429.1882 -8495.0521 -8495.0521 254.90014 254.90014 23486.265 23486.265 -1304.8938 -1304.8938 Loop time of 231.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.174 hours/ns, 4.329 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 | 230.48 | 230.48 | 230.48 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 0.04 Output | 0.00016641 | 0.00016641 | 0.00016641 | 0.0 | 0.00 Modify | 0.38781 | 0.38781 | 0.38781 | 0.0 | 0.17 Other | | 0.06053 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 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: 245866 ave 245866 max 245866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245866 Ave neighs/atom = 122.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.772751155961, Press = -1.52430359177878 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8429.1882 -8429.1882 -8495.0521 -8495.0521 254.90014 254.90014 23486.265 23486.265 -1304.8938 -1304.8938 65000 -8432.5855 -8432.5855 -8498.957 -8498.957 256.86471 256.86471 23479.191 23479.191 -1766.4957 -1766.4957 Loop time of 231.731 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.370 hours/ns, 4.315 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 | 231.16 | 231.16 | 231.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10314 | 0.10314 | 0.10314 | 0.0 | 0.04 Output | 0.00016335 | 0.00016335 | 0.00016335 | 0.0 | 0.00 Modify | 0.40035 | 0.40035 | 0.40035 | 0.0 | 0.17 Other | | 0.06219 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 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: 244956 ave 244956 max 244956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244956 Ave neighs/atom = 122.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.811487034591, Press = -0.320929469308525 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8432.5855 -8432.5855 -8498.957 -8498.957 256.86471 256.86471 23479.191 23479.191 -1766.4957 -1766.4957 66000 -8428.5607 -8428.5607 -8494.6223 -8494.6223 255.66509 255.66509 23420.526 23420.526 3745.2973 3745.2973 Loop time of 231.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.309 hours/ns, 4.319 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 | 230.96 | 230.96 | 230.96 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10073 | 0.10073 | 0.10073 | 0.0 | 0.04 Output | 0.0002244 | 0.0002244 | 0.0002244 | 0.0 | 0.00 Modify | 0.38782 | 0.38782 | 0.38782 | 0.0 | 0.17 Other | | 0.06171 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127 ave 4127 max 4127 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: 245068 ave 245068 max 245068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245068 Ave neighs/atom = 122.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.832388567321, Press = -0.68804242325407 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8428.5607 -8428.5607 -8494.6223 -8494.6223 255.66509 255.66509 23420.526 23420.526 3745.2973 3745.2973 67000 -8432.6745 -8432.6745 -8495.7404 -8495.7404 244.07148 244.07148 23480.014 23480.014 -1192.1391 -1192.1391 Loop time of 231.345 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.263 hours/ns, 4.323 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 | 230.8 | 230.8 | 230.8 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.04 Output | 0.00016679 | 0.00016679 | 0.00016679 | 0.0 | 0.00 Modify | 0.38725 | 0.38725 | 0.38725 | 0.0 | 0.17 Other | | 0.06138 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 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: 246192 ave 246192 max 246192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246192 Ave neighs/atom = 123.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.860946422713, Press = -2.17537671386259 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8432.6745 -8432.6745 -8495.7404 -8495.7404 244.07148 244.07148 23480.014 23480.014 -1192.1391 -1192.1391 68000 -8431.1131 -8431.1131 -8497.9845 -8497.9845 258.79906 258.79906 23478.717 23478.717 -1505.2874 -1505.2874 Loop time of 230.395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.999 hours/ns, 4.340 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 | 229.84 | 229.84 | 229.84 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10144 | 0.10144 | 0.10144 | 0.0 | 0.04 Output | 0.00016494 | 0.00016494 | 0.00016494 | 0.0 | 0.00 Modify | 0.39329 | 0.39329 | 0.39329 | 0.0 | 0.17 Other | | 0.06125 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 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: 244872 ave 244872 max 244872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244872 Ave neighs/atom = 122.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901527756821, Press = 0.0944088074778221 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8431.1131 -8431.1131 -8497.9845 -8497.9845 258.79906 258.79906 23478.717 23478.717 -1505.2874 -1505.2874 69000 -8430.057 -8430.057 -8495.607 -8495.607 253.68512 253.68512 23451.6 23451.6 1186.191 1186.191 Loop time of 230.771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.103 hours/ns, 4.333 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 | 230.21 | 230.21 | 230.21 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10095 | 0.10095 | 0.10095 | 0.0 | 0.04 Output | 0.00016295 | 0.00016295 | 0.00016295 | 0.0 | 0.00 Modify | 0.39461 | 0.39461 | 0.39461 | 0.0 | 0.17 Other | | 0.06216 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 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: 244906 ave 244906 max 244906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244906 Ave neighs/atom = 122.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933835967667, Press = -0.74312176193123 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8430.057 -8430.057 -8495.607 -8495.607 253.68512 253.68512 23451.6 23451.6 1186.191 1186.191 70000 -8431.6085 -8431.6085 -8497.1894 -8497.1894 253.80479 253.80479 23472.14 23472.14 -740.03661 -740.03661 Loop time of 232.642 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.623 hours/ns, 4.298 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 | 232.09 | 232.09 | 232.09 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 0.04 Output | 0.0001644 | 0.0001644 | 0.0001644 | 0.0 | 0.00 Modify | 0.39294 | 0.39294 | 0.39294 | 0.0 | 0.17 Other | | 0.06169 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 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: 245474 ave 245474 max 245474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245474 Ave neighs/atom = 122.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.95800271084, Press = -0.659994621216693 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8431.6085 -8431.6085 -8497.1894 -8497.1894 253.80479 253.80479 23472.14 23472.14 -740.03661 -740.03661 71000 -8432.2299 -8432.2299 -8497.8801 -8497.8801 254.073 254.073 23448.227 23448.227 710.37622 710.37622 Loop time of 231.534 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.315 hours/ns, 4.319 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 | 230.98 | 230.98 | 230.98 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 0.04 Output | 0.00016562 | 0.00016562 | 0.00016562 | 0.0 | 0.00 Modify | 0.38795 | 0.38795 | 0.38795 | 0.0 | 0.17 Other | | 0.06095 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 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: 245172 ave 245172 max 245172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245172 Ave neighs/atom = 122.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.987415511269, Press = -0.98062360864373 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8432.2299 -8432.2299 -8497.8801 -8497.8801 254.073 254.073 23448.227 23448.227 710.37622 710.37622 72000 -8434.3149 -8434.3149 -8497.9683 -8497.9683 246.34513 246.34513 23489.726 23489.726 -2563.8413 -2563.8413 Loop time of 234.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.188 hours/ns, 4.261 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 | 234.11 | 234.11 | 234.11 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 0.04 Output | 0.00016503 | 0.00016503 | 0.00016503 | 0.0 | 0.00 Modify | 0.40003 | 0.40003 | 0.40003 | 0.0 | 0.17 Other | | 0.06215 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 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: 245708 ave 245708 max 245708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245708 Ave neighs/atom = 122.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.97280054563, Press = -0.909007262603782 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build/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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8393.4535 -8393.4535 -8476.9948 -8476.9948 323.31336 323.31336 23577.819 23577.819 -2542.6691 -2542.6691 73000 -8388.6656 -8388.6656 -8476.3499 -8476.3499 339.34724 339.34724 23564.807 23564.807 -1177.0428 -1177.0428 Loop time of 232.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.445 hours/ns, 4.310 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 | 231.44 | 231.44 | 231.44 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10349 | 0.10349 | 0.10349 | 0.0 | 0.04 Output | 0.00025419 | 0.00025419 | 0.00025419 | 0.0 | 0.00 Modify | 0.39893 | 0.39893 | 0.39893 | 0.0 | 0.17 Other | | 0.06226 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 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: 243908 ave 243908 max 243908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243908 Ave neighs/atom = 121.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841397404335, Press = 1.58087447409481 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8388.6656 -8388.6656 -8476.3499 -8476.3499 339.34724 339.34724 23564.807 23564.807 -1177.0428 -1177.0428 74000 -8394.2845 -8394.2845 -8477.8278 -8477.8278 323.32111 323.32111 23509.316 23509.316 2793.2488 2793.2488 Loop time of 229.052 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.626 hours/ns, 4.366 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 | 228.49 | 228.49 | 228.49 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10264 | 0.10264 | 0.10264 | 0.0 | 0.04 Output | 0.00016558 | 0.00016558 | 0.00016558 | 0.0 | 0.00 Modify | 0.3936 | 0.3936 | 0.3936 | 0.0 | 0.17 Other | | 0.06287 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154 ave 4154 max 4154 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: 243902 ave 243902 max 243902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243902 Ave neighs/atom = 121.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.801845264603, Press = 1.80390752758909 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8394.2845 -8394.2845 -8477.8278 -8477.8278 323.32111 323.32111 23509.316 23509.316 2793.2488 2793.2488 75000 -8389.5542 -8389.5542 -8476.9885 -8476.9885 338.37994 338.37994 23494.233 23494.233 4161.309 4161.309 Loop time of 231.053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.181 hours/ns, 4.328 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 | 230.49 | 230.49 | 230.49 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.04 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.39515 | 0.39515 | 0.39515 | 0.0 | 0.17 Other | | 0.06245 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 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: 244858 ave 244858 max 244858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244858 Ave neighs/atom = 122.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.780783318426, Press = 0.186594947966369 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8389.5542 -8389.5542 -8476.9885 -8476.9885 338.37994 338.37994 23494.233 23494.233 4161.309 4161.309 76000 -8392.782 -8392.782 -8477.7495 -8477.7495 328.83313 328.83313 23545.924 23545.924 -96.731654 -96.731654 Loop time of 229.462 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.739 hours/ns, 4.358 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 | 228.91 | 228.91 | 228.91 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10256 | 0.10256 | 0.10256 | 0.0 | 0.04 Output | 0.00016958 | 0.00016958 | 0.00016958 | 0.0 | 0.00 Modify | 0.38863 | 0.38863 | 0.38863 | 0.0 | 0.17 Other | | 0.06182 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4156 ave 4156 max 4156 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: 245228 ave 245228 max 245228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245228 Ave neighs/atom = 122.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741249187635, Press = -0.13293099237416 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8392.782 -8392.782 -8477.7495 -8477.7495 328.83313 328.83313 23545.924 23545.924 -96.731654 -96.731654 77000 -8392.8603 -8392.8603 -8476.0522 -8476.0522 321.96125 321.96125 23564.073 23564.073 -1075.1725 -1075.1725 Loop time of 227.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.192 hours/ns, 4.396 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 | 226.94 | 226.94 | 226.94 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10214 | 0.10214 | 0.10214 | 0.0 | 0.04 Output | 0.00022467 | 0.00022467 | 0.00022467 | 0.0 | 0.00 Modify | 0.38812 | 0.38812 | 0.38812 | 0.0 | 0.17 Other | | 0.06154 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 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: 244202 ave 244202 max 244202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244202 Ave neighs/atom = 122.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.759419082151, Press = 0.74387006182985 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8392.8603 -8392.8603 -8476.0522 -8476.0522 321.96125 321.96125 23564.073 23564.073 -1075.1725 -1075.1725 78000 -8388.8622 -8388.8622 -8474.2045 -8474.2045 330.28347 330.28347 23568.117 23568.117 -480.6719 -480.6719 Loop time of 229.822 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.840 hours/ns, 4.351 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 | 229.27 | 229.27 | 229.27 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10214 | 0.10214 | 0.10214 | 0.0 | 0.04 Output | 0.00019852 | 0.00019852 | 0.00019852 | 0.0 | 0.00 Modify | 0.39136 | 0.39136 | 0.39136 | 0.0 | 0.17 Other | | 0.06193 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 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: 243900 ave 243900 max 243900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243900 Ave neighs/atom = 121.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752036465329, Press = 1.21885624597714 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8388.8622 -8388.8622 -8474.2045 -8474.2045 330.28347 330.28347 23568.117 23568.117 -480.6719 -480.6719 79000 -8392.4608 -8392.4608 -8476.9683 -8476.9683 327.05291 327.05291 23537.317 23537.317 800.06437 800.06437 Loop time of 230.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.137 hours/ns, 4.331 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 | 230.33 | 230.33 | 230.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 0.04 Output | 0.0001991 | 0.0001991 | 0.0001991 | 0.0 | 0.00 Modify | 0.39652 | 0.39652 | 0.39652 | 0.0 | 0.17 Other | | 0.06241 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 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: 243896 ave 243896 max 243896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243896 Ave neighs/atom = 121.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.705419877085, Press = 1.54042464043429 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8392.4608 -8392.4608 -8476.9683 -8476.9683 327.05291 327.05291 23537.317 23537.317 800.06437 800.06437 80000 -8388.7399 -8388.7399 -8475.1858 -8475.1858 334.55434 334.55434 23499.988 23499.988 3950.0598 3950.0598 Loop time of 229.714 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.809 hours/ns, 4.353 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 | 229.16 | 229.16 | 229.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 0.04 Output | 0.0001655 | 0.0001655 | 0.0001655 | 0.0 | 0.00 Modify | 0.39107 | 0.39107 | 0.39107 | 0.0 | 0.17 Other | | 0.06257 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4153 ave 4153 max 4153 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: 244464 ave 244464 max 244464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244464 Ave neighs/atom = 122.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.719052360212, Press = 0.916347530774861 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8388.7399 -8388.7399 -8475.1858 -8475.1858 334.55434 334.55434 23499.988 23499.988 3950.0598 3950.0598 81000 -8392.9546 -8392.9546 -8478.3687 -8478.3687 330.56148 330.56148 23526.817 23526.817 1306.8783 1306.8783 Loop time of 230.117 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.921 hours/ns, 4.346 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 | 229.56 | 229.56 | 229.56 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10292 | 0.10292 | 0.10292 | 0.0 | 0.04 Output | 0.00016456 | 0.00016456 | 0.00016456 | 0.0 | 0.00 Modify | 0.39253 | 0.39253 | 0.39253 | 0.0 | 0.17 Other | | 0.06237 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4176 ave 4176 max 4176 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: 244944 ave 244944 max 244944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244944 Ave neighs/atom = 122.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.705073469509, Press = -0.186223162124739 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8392.9546 -8392.9546 -8478.3687 -8478.3687 330.56148 330.56148 23526.817 23526.817 1306.8783 1306.8783 82000 -8384.7524 -8384.7524 -8474.5812 -8474.5812 347.64691 347.64691 23575.404 23575.404 -1029.4769 -1029.4769 Loop time of 229.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.761 hours/ns, 4.357 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 | 228.99 | 228.99 | 228.99 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10195 | 0.10195 | 0.10195 | 0.0 | 0.04 Output | 0.00016581 | 0.00016581 | 0.00016581 | 0.0 | 0.00 Modify | 0.38284 | 0.38284 | 0.38284 | 0.0 | 0.17 Other | | 0.06146 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4156 ave 4156 max 4156 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: 244738 ave 244738 max 244738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244738 Ave neighs/atom = 122.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73212313707, Press = 0.307860796528834 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8384.7524 -8384.7524 -8474.5812 -8474.5812 347.64691 347.64691 23575.404 23575.404 -1029.4769 -1029.4769 83000 -8392.2424 -8392.2424 -8476.6877 -8476.6877 326.81207 326.81207 23559.157 23559.157 -962.94123 -962.94123 Loop time of 228.367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.435 hours/ns, 4.379 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 | 227.82 | 227.82 | 227.82 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10185 | 0.10185 | 0.10185 | 0.0 | 0.04 Output | 0.00016585 | 0.00016585 | 0.00016585 | 0.0 | 0.00 Modify | 0.38657 | 0.38657 | 0.38657 | 0.0 | 0.17 Other | | 0.0621 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 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: 243728 ave 243728 max 243728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243728 Ave neighs/atom = 121.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760187348726, Press = 0.310722475156615 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8392.2424 -8392.2424 -8476.6877 -8476.6877 326.81207 326.81207 23559.157 23559.157 -962.94123 -962.94123 84000 -8389.9139 -8389.9139 -8474.5235 -8474.5235 327.44772 327.44772 23564.369 23564.369 -708.38908 -708.38908 Loop time of 226.679 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 62.966 hours/ns, 4.412 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 | 226.13 | 226.13 | 226.13 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10074 | 0.10074 | 0.10074 | 0.0 | 0.04 Output | 0.00016528 | 0.00016528 | 0.00016528 | 0.0 | 0.00 Modify | 0.3819 | 0.3819 | 0.3819 | 0.0 | 0.17 Other | | 0.06125 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 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: 244060 ave 244060 max 244060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244060 Ave neighs/atom = 122.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.790351350407, Press = 0.977765308378288 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8389.9139 -8389.9139 -8474.5235 -8474.5235 327.44772 327.44772 23564.369 23564.369 -708.38908 -708.38908 85000 -8388.9081 -8388.9081 -8476.3286 -8476.3286 338.3263 338.3263 23559.834 23559.834 -757.47738 -757.47738 Loop time of 226.361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.382 ns/day, 62.878 hours/ns, 4.418 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 | 225.81 | 225.81 | 225.81 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 0.04 Output | 0.00016615 | 0.00016615 | 0.00016615 | 0.0 | 0.00 Modify | 0.38462 | 0.38462 | 0.38462 | 0.0 | 0.17 Other | | 0.06148 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 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: 244216 ave 244216 max 244216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244216 Ave neighs/atom = 122.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782539889575, Press = 2.13938347439262 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8388.9081 -8388.9081 -8476.3286 -8476.3286 338.3263 338.3263 23559.834 23559.834 -757.47738 -757.47738 86000 -8393.5117 -8393.5117 -8477.246 -8477.246 324.06027 324.06027 23496.538 23496.538 3792.9151 3792.9151 Loop time of 227.586 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.218 hours/ns, 4.394 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 | 227.03 | 227.03 | 227.03 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10249 | 0.10249 | 0.10249 | 0.0 | 0.05 Output | 0.00016374 | 0.00016374 | 0.00016374 | 0.0 | 0.00 Modify | 0.38892 | 0.38892 | 0.38892 | 0.0 | 0.17 Other | | 0.06179 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154 ave 4154 max 4154 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: 244042 ave 244042 max 244042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244042 Ave neighs/atom = 122.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751286776948, Press = 1.17304889921533 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8393.5117 -8393.5117 -8477.246 -8477.246 324.06027 324.06027 23496.538 23496.538 3792.9151 3792.9151 87000 -8390.1768 -8390.1768 -8477.3334 -8477.3334 337.30502 337.30502 23541.057 23541.057 272.63154 272.63154 Loop time of 229.545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.762 hours/ns, 4.356 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 | 228.99 | 228.99 | 228.99 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10148 | 0.10148 | 0.10148 | 0.0 | 0.04 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.38858 | 0.38858 | 0.38858 | 0.0 | 0.17 Other | | 0.06179 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 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: 245058 ave 245058 max 245058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245058 Ave neighs/atom = 122.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776228430462, Press = 0.13577535561772 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8390.1768 -8390.1768 -8477.3334 -8477.3334 337.30502 337.30502 23541.057 23541.057 272.63154 272.63154 88000 -8389.3157 -8389.3157 -8476.4242 -8476.4242 337.11874 337.11874 23564.756 23564.756 -1224.5986 -1224.5986 Loop time of 229.743 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.817 hours/ns, 4.353 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 | 229.19 | 229.19 | 229.19 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10232 | 0.10232 | 0.10232 | 0.0 | 0.04 Output | 0.00016353 | 0.00016353 | 0.00016353 | 0.0 | 0.00 Modify | 0.388 | 0.388 | 0.388 | 0.0 | 0.17 Other | | 0.06158 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 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: 244470 ave 244470 max 244470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244470 Ave neighs/atom = 122.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.77403255913, Press = 0.358115867822935 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8389.3157 -8389.3157 -8476.4242 -8476.4242 337.11874 337.11874 23564.756 23564.756 -1224.5986 -1224.5986 89000 -8390.6553 -8390.6553 -8475.8275 -8475.8275 329.62517 329.62517 23556.124 23556.124 -307.97713 -307.97713 Loop time of 227.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.167 hours/ns, 4.398 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 | 226.85 | 226.85 | 226.85 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10122 | 0.10122 | 0.10122 | 0.0 | 0.04 Output | 0.00016545 | 0.00016545 | 0.00016545 | 0.0 | 0.00 Modify | 0.38689 | 0.38689 | 0.38689 | 0.0 | 0.17 Other | | 0.06104 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 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: 243894 ave 243894 max 243894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243894 Ave neighs/atom = 121.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784017403511, Press = 0.666318381170113 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8390.6553 -8390.6553 -8475.8275 -8475.8275 329.62517 329.62517 23556.124 23556.124 -307.97713 -307.97713 90000 -8393.8872 -8393.8872 -8478.1278 -8478.1278 326.01978 326.01978 23564.035 23564.035 -1498.7486 -1498.7486 Loop time of 230.413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.004 hours/ns, 4.340 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 | 229.86 | 229.86 | 229.86 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10134 | 0.10134 | 0.10134 | 0.0 | 0.04 Output | 0.0020999 | 0.0020999 | 0.0020999 | 0.0 | 0.00 Modify | 0.39 | 0.39 | 0.39 | 0.0 | 0.17 Other | | 0.06174 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 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: 244114 ave 244114 max 244114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244114 Ave neighs/atom = 122.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777465928061, Press = 0.604765601332029 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8393.8872 -8393.8872 -8478.1278 -8478.1278 326.01978 326.01978 23564.035 23564.035 -1498.7486 -1498.7486 91000 -8389.1032 -8389.1032 -8476.1572 -8476.1572 336.90769 336.90769 23556.992 23556.992 -516.9517 -516.9517 Loop time of 231.048 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.180 hours/ns, 4.328 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 | 230.49 | 230.49 | 230.49 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10372 | 0.10372 | 0.10372 | 0.0 | 0.04 Output | 0.00016825 | 0.00016825 | 0.00016825 | 0.0 | 0.00 Modify | 0.39391 | 0.39391 | 0.39391 | 0.0 | 0.17 Other | | 0.06244 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 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: 243810 ave 243810 max 243810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243810 Ave neighs/atom = 121.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.753660930557, Press = 1.20700111248296 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8389.1032 -8389.1032 -8476.1572 -8476.1572 336.90769 336.90769 23556.992 23556.992 -516.9517 -516.9517 92000 -8392.4104 -8392.4104 -8478.0331 -8478.0331 331.36884 331.36884 23508.78 23508.78 2662.0634 2662.0634 Loop time of 231.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.350 hours/ns, 4.317 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 | 231.09 | 231.09 | 231.09 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.04 Output | 0.00016368 | 0.00016368 | 0.00016368 | 0.0 | 0.00 Modify | 0.39844 | 0.39844 | 0.39844 | 0.0 | 0.17 Other | | 0.06295 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 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: 243964 ave 243964 max 243964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243964 Ave neighs/atom = 121.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76924078801, Press = 1.25967149869412 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8392.4104 -8392.4104 -8478.0331 -8478.0331 331.36884 331.36884 23508.78 23508.78 2662.0634 2662.0634 93000 -8389.0847 -8389.0847 -8475.2868 -8475.2868 333.61101 333.61101 23521.649 23521.649 2357.8299 2357.8299 Loop time of 229.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.800 hours/ns, 4.354 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 | 229.13 | 229.13 | 229.13 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 0.04 Output | 0.00022677 | 0.00022677 | 0.00022677 | 0.0 | 0.00 Modify | 0.38779 | 0.38779 | 0.38779 | 0.0 | 0.17 Other | | 0.06183 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 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: 244948 ave 244948 max 244948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244948 Ave neighs/atom = 122.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748868040842, Press = -0.116482909952393 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8389.0847 -8389.0847 -8475.2868 -8475.2868 333.61101 333.61101 23521.649 23521.649 2357.8299 2357.8299 94000 -8390.1642 -8390.1642 -8475.8671 -8475.8671 331.67902 331.67902 23560.767 23560.767 -814.83601 -814.83601 Loop time of 231.581 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.328 hours/ns, 4.318 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 | 231.02 | 231.02 | 231.02 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10217 | 0.10217 | 0.10217 | 0.0 | 0.04 Output | 0.00016335 | 0.00016335 | 0.00016335 | 0.0 | 0.00 Modify | 0.39271 | 0.39271 | 0.39271 | 0.0 | 0.17 Other | | 0.06265 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4157 ave 4157 max 4157 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: 244722 ave 244722 max 244722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244722 Ave neighs/atom = 122.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787194764497, Press = -0.325582716010406 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8390.1642 -8390.1642 -8475.8671 -8475.8671 331.67902 331.67902 23560.767 23560.767 -814.83601 -814.83601 95000 -8388.8769 -8388.8769 -8473.9285 -8473.9285 329.15833 329.15833 23562.289 23562.289 -417.36277 -417.36277 Loop time of 232.88 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.689 hours/ns, 4.294 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 | 232.31 | 232.31 | 232.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10471 | 0.10471 | 0.10471 | 0.0 | 0.04 Output | 0.00016288 | 0.00016288 | 0.00016288 | 0.0 | 0.00 Modify | 0.40173 | 0.40173 | 0.40173 | 0.0 | 0.17 Other | | 0.06274 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4156 ave 4156 max 4156 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: 243906 ave 243906 max 243906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243906 Ave neighs/atom = 121.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791116685486, Press = 0.364594984844507 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8388.8769 -8388.8769 -8473.9285 -8473.9285 329.15833 329.15833 23562.289 23562.289 -417.36277 -417.36277 96000 -8391.4925 -8391.4925 -8476.4017 -8476.4017 328.60762 328.60762 23546.697 23546.697 219.50467 219.50467 Loop time of 231.975 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.437 hours/ns, 4.311 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 | 231.41 | 231.41 | 231.41 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10333 | 0.10333 | 0.10333 | 0.0 | 0.04 Output | 0.00016541 | 0.00016541 | 0.00016541 | 0.0 | 0.00 Modify | 0.40209 | 0.40209 | 0.40209 | 0.0 | 0.17 Other | | 0.06279 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 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: 244166 ave 244166 max 244166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244166 Ave neighs/atom = 122.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.817262930643, Press = 0.315891725379612 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8391.4925 -8391.4925 -8476.4017 -8476.4017 328.60762 328.60762 23546.697 23546.697 219.50467 219.50467 97000 -8387.5537 -8387.5537 -8474.7651 -8474.7651 337.51743 337.51743 23553.584 23553.584 152.75958 152.75958 Loop time of 231.841 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.400 hours/ns, 4.313 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 | 231.28 | 231.28 | 231.28 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10374 | 0.10374 | 0.10374 | 0.0 | 0.04 Output | 0.0001633 | 0.0001633 | 0.0001633 | 0.0 | 0.00 Modify | 0.39702 | 0.39702 | 0.39702 | 0.0 | 0.17 Other | | 0.06225 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4160 ave 4160 max 4160 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: 244324 ave 244324 max 244324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244324 Ave neighs/atom = 122.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840524286939, Press = 0.472967794198306 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8387.5537 -8387.5537 -8474.7651 -8474.7651 337.51743 337.51743 23553.584 23553.584 152.75958 152.75958 98000 -8393.8634 -8393.8634 -8476.8793 -8476.8793 321.28039 321.28039 23551.884 23551.884 -712.82914 -712.82914 Loop time of 229.669 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.797 hours/ns, 4.354 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 | 229.11 | 229.11 | 229.11 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10233 | 0.10233 | 0.10233 | 0.0 | 0.04 Output | 0.00016333 | 0.00016333 | 0.00016333 | 0.0 | 0.00 Modify | 0.39323 | 0.39323 | 0.39323 | 0.0 | 0.17 Other | | 0.0624 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 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: 244088 ave 244088 max 244088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244088 Ave neighs/atom = 122.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827071647218, Press = 0.627719800747636 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8393.8634 -8393.8634 -8476.8793 -8476.8793 321.28039 321.28039 23551.884 23551.884 -712.82914 -712.82914 99000 -8388.4042 -8388.4042 -8473.4671 -8473.4671 329.20249 329.20249 23566.694 23566.694 -437.69945 -437.69945 Loop time of 227.459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.183 hours/ns, 4.396 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 | 226.91 | 226.91 | 226.91 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099726 | 0.099726 | 0.099726 | 0.0 | 0.04 Output | 0.00016466 | 0.00016466 | 0.00016466 | 0.0 | 0.00 Modify | 0.38677 | 0.38677 | 0.38677 | 0.0 | 0.17 Other | | 0.06107 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 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: 244244 ave 244244 max 244244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244244 Ave neighs/atom = 122.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819188304913, Press = 0.950992221499535 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8388.4042 -8388.4042 -8473.4671 -8473.4671 329.20249 329.20249 23566.694 23566.694 -437.69945 -437.69945 100000 -8390.4463 -8390.4463 -8476.007 -8476.007 331.12902 331.12902 23530.228 23530.228 1532.319 1532.319 Loop time of 230.468 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.019 hours/ns, 4.339 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 | 229.91 | 229.91 | 229.91 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10215 | 0.10215 | 0.10215 | 0.0 | 0.04 Output | 0.00016339 | 0.00016339 | 0.00016339 | 0.0 | 0.00 Modify | 0.39603 | 0.39603 | 0.39603 | 0.0 | 0.17 Other | | 0.06176 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 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: 243938 ave 243938 max 243938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243938 Ave neighs/atom = 121.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799908911015, Press = 1.20462935950271 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8390.4463 -8390.4463 -8476.007 -8476.007 331.12902 331.12902 23530.228 23530.228 1532.319 1532.319 101000 -8390.9568 -8390.9568 -8477.7253 -8477.7253 335.80332 335.80332 23504.898 23504.898 3274.8632 3274.8632 Loop time of 226.297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.382 ns/day, 62.860 hours/ns, 4.419 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 | 225.75 | 225.75 | 225.75 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099548 | 0.099548 | 0.099548 | 0.0 | 0.04 Output | 0.00016446 | 0.00016446 | 0.00016446 | 0.0 | 0.00 Modify | 0.38286 | 0.38286 | 0.38286 | 0.0 | 0.17 Other | | 0.06131 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 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: 244614 ave 244614 max 244614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244614 Ave neighs/atom = 122.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810141252288, Press = 0.506757191765715 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8390.9568 -8390.9568 -8477.7253 -8477.7253 335.80332 335.80332 23504.898 23504.898 3274.8632 3274.8632 102000 -8390.4462 -8390.4462 -8476.5505 -8476.5505 333.23265 333.23265 23538.226 23538.226 728.07434 728.07434 Loop time of 229.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.632 hours/ns, 4.365 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 | 228.53 | 228.53 | 228.53 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 0.04 Output | 0.00016244 | 0.00016244 | 0.00016244 | 0.0 | 0.00 Modify | 0.3871 | 0.3871 | 0.3871 | 0.0 | 0.17 Other | | 0.06141 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 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: 244976 ave 244976 max 244976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244976 Ave neighs/atom = 122.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807042893335, Press = -0.533589167853045 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8390.4462 -8390.4462 -8476.5505 -8476.5505 333.23265 333.23265 23538.226 23538.226 728.07434 728.07434 103000 -8389.39 -8389.39 -8475.7978 -8475.7978 334.40727 334.40727 23577.875 23577.875 -2171.853 -2171.853 Loop time of 228.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.533 hours/ns, 4.372 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 | 228.17 | 228.17 | 228.17 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10048 | 0.10048 | 0.10048 | 0.0 | 0.04 Output | 0.0002067 | 0.0002067 | 0.0002067 | 0.0 | 0.00 Modify | 0.38922 | 0.38922 | 0.38922 | 0.0 | 0.17 Other | | 0.0612 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155 ave 4155 max 4155 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: 244464 ave 244464 max 244464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244464 Ave neighs/atom = 122.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820852215272, Press = 0.157902565389313 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8389.39 -8389.39 -8475.7978 -8475.7978 334.40727 334.40727 23577.875 23577.875 -2171.853 -2171.853 104000 -8392.1055 -8392.1055 -8475.1858 -8475.1858 321.5292 321.5292 23548.805 23548.805 170.61131 170.61131 Loop time of 231.395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.276 hours/ns, 4.322 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 | 230.83 | 230.83 | 230.83 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10239 | 0.10239 | 0.10239 | 0.0 | 0.04 Output | 0.00016542 | 0.00016542 | 0.00016542 | 0.0 | 0.00 Modify | 0.39782 | 0.39782 | 0.39782 | 0.0 | 0.17 Other | | 0.06275 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155 ave 4155 max 4155 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: 243800 ave 243800 max 243800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243800 Ave neighs/atom = 121.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83206098637, Press = 0.765595550119462 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8392.1055 -8392.1055 -8475.1858 -8475.1858 321.5292 321.5292 23548.805 23548.805 170.61131 170.61131 105000 -8386.734 -8386.734 -8474.6725 -8474.6725 340.3312 340.3312 23548.774 23548.774 487.58974 487.58974 Loop time of 229.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.782 hours/ns, 4.355 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 | 229.06 | 229.06 | 229.06 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10148 | 0.10148 | 0.10148 | 0.0 | 0.04 Output | 0.00022482 | 0.00022482 | 0.00022482 | 0.0 | 0.00 Modify | 0.38988 | 0.38988 | 0.38988 | 0.0 | 0.17 Other | | 0.06137 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 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: 244194 ave 244194 max 244194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244194 Ave neighs/atom = 122.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851844114755, Press = 0.560143494563141 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8386.734 -8386.734 -8474.6725 -8474.6725 340.3312 340.3312 23548.774 23548.774 487.58974 487.58974 106000 -8388.802 -8388.802 -8476.5176 -8476.5176 339.46837 339.46837 23542.167 23542.167 605.47916 605.47916 Loop time of 230.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.936 hours/ns, 4.345 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 | 229.62 | 229.62 | 229.62 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10149 | 0.10149 | 0.10149 | 0.0 | 0.04 Output | 0.00016436 | 0.00016436 | 0.00016436 | 0.0 | 0.00 Modify | 0.389 | 0.389 | 0.389 | 0.0 | 0.17 Other | | 0.0616 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 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: 244246 ave 244246 max 244246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244246 Ave neighs/atom = 122.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845628717366, Press = 0.396902937128151 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8388.802 -8388.802 -8476.5176 -8476.5176 339.46837 339.46837 23542.167 23542.167 605.47916 605.47916 107000 -8390.4582 -8390.4582 -8477.5751 -8477.5751 337.15168 337.15168 23562.403 23562.403 -1285.8325 -1285.8325 Loop time of 228.504 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.473 hours/ns, 4.376 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 | 227.95 | 227.95 | 227.95 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10131 | 0.10131 | 0.10131 | 0.0 | 0.04 Output | 0.0001639 | 0.0001639 | 0.0001639 | 0.0 | 0.00 Modify | 0.39086 | 0.39086 | 0.39086 | 0.0 | 0.17 Other | | 0.0617 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 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: 244364 ave 244364 max 244364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244364 Ave neighs/atom = 122.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828196342866, Press = -0.149123804073988 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8390.4582 -8390.4582 -8477.5751 -8477.5751 337.15168 337.15168 23562.403 23562.403 -1285.8325 -1285.8325 108000 -8391.4315 -8391.4315 -8476.3309 -8476.3309 328.56957 328.56957 23568.563 23568.563 -1576.9067 -1576.9067 Loop time of 233.905 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 64.973 hours/ns, 4.275 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 | 233.34 | 233.34 | 233.34 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.04 Output | 0.000165 | 0.000165 | 0.000165 | 0.0 | 0.00 Modify | 0.40023 | 0.40023 | 0.40023 | 0.0 | 0.17 Other | | 0.06202 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 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: 243882 ave 243882 max 243882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243882 Ave neighs/atom = 121.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.797859668328, Press = 0.753182243854221 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8391.4315 -8391.4315 -8476.3309 -8476.3309 328.56957 328.56957 23568.563 23568.563 -1576.9067 -1576.9067 109000 -8390.8363 -8390.8363 -8478.956 -8478.956 341.03211 341.03211 23526.494 23526.494 1137.6369 1137.6369 Loop time of 230.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.962 hours/ns, 4.343 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 | 229.7 | 229.7 | 229.7 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1024 | 0.1024 | 0.1024 | 0.0 | 0.04 Output | 0.00016324 | 0.00016324 | 0.00016324 | 0.0 | 0.00 Modify | 0.39683 | 0.39683 | 0.39683 | 0.0 | 0.17 Other | | 0.06285 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 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: 243948 ave 243948 max 243948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243948 Ave neighs/atom = 121.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791253075451, Press = 1.1269040471565 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8390.8363 -8390.8363 -8478.956 -8478.956 341.03211 341.03211 23526.494 23526.494 1137.6369 1137.6369 110000 -8386.6208 -8386.6208 -8476.0955 -8476.0955 346.276 346.276 23508.962 23508.962 3597.8559 3597.8559 Loop time of 227.522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.200 hours/ns, 4.395 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 | 226.97 | 226.97 | 226.97 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10106 | 0.10106 | 0.10106 | 0.0 | 0.04 Output | 0.00016335 | 0.00016335 | 0.00016335 | 0.0 | 0.00 Modify | 0.38648 | 0.38648 | 0.38648 | 0.0 | 0.17 Other | | 0.06096 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 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: 244522 ave 244522 max 244522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244522 Ave neighs/atom = 122.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791296389462, Press = 0.504356176435128 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8386.6208 -8386.6208 -8476.0955 -8476.0955 346.276 346.276 23508.962 23508.962 3597.8559 3597.8559 111000 -8392.3889 -8392.3889 -8478.3995 -8478.3995 332.86968 332.86968 23536.241 23536.241 457.28063 457.28063 Loop time of 231.435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.287 hours/ns, 4.321 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 | 230.88 | 230.88 | 230.88 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 0.04 Output | 0.00016533 | 0.00016533 | 0.00016533 | 0.0 | 0.00 Modify | 0.39519 | 0.39519 | 0.39519 | 0.0 | 0.17 Other | | 0.06173 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 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: 244910 ave 244910 max 244910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244910 Ave neighs/atom = 122.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798287629537, Press = -0.076639715408157 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8392.3889 -8392.3889 -8478.3995 -8478.3995 332.86968 332.86968 23536.241 23536.241 457.28063 457.28063 112000 -8391.0222 -8391.0222 -8477.4458 -8477.4458 334.46816 334.46816 23556.464 23556.464 -909.47064 -909.47064 Loop time of 230.602 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.056 hours/ns, 4.336 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 | 230.05 | 230.05 | 230.05 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10189 | 0.10189 | 0.10189 | 0.0 | 0.04 Output | 0.00016649 | 0.00016649 | 0.00016649 | 0.0 | 0.00 Modify | 0.39244 | 0.39244 | 0.39244 | 0.0 | 0.17 Other | | 0.06182 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 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: 244436 ave 244436 max 244436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244436 Ave neighs/atom = 122.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793842867059, Press = 0.116395659464654 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8391.0222 -8391.0222 -8477.4458 -8477.4458 334.46816 334.46816 23556.464 23556.464 -909.47064 -909.47064 113000 -8392.5965 -8392.5965 -8477.8839 -8477.8839 330.07125 330.07125 23562.066 23562.066 -1076.2054 -1076.2054 Loop time of 230.838 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.122 hours/ns, 4.332 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 | 230.28 | 230.28 | 230.28 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10135 | 0.10135 | 0.10135 | 0.0 | 0.04 Output | 0.00020596 | 0.00020596 | 0.00020596 | 0.0 | 0.00 Modify | 0.39452 | 0.39452 | 0.39452 | 0.0 | 0.17 Other | | 0.06159 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 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: 244172 ave 244172 max 244172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244172 Ave neighs/atom = 122.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760419695037, Press = 0.43706535630865 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8392.5965 -8392.5965 -8477.8839 -8477.8839 330.07125 330.07125 23562.066 23562.066 -1076.2054 -1076.2054 114000 -8387.5932 -8387.5932 -8474.1983 -8474.1983 335.17094 335.17094 23570.129 23570.129 -1030.2471 -1030.2471 Loop time of 231.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.419 hours/ns, 4.312 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 | 231.34 | 231.34 | 231.34 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 0.04 Output | 0.00016328 | 0.00016328 | 0.00016328 | 0.0 | 0.00 Modify | 0.40254 | 0.40254 | 0.40254 | 0.0 | 0.17 Other | | 0.06223 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 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: 243794 ave 243794 max 243794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243794 Ave neighs/atom = 121.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765527900361, Press = 0.729159669765293 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8387.5932 -8387.5932 -8474.1983 -8474.1983 335.17094 335.17094 23570.129 23570.129 -1030.2471 -1030.2471 115000 -8391.1432 -8391.1432 -8475.3472 -8475.3472 325.87797 325.87797 23507.718 23507.718 3357.5458 3357.5458 Loop time of 231.642 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.345 hours/ns, 4.317 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 | 231.08 | 231.08 | 231.08 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 0.04 Output | 0.00016433 | 0.00016433 | 0.00016433 | 0.0 | 0.00 Modify | 0.39826 | 0.39826 | 0.39826 | 0.0 | 0.17 Other | | 0.06156 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 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: 243872 ave 243872 max 243872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243872 Ave neighs/atom = 121.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757652235193, Press = 1.53975538892822 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8391.1432 -8391.1432 -8475.3472 -8475.3472 325.87797 325.87797 23507.718 23507.718 3357.5458 3357.5458 116000 -8390.7405 -8390.7405 -8476.8884 -8476.8884 333.40149 333.40149 23498.746 23498.746 3970.4088 3970.4088 Loop time of 228.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.574 hours/ns, 4.369 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 | 228.31 | 228.31 | 228.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 0.04 Output | 0.00016659 | 0.00016659 | 0.00016659 | 0.0 | 0.00 Modify | 0.39153 | 0.39153 | 0.39153 | 0.0 | 0.17 Other | | 0.06162 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 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: 244854 ave 244854 max 244854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244854 Ave neighs/atom = 122.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754449466257, Press = 0.273622212900033 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8390.7405 -8390.7405 -8476.8884 -8476.8884 333.40149 333.40149 23498.746 23498.746 3970.4088 3970.4088 117000 -8391.0158 -8391.0158 -8477.0397 -8477.0397 332.92129 332.92129 23543.576 23543.576 384.20966 384.20966 Loop time of 225.364 on 1 procs for 1000 steps with 2000 atoms Performance: 0.383 ns/day, 62.601 hours/ns, 4.437 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 | 224.82 | 224.82 | 224.82 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10023 | 0.10023 | 0.10023 | 0.0 | 0.04 Output | 0.00016646 | 0.00016646 | 0.00016646 | 0.0 | 0.00 Modify | 0.37948 | 0.37948 | 0.37948 | 0.0 | 0.17 Other | | 0.06113 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 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: 244986 ave 244986 max 244986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244986 Ave neighs/atom = 122.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.72980119932, Press = -0.0399959615169781 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8391.0158 -8391.0158 -8477.0397 -8477.0397 332.92129 332.92129 23543.576 23543.576 384.20966 384.20966 118000 -8390.3973 -8390.3973 -8477.292 -8477.292 336.29147 336.29147 23586.451 23586.451 -2774.5421 -2774.5421 Loop time of 231.528 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.313 hours/ns, 4.319 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 | 230.97 | 230.97 | 230.97 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 0.04 Output | 0.00020028 | 0.00020028 | 0.00020028 | 0.0 | 0.00 Modify | 0.39655 | 0.39655 | 0.39655 | 0.0 | 0.17 Other | | 0.06178 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 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: 244276 ave 244276 max 244276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244276 Ave neighs/atom = 122.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733009126273, Press = 0.315348730643696 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8390.3973 -8390.3973 -8477.292 -8477.292 336.29147 336.29147 23586.451 23586.451 -2774.5421 -2774.5421 119000 -8388.8035 -8388.8035 -8474.3936 -8474.3936 331.24235 331.24235 23578.919 23578.919 -1764.0095 -1764.0095 Loop time of 231.692 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.359 hours/ns, 4.316 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 | 231.13 | 231.13 | 231.13 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10309 | 0.10309 | 0.10309 | 0.0 | 0.04 Output | 0.0001655 | 0.0001655 | 0.0001655 | 0.0 | 0.00 Modify | 0.39989 | 0.39989 | 0.39989 | 0.0 | 0.17 Other | | 0.06207 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 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: 243532 ave 243532 max 243532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243532 Ave neighs/atom = 121.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725681515069, Press = 0.957283868223903 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8388.8035 -8388.8035 -8474.3936 -8474.3936 331.24235 331.24235 23578.919 23578.919 -1764.0095 -1764.0095 120000 -8390.2408 -8390.2408 -8476.6471 -8476.6471 334.40161 334.40161 23555.387 23555.387 -669.29792 -669.29792 Loop time of 231.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.426 hours/ns, 4.312 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 | 231.37 | 231.37 | 231.37 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 0.04 Output | 0.00022193 | 0.00022193 | 0.00022193 | 0.0 | 0.00 Modify | 0.39727 | 0.39727 | 0.39727 | 0.0 | 0.17 Other | | 0.06183 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 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: 243772 ave 243772 max 243772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243772 Ave neighs/atom = 121.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.70910228347, Press = 0.932803899281917 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8390.2408 -8390.2408 -8476.6471 -8476.6471 334.40161 334.40161 23555.387 23555.387 -669.29792 -669.29792 121000 -8387.0967 -8387.0967 -8475.6328 -8475.6328 342.64378 342.64378 23551.004 23551.004 -10.112423 -10.112423 Loop time of 231.305 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.252 hours/ns, 4.323 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 | 230.74 | 230.74 | 230.74 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10307 | 0.10307 | 0.10307 | 0.0 | 0.04 Output | 0.00016606 | 0.00016606 | 0.00016606 | 0.0 | 0.00 Modify | 0.39863 | 0.39863 | 0.39863 | 0.0 | 0.17 Other | | 0.06218 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 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: 244142 ave 244142 max 244142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244142 Ave neighs/atom = 122.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.704413359848, Press = 0.435160669093838 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8387.0967 -8387.0967 -8475.6328 -8475.6328 342.64378 342.64378 23551.004 23551.004 -10.112423 -10.112423 122000 -8390.7999 -8390.7999 -8476.9478 -8476.9478 333.40144 333.40144 23539.174 23539.174 758.01013 758.01013 Loop time of 230.59 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.053 hours/ns, 4.337 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 | 230.03 | 230.03 | 230.03 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10232 | 0.10232 | 0.10232 | 0.0 | 0.04 Output | 0.00016635 | 0.00016635 | 0.00016635 | 0.0 | 0.00 Modify | 0.39559 | 0.39559 | 0.39559 | 0.0 | 0.17 Other | | 0.06205 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 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: 244296 ave 244296 max 244296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244296 Ave neighs/atom = 122.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713215392808, Press = 0.353607696951368 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8390.7999 -8390.7999 -8476.9478 -8476.9478 333.40144 333.40144 23539.174 23539.174 758.01013 758.01013 123000 -8389.8283 -8389.8283 -8473.5147 -8473.5147 323.87473 323.87473 23542.141 23542.141 1165.4343 1165.4343 Loop time of 232.126 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.479 hours/ns, 4.308 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 | 231.56 | 231.56 | 231.56 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10211 | 0.10211 | 0.10211 | 0.0 | 0.04 Output | 0.00016493 | 0.00016493 | 0.00016493 | 0.0 | 0.00 Modify | 0.40234 | 0.40234 | 0.40234 | 0.0 | 0.17 Other | | 0.06242 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 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: 244378 ave 244378 max 244378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244378 Ave neighs/atom = 122.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743577267383, Press = 0.388135033758864 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8389.8283 -8389.8283 -8473.5147 -8473.5147 323.87473 323.87473 23542.141 23542.141 1165.4343 1165.4343 124000 -8390.8921 -8390.8921 -8476.6688 -8476.6688 331.96494 331.96494 23569.474 23569.474 -1705.1695 -1705.1695 Loop time of 228.692 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.525 hours/ns, 4.373 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 | 228.14 | 228.14 | 228.14 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10138 | 0.10138 | 0.10138 | 0.0 | 0.04 Output | 0.00016456 | 0.00016456 | 0.00016456 | 0.0 | 0.00 Modify | 0.38881 | 0.38881 | 0.38881 | 0.0 | 0.17 Other | | 0.06158 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 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: 244452 ave 244452 max 244452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244452 Ave neighs/atom = 122.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.759683156669, Press = 0.190793930728814 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8390.8921 -8390.8921 -8476.6688 -8476.6688 331.96494 331.96494 23569.474 23569.474 -1705.1695 -1705.1695 125000 -8393.4159 -8393.4159 -8478.1818 -8478.1818 328.05288 328.05288 23575.515 23575.515 -2340.8909 -2340.8909 Loop time of 227.923 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.312 hours/ns, 4.387 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 | 227.37 | 227.37 | 227.37 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10147 | 0.10147 | 0.10147 | 0.0 | 0.04 Output | 0.00016471 | 0.00016471 | 0.00016471 | 0.0 | 0.00 Modify | 0.38995 | 0.38995 | 0.38995 | 0.0 | 0.17 Other | | 0.06128 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 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: 243944 ave 243944 max 243944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243944 Ave neighs/atom = 121.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.768565073473, Press = 0.815478556855453 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8393.4159 -8393.4159 -8478.1818 -8478.1818 328.05288 328.05288 23575.515 23575.515 -2340.8909 -2340.8909 126000 -8390.2594 -8390.2594 -8476.7698 -8476.7698 334.80425 334.80425 23543.136 23543.136 313.09565 313.09565 Loop time of 230.017 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.894 hours/ns, 4.348 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 | 229.46 | 229.46 | 229.46 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10163 | 0.10163 | 0.10163 | 0.0 | 0.04 Output | 0.00016505 | 0.00016505 | 0.00016505 | 0.0 | 0.00 Modify | 0.39573 | 0.39573 | 0.39573 | 0.0 | 0.17 Other | | 0.06277 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 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: 243626 ave 243626 max 243626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243626 Ave neighs/atom = 121.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764222905438, Press = 1.25051667714752 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8390.2594 -8390.2594 -8476.7698 -8476.7698 334.80425 334.80425 23543.136 23543.136 313.09565 313.09565 127000 -8390.9539 -8390.9539 -8476.3364 -8476.3364 330.43944 330.43944 23525.679 23525.679 1663.8124 1663.8124 Loop time of 227.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.083 hours/ns, 4.403 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 | 226.55 | 226.55 | 226.55 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 0.04 Output | 0.00016298 | 0.00016298 | 0.00016298 | 0.0 | 0.00 Modify | 0.38628 | 0.38628 | 0.38628 | 0.0 | 0.17 Other | | 0.06115 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 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: 244264 ave 244264 max 244264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244264 Ave neighs/atom = 122.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739960110012, Press = 0.556035493139712 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8390.9539 -8390.9539 -8476.3364 -8476.3364 330.43944 330.43944 23525.679 23525.679 1663.8124 1663.8124 128000 -8392.7957 -8392.7957 -8479.6081 -8479.6081 335.97265 335.97265 23542.3 23542.3 -486.49203 -486.49203 Loop time of 231.204 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.223 hours/ns, 4.325 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 | 230.64 | 230.64 | 230.64 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10317 | 0.10317 | 0.10317 | 0.0 | 0.04 Output | 0.00055683 | 0.00055683 | 0.00055683 | 0.0 | 0.00 Modify | 0.40004 | 0.40004 | 0.40004 | 0.0 | 0.17 Other | | 0.06228 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4164 ave 4164 max 4164 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: 244566 ave 244566 max 244566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244566 Ave neighs/atom = 122.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743652674491, Press = 0.193103898840032 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8392.7957 -8392.7957 -8479.6081 -8479.6081 335.97265 335.97265 23542.3 23542.3 -486.49203 -486.49203 129000 -8387.726 -8387.726 -8473.5335 -8473.5335 332.08389 332.08389 23555.552 23555.552 249.10153 249.10153 Loop time of 231.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.310 hours/ns, 4.319 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 | 230.95 | 230.95 | 230.95 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10231 | 0.10231 | 0.10231 | 0.0 | 0.04 Output | 0.0001663 | 0.0001663 | 0.0001663 | 0.0 | 0.00 Modify | 0.40024 | 0.40024 | 0.40024 | 0.0 | 0.17 Other | | 0.06261 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 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: 244326 ave 244326 max 244326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244326 Ave neighs/atom = 122.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743225667381, Press = 0.593886983901225 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8387.726 -8387.726 -8473.5335 -8473.5335 332.08389 332.08389 23555.552 23555.552 249.10153 249.10153 130000 -8391.2488 -8391.2488 -8478.9689 -8478.9689 339.48601 339.48601 23515.756 23515.756 2005.6573 2005.6573 Loop time of 230.485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.024 hours/ns, 4.339 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 | 229.92 | 229.92 | 229.92 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10186 | 0.10186 | 0.10186 | 0.0 | 0.04 Output | 0.00016595 | 0.00016595 | 0.00016595 | 0.0 | 0.00 Modify | 0.39596 | 0.39596 | 0.39596 | 0.0 | 0.17 Other | | 0.0624 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 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: 244216 ave 244216 max 244216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244216 Ave neighs/atom = 122.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747444907527, Press = 1.21436666625257 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8391.2488 -8391.2488 -8478.9689 -8478.9689 339.48601 339.48601 23515.756 23515.756 2005.6573 2005.6573 131000 -8391.885 -8391.885 -8478.8757 -8478.8757 336.66285 336.66285 23504.289 23504.289 2963.4694 2963.4694 Loop time of 231.185 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.218 hours/ns, 4.326 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 | 230.63 | 230.63 | 230.63 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10245 | 0.10245 | 0.10245 | 0.0 | 0.04 Output | 0.00016439 | 0.00016439 | 0.00016439 | 0.0 | 0.00 Modify | 0.39 | 0.39 | 0.39 | 0.0 | 0.17 Other | | 0.06144 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155 ave 4155 max 4155 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: 244752 ave 244752 max 244752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244752 Ave neighs/atom = 122.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755787687181, Press = 0.288390241028045 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8391.885 -8391.885 -8478.8757 -8478.8757 336.66285 336.66285 23504.289 23504.289 2963.4694 2963.4694 132000 -8388.5893 -8388.5893 -8475.6745 -8475.6745 337.02892 337.02892 23551.888 23551.888 167.03433 167.03433 Loop time of 230.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.983 hours/ns, 4.341 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 | 229.78 | 229.78 | 229.78 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 0.04 Output | 0.00016317 | 0.00016317 | 0.00016317 | 0.0 | 0.00 Modify | 0.39459 | 0.39459 | 0.39459 | 0.0 | 0.17 Other | | 0.06174 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148 ave 4148 max 4148 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: 244924 ave 244924 max 244924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244924 Ave neighs/atom = 122.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742956855658, Press = 0.119993878461305 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8388.5893 -8388.5893 -8475.6745 -8475.6745 337.02892 337.02892 23551.888 23551.888 167.03433 167.03433 133000 -8392.2317 -8392.2317 -8476.8166 -8476.8166 327.35247 327.35247 23547.687 23547.687 -54.599238 -54.599238 Loop time of 229.273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.687 hours/ns, 4.362 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 | 228.72 | 228.72 | 228.72 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 0.04 Output | 0.00016585 | 0.00016585 | 0.00016585 | 0.0 | 0.00 Modify | 0.39078 | 0.39078 | 0.39078 | 0.0 | 0.17 Other | | 0.06192 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 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: 244100 ave 244100 max 244100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244100 Ave neighs/atom = 122.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76035009493, Press = 0.147215194889585 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8392.2317 -8392.2317 -8476.8166 -8476.8166 327.35247 327.35247 23547.687 23547.687 -54.599238 -54.599238 134000 -8388.4805 -8388.4805 -8474.8566 -8474.8566 334.28459 334.28459 23573.894 23573.894 -1426.0997 -1426.0997 Loop time of 230.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.163 hours/ns, 4.329 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 | 230.43 | 230.43 | 230.43 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10219 | 0.10219 | 0.10219 | 0.0 | 0.04 Output | 0.00017608 | 0.00017608 | 0.00017608 | 0.0 | 0.00 Modify | 0.39576 | 0.39576 | 0.39576 | 0.0 | 0.17 Other | | 0.06185 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 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: 244136 ave 244136 max 244136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244136 Ave neighs/atom = 122.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763938057726, Press = 0.62333103412263 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8388.4805 -8388.4805 -8474.8566 -8474.8566 334.28459 334.28459 23573.894 23573.894 -1426.0997 -1426.0997 135000 -8387.618 -8387.618 -8475.0665 -8475.0665 338.43478 338.43478 23544.482 23544.482 465.39079 465.39079 Loop time of 231.768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.380 hours/ns, 4.315 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 | 231.21 | 231.21 | 231.21 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1023 | 0.1023 | 0.1023 | 0.0 | 0.04 Output | 0.00016347 | 0.00016347 | 0.00016347 | 0.0 | 0.00 Modify | 0.39692 | 0.39692 | 0.39692 | 0.0 | 0.17 Other | | 0.06192 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 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: 243790 ave 243790 max 243790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243790 Ave neighs/atom = 121.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770114493922, Press = 1.08248493117094 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8387.618 -8387.618 -8475.0665 -8475.0665 338.43478 338.43478 23544.482 23544.482 465.39079 465.39079 136000 -8391.5873 -8391.5873 -8478.8492 -8478.8492 337.71245 337.71245 23493.213 23493.213 3349.4672 3349.4672 Loop time of 230.717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.088 hours/ns, 4.334 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 | 230.15 | 230.15 | 230.15 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10249 | 0.10249 | 0.10249 | 0.0 | 0.04 Output | 0.0001666 | 0.0001666 | 0.0001666 | 0.0 | 0.00 Modify | 0.40051 | 0.40051 | 0.40051 | 0.0 | 0.17 Other | | 0.06285 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 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: 244452 ave 244452 max 244452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244452 Ave neighs/atom = 122.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782447103341, Press = 0.780833170237353 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8391.5873 -8391.5873 -8478.8492 -8478.8492 337.71245 337.71245 23493.213 23493.213 3349.4672 3349.4672 137000 -8388.2522 -8388.2522 -8477.1099 -8477.1099 343.88859 343.88859 23540.887 23540.887 636.4315 636.4315 Loop time of 232.497 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.582 hours/ns, 4.301 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 | 231.92 | 231.92 | 231.92 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10328 | 0.10328 | 0.10328 | 0.0 | 0.04 Output | 0.00016186 | 0.00016186 | 0.00016186 | 0.0 | 0.00 Modify | 0.40778 | 0.40778 | 0.40778 | 0.0 | 0.18 Other | | 0.06299 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 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: 245202 ave 245202 max 245202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245202 Ave neighs/atom = 122.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813621187574, Press = 0.0969786048851379 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8388.2522 -8388.2522 -8477.1099 -8477.1099 343.88859 343.88859 23540.887 23540.887 636.4315 636.4315 138000 -8392.7702 -8392.7702 -8477.4927 -8477.4927 327.88481 327.88481 23536.127 23536.127 705.29647 705.29647 Loop time of 232.303 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.529 hours/ns, 4.305 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 | 231.74 | 231.74 | 231.74 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10242 | 0.10242 | 0.10242 | 0.0 | 0.04 Output | 0.00021222 | 0.00021222 | 0.00021222 | 0.0 | 0.00 Modify | 0.40075 | 0.40075 | 0.40075 | 0.0 | 0.17 Other | | 0.06236 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 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: 244188 ave 244188 max 244188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244188 Ave neighs/atom = 122.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815499343892, Press = 0.269432166181256 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8392.7702 -8392.7702 -8477.4927 -8477.4927 327.88481 327.88481 23536.127 23536.127 705.29647 705.29647 139000 -8390.4406 -8390.4406 -8473.6831 -8473.6831 322.15714 322.15714 23554.081 23554.081 243.04249 243.04249 Loop time of 232.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.472 hours/ns, 4.309 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 | 231.54 | 231.54 | 231.54 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10183 | 0.10183 | 0.10183 | 0.0 | 0.04 Output | 0.0002224 | 0.0002224 | 0.0002224 | 0.0 | 0.00 Modify | 0.39433 | 0.39433 | 0.39433 | 0.0 | 0.17 Other | | 0.06179 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 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: 244350 ave 244350 max 244350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244350 Ave neighs/atom = 122.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833333363175, Press = 0.236052527102122 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8390.4406 -8390.4406 -8473.6831 -8473.6831 322.15714 322.15714 23554.081 23554.081 243.04249 243.04249 140000 -8386.0225 -8386.0225 -8473.3889 -8473.3889 338.11684 338.11684 23560.561 23560.561 64.709963 64.709963 Loop time of 232.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.713 hours/ns, 4.292 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 | 232.4 | 232.4 | 232.4 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10302 | 0.10302 | 0.10302 | 0.0 | 0.04 Output | 0.00016377 | 0.00016377 | 0.00016377 | 0.0 | 0.00 Modify | 0.40255 | 0.40255 | 0.40255 | 0.0 | 0.17 Other | | 0.06263 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 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: 244220 ave 244220 max 244220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244220 Ave neighs/atom = 122.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847802591105, Press = 0.41263405980468 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8386.0225 -8386.0225 -8473.3889 -8473.3889 338.11684 338.11684 23560.561 23560.561 64.709963 64.709963 141000 -8391.1275 -8391.1275 -8476.0528 -8476.0528 328.66992 328.66992 23542.338 23542.338 605.79913 605.79913 Loop time of 233.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.947 hours/ns, 4.277 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 | 233.24 | 233.24 | 233.24 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10368 | 0.10368 | 0.10368 | 0.0 | 0.04 Output | 0.00020934 | 0.00020934 | 0.00020934 | 0.0 | 0.00 Modify | 0.40064 | 0.40064 | 0.40064 | 0.0 | 0.17 Other | | 0.06277 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 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: 244068 ave 244068 max 244068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244068 Ave neighs/atom = 122.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859084751896, Press = 0.663589368372459 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8391.1275 -8391.1275 -8476.0528 -8476.0528 328.66992 328.66992 23542.338 23542.338 605.79913 605.79913 142000 -8387.3229 -8387.3229 -8474.9756 -8474.9756 339.22496 339.22496 23517.55 23517.55 2815.8242 2815.8242 Loop time of 231.275 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.243 hours/ns, 4.324 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 | 230.72 | 230.72 | 230.72 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 0.04 Output | 0.00024851 | 0.00024851 | 0.00024851 | 0.0 | 0.00 Modify | 0.3909 | 0.3909 | 0.3909 | 0.0 | 0.17 Other | | 0.06218 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4164 ave 4164 max 4164 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: 244292 ave 244292 max 244292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244292 Ave neighs/atom = 122.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869371758644, Press = 0.319940780011852 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8387.3229 -8387.3229 -8474.9756 -8474.9756 339.22496 339.22496 23517.55 23517.55 2815.8242 2815.8242 143000 -8394.766 -8394.766 -8479.716 -8479.716 328.76548 328.76548 23537.518 23537.518 -105.2297 -105.2297 Loop time of 227.874 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.298 hours/ns, 4.388 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 | 227.33 | 227.33 | 227.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10037 | 0.10037 | 0.10037 | 0.0 | 0.04 Output | 0.00016553 | 0.00016553 | 0.00016553 | 0.0 | 0.00 Modify | 0.38039 | 0.38039 | 0.38039 | 0.0 | 0.17 Other | | 0.06089 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152 ave 4152 max 4152 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: 244686 ave 244686 max 244686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244686 Ave neighs/atom = 122.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85054143502, Press = -0.286996260545535 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8394.766 -8394.766 -8479.716 -8479.716 328.76548 328.76548 23537.518 23537.518 -105.2297 -105.2297 144000 -8390.8122 -8390.8122 -8475.2684 -8475.2684 326.85401 326.85401 23585.072 23585.072 -2604.289 -2604.289 Loop time of 231.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.408 hours/ns, 4.313 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 | 231.31 | 231.31 | 231.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10161 | 0.10161 | 0.10161 | 0.0 | 0.04 Output | 0.00020181 | 0.00020181 | 0.00020181 | 0.0 | 0.00 Modify | 0.39624 | 0.39624 | 0.39624 | 0.0 | 0.17 Other | | 0.06195 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 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: 244242 ave 244242 max 244242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244242 Ave neighs/atom = 122.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853649297494, Press = 0.105376240780838 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8390.8122 -8390.8122 -8475.2684 -8475.2684 326.85401 326.85401 23585.072 23585.072 -2604.289 -2604.289 145000 -8386.5447 -8386.5447 -8474.5664 -8474.5664 340.65299 340.65299 23579.728 23579.728 -1850.0638 -1850.0638 Loop time of 231.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.413 hours/ns, 4.312 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 | 231.33 | 231.33 | 231.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10135 | 0.10135 | 0.10135 | 0.0 | 0.04 Output | 0.0001647 | 0.0001647 | 0.0001647 | 0.0 | 0.00 Modify | 0.39704 | 0.39704 | 0.39704 | 0.0 | 0.17 Other | | 0.06185 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 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: 243664 ave 243664 max 243664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243664 Ave neighs/atom = 121.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862351055013, Press = 0.72349995588376 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8386.5447 -8386.5447 -8474.5664 -8474.5664 340.65299 340.65299 23579.728 23579.728 -1850.0638 -1850.0638 146000 -8391.5263 -8391.5263 -8476.9888 -8476.9888 330.74897 330.74897 23545.296 23545.296 150.59307 150.59307 Loop time of 230.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.081 hours/ns, 4.335 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 | 230.13 | 230.13 | 230.13 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10167 | 0.10167 | 0.10167 | 0.0 | 0.04 Output | 0.00016838 | 0.00016838 | 0.00016838 | 0.0 | 0.00 Modify | 0.39595 | 0.39595 | 0.39595 | 0.0 | 0.17 Other | | 0.06194 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 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: 243820 ave 243820 max 243820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243820 Ave neighs/atom = 121.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883755699859, Press = 0.506478635122526 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8391.5263 -8391.5263 -8476.9888 -8476.9888 330.74897 330.74897 23545.296 23545.296 150.59307 150.59307 147000 -8389.427 -8389.427 -8475.6863 -8475.6863 333.83224 333.83224 23556.223 23556.223 -331.66134 -331.66134 Loop time of 227.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.246 hours/ns, 4.392 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 | 227.14 | 227.14 | 227.14 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10022 | 0.10022 | 0.10022 | 0.0 | 0.04 Output | 0.00016315 | 0.00016315 | 0.00016315 | 0.0 | 0.00 Modify | 0.38413 | 0.38413 | 0.38413 | 0.0 | 0.17 Other | | 0.06113 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154 ave 4154 max 4154 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: 244070 ave 244070 max 244070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244070 Ave neighs/atom = 122.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890697059827, Press = 0.352160404126666 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8389.427 -8389.427 -8475.6863 -8475.6863 333.83224 333.83224 23556.223 23556.223 -331.66134 -331.66134 148000 -8391.2534 -8391.2534 -8476.7986 -8476.7986 331.06875 331.06875 23528.351 23528.351 1395.1183 1395.1183 Loop time of 221.418 on 1 procs for 1000 steps with 2000 atoms Performance: 0.390 ns/day, 61.505 hours/ns, 4.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.88 | 220.88 | 220.88 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 0.05 Output | 0.00020437 | 0.00020437 | 0.00020437 | 0.0 | 0.00 Modify | 0.37714 | 0.37714 | 0.37714 | 0.0 | 0.17 Other | | 0.06074 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4163 ave 4163 max 4163 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: 244096 ave 244096 max 244096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244096 Ave neighs/atom = 122.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891905318666, Press = 0.337022793365749 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8391.2534 -8391.2534 -8476.7986 -8476.7986 331.06875 331.06875 23528.351 23528.351 1395.1183 1395.1183 149000 -8385.2289 -8385.2289 -8474.6863 -8474.6863 346.20943 346.20943 23544.133 23544.133 1162.6065 1162.6065 Loop time of 228.145 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.374 hours/ns, 4.383 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 | 227.6 | 227.6 | 227.6 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10104 | 0.10104 | 0.10104 | 0.0 | 0.04 Output | 0.00016331 | 0.00016331 | 0.00016331 | 0.0 | 0.00 Modify | 0.38715 | 0.38715 | 0.38715 | 0.0 | 0.17 Other | | 0.0614 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148 ave 4148 max 4148 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: 244654 ave 244654 max 244654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244654 Ave neighs/atom = 122.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914506173185, Press = -0.14207249697917 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8385.2289 -8385.2289 -8474.6863 -8474.6863 346.20943 346.20943 23544.133 23544.133 1162.6065 1162.6065 150000 -8389.0088 -8389.0088 -8475.4833 -8475.4833 334.66527 334.66527 23585.414 23585.414 -2478.8688 -2478.8688 Loop time of 227.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.226 hours/ns, 4.393 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 | 227.06 | 227.06 | 227.06 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10112 | 0.10112 | 0.10112 | 0.0 | 0.04 Output | 0.0001641 | 0.0001641 | 0.0001641 | 0.0 | 0.00 Modify | 0.39019 | 0.39019 | 0.39019 | 0.0 | 0.17 Other | | 0.06172 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 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: 244232 ave 244232 max 244232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244232 Ave neighs/atom = 122.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915357402752, Press = -0.312284198659578 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8389.0088 -8389.0088 -8475.4833 -8475.4833 334.66527 334.66527 23585.414 23585.414 -2478.8688 -2478.8688 151000 -8392.0929 -8392.0929 -8478.9638 -8478.9638 336.19951 336.19951 23572.926 23572.926 -2602.3882 -2602.3882 Loop time of 230.115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.921 hours/ns, 4.346 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 | 229.56 | 229.56 | 229.56 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10245 | 0.10245 | 0.10245 | 0.0 | 0.04 Output | 0.0001648 | 0.0001648 | 0.0001648 | 0.0 | 0.00 Modify | 0.39499 | 0.39499 | 0.39499 | 0.0 | 0.17 Other | | 0.06201 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 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: 243752 ave 243752 max 243752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243752 Ave neighs/atom = 121.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907710800557, Press = 0.325025337225448 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8392.0929 -8392.0929 -8478.9638 -8478.9638 336.19951 336.19951 23572.926 23572.926 -2602.3882 -2602.3882 152000 -8387.0531 -8387.0531 -8475.2545 -8475.2545 341.34822 341.34822 23551.1 23551.1 173.23443 173.23443 Loop time of 229.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.778 hours/ns, 4.355 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 | 229.04 | 229.04 | 229.04 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 0.04 Output | 0.00016275 | 0.00016275 | 0.00016275 | 0.0 | 0.00 Modify | 0.39366 | 0.39366 | 0.39366 | 0.0 | 0.17 Other | | 0.06201 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 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: 243944 ave 243944 max 243944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243944 Ave neighs/atom = 121.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915022219555, Press = 0.464599685775656 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8387.0531 -8387.0531 -8475.2545 -8475.2545 341.34822 341.34822 23551.1 23551.1 173.23443 173.23443 153000 -8389.6067 -8389.6067 -8476.969 -8476.969 338.10099 338.10099 23551.978 23551.978 -489.7287 -489.7287 Loop time of 230.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.920 hours/ns, 4.346 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 | 229.56 | 229.56 | 229.56 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10131 | 0.10131 | 0.10131 | 0.0 | 0.04 Output | 0.00016444 | 0.00016444 | 0.00016444 | 0.0 | 0.00 Modify | 0.39339 | 0.39339 | 0.39339 | 0.0 | 0.17 Other | | 0.06119 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 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: 244274 ave 244274 max 244274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244274 Ave neighs/atom = 122.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925425042243, Press = 0.326229343119851 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8389.6067 -8389.6067 -8476.969 -8476.969 338.10099 338.10099 23551.978 23551.978 -489.7287 -489.7287 154000 -8391.7364 -8391.7364 -8477.8586 -8477.8586 333.30165 333.30165 23538.246 23538.246 354.64173 354.64173 Loop time of 227.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.323 hours/ns, 4.387 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 | 227.41 | 227.41 | 227.41 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.04 Output | 0.00017356 | 0.00017356 | 0.00017356 | 0.0 | 0.00 Modify | 0.38846 | 0.38846 | 0.38846 | 0.0 | 0.17 Other | | 0.06145 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 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: 244120 ave 244120 max 244120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244120 Ave neighs/atom = 122.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932168536778, Press = 0.445139691363618 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8391.7364 -8391.7364 -8477.8586 -8477.8586 333.30165 333.30165 23538.246 23538.246 354.64173 354.64173 155000 -8387.1487 -8387.1487 -8476.9537 -8476.9537 347.55463 347.55463 23540.463 23540.463 727.32373 727.32373 Loop time of 228.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.584 hours/ns, 4.369 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 | 228.35 | 228.35 | 228.35 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 0.04 Output | 0.00016198 | 0.00016198 | 0.00016198 | 0.0 | 0.00 Modify | 0.38514 | 0.38514 | 0.38514 | 0.0 | 0.17 Other | | 0.06145 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 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: 244576 ave 244576 max 244576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244576 Ave neighs/atom = 122.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928733987135, Press = 0.294276381808781 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8387.1487 -8387.1487 -8476.9537 -8476.9537 347.55463 347.55463 23540.463 23540.463 727.32373 727.32373 156000 -8390.63 -8390.63 -8474.9571 -8474.9571 326.35465 326.35465 23528.771 23528.771 1788.7163 1788.7163 Loop time of 227.246 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.124 hours/ns, 4.401 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 | 226.7 | 226.7 | 226.7 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10027 | 0.10027 | 0.10027 | 0.0 | 0.04 Output | 0.00016269 | 0.00016269 | 0.00016269 | 0.0 | 0.00 Modify | 0.38554 | 0.38554 | 0.38554 | 0.0 | 0.17 Other | | 0.06162 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 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: 244372 ave 244372 max 244372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244372 Ave neighs/atom = 122.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921229088504, Press = -0.0926517767971931 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8390.63 -8390.63 -8474.9571 -8474.9571 326.35465 326.35465 23528.771 23528.771 1788.7163 1788.7163 157000 -8389.2569 -8389.2569 -8474.6656 -8474.6656 330.5404 330.5404 23589.27 23589.27 -2703.45 -2703.45 Loop time of 230.2 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.944 hours/ns, 4.344 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 | 229.64 | 229.64 | 229.64 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10216 | 0.10216 | 0.10216 | 0.0 | 0.04 Output | 0.00016196 | 0.00016196 | 0.00016196 | 0.0 | 0.00 Modify | 0.39194 | 0.39194 | 0.39194 | 0.0 | 0.17 Other | | 0.06146 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4159 ave 4159 max 4159 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: 244604 ave 244604 max 244604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244604 Ave neighs/atom = 122.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933631240689, Press = -0.263684000488552 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8389.2569 -8389.2569 -8474.6656 -8474.6656 330.5404 330.5404 23589.27 23589.27 -2703.45 -2703.45 158000 -8386.94 -8386.94 -8474.5528 -8474.5528 339.07057 339.07057 23594.971 23594.971 -3111.1512 -3111.1512 Loop time of 225.633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.383 ns/day, 62.676 hours/ns, 4.432 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 | 225.09 | 225.09 | 225.09 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099332 | 0.099332 | 0.099332 | 0.0 | 0.04 Output | 0.00016584 | 0.00016584 | 0.00016584 | 0.0 | 0.00 Modify | 0.38049 | 0.38049 | 0.38049 | 0.0 | 0.17 Other | | 0.06082 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 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: 243608 ave 243608 max 243608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243608 Ave neighs/atom = 121.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935504808418, Press = 0.626616719384267 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8386.94 -8386.94 -8474.5528 -8474.5528 339.07057 339.07057 23594.971 23594.971 -3111.1512 -3111.1512 159000 -8390.2335 -8390.2335 -8475.5578 -8475.5578 330.21406 330.21406 23539.356 23539.356 761.27561 761.27561 Loop time of 223.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.387 ns/day, 62.069 hours/ns, 4.475 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 | 222.91 | 222.91 | 222.91 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098668 | 0.098668 | 0.098668 | 0.0 | 0.04 Output | 0.00016476 | 0.00016476 | 0.00016476 | 0.0 | 0.00 Modify | 0.37869 | 0.37869 | 0.37869 | 0.0 | 0.17 Other | | 0.06095 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 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: 243590 ave 243590 max 243590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243590 Ave neighs/atom = 121.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95866259998, Press = 0.415987657808071 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8390.2335 -8390.2335 -8475.5578 -8475.5578 330.21406 330.21406 23539.356 23539.356 761.27561 761.27561 160000 -8388.8001 -8388.8001 -8475.523 -8475.523 335.6267 335.6267 23548.887 23548.887 341.66104 341.66104 Loop time of 227.329 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.147 hours/ns, 4.399 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 | 226.78 | 226.78 | 226.78 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099469 | 0.099469 | 0.099469 | 0.0 | 0.04 Output | 0.00027371 | 0.00027371 | 0.00027371 | 0.0 | 0.00 Modify | 0.38296 | 0.38296 | 0.38296 | 0.0 | 0.17 Other | | 0.06132 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 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: 244482 ave 244482 max 244482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244482 Ave neighs/atom = 122.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957978095142, Press = 0.27758168245414 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8388.8001 -8388.8001 -8475.523 -8475.523 335.6267 335.6267 23548.887 23548.887 341.66104 341.66104 161000 -8390.2447 -8390.2447 -8475.5353 -8475.5353 330.08325 330.08325 23540.481 23540.481 866.15082 866.15082 Loop time of 225.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.383 ns/day, 62.706 hours/ns, 4.430 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 | 225.19 | 225.19 | 225.19 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10027 | 0.10027 | 0.10027 | 0.0 | 0.04 Output | 0.00022418 | 0.00022418 | 0.00022418 | 0.0 | 0.00 Modify | 0.38451 | 0.38451 | 0.38451 | 0.0 | 0.17 Other | | 0.06098 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 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: 244106 ave 244106 max 244106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244106 Ave neighs/atom = 122.053 Neighbor list builds = 0 Dangerous builds = 0 23549.4055072913 LAMMPS calculation completed