LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.0453532 4.0453532 4.0453532 Created orthogonal box = (0 0 0) to (40.453532 40.453532 40.453532) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.453532 40.453532 40.453532) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66201.7315006764 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_461927113651_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.286 -13278.286 -13440.157 -13440.157 313.15 313.15 66201.732 66201.732 2611.676 2611.676 1000 -13102.877 -13102.877 -13261.371 -13261.371 306.61863 306.61863 67564.546 67564.546 -959.51325 -959.51325 Loop time of 49.2224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.673 hours/ns, 20.316 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.068 | 49.068 | 49.068 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02317 | 0.02317 | 0.02317 | 0.0 | 0.05 Output | 0.00017126 | 0.00017126 | 0.00017126 | 0.0 | 0.00 Modify | 0.11986 | 0.11986 | 0.11986 | 0.0 | 0.24 Other | | 0.01124 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13102.877 -13102.877 -13261.371 -13261.371 306.61863 306.61863 67564.546 67564.546 -959.51325 -959.51325 2000 -13117.523 -13117.523 -13271.534 -13271.534 297.94551 297.94551 67358.369 67358.369 623.3427 623.3427 Loop time of 54.0978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.027 hours/ns, 18.485 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.948 | 53.948 | 53.948 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02143 | 0.02143 | 0.02143 | 0.0 | 0.04 Output | 5.1867e-05 | 5.1867e-05 | 5.1867e-05 | 0.0 | 0.00 Modify | 0.11748 | 0.11748 | 0.11748 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647 ave 5647 max 5647 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: 224122 ave 224122 max 224122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224122 Ave neighs/atom = 56.0305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13117.523 -13117.523 -13271.534 -13271.534 297.94551 297.94551 67358.369 67358.369 623.3427 623.3427 3000 -13107.202 -13107.202 -13271.948 -13271.948 318.71253 318.71253 67428.917 67428.917 25.562915 25.562915 Loop time of 54.2709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.075 hours/ns, 18.426 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.122 | 54.122 | 54.122 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02137 | 0.02137 | 0.02137 | 0.0 | 0.04 Output | 5.1617e-05 | 5.1617e-05 | 5.1617e-05 | 0.0 | 0.00 Modify | 0.11762 | 0.11762 | 0.11762 | 0.0 | 0.22 Other | | 0.01029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656 ave 5656 max 5656 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: 224266 ave 224266 max 224266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224266 Ave neighs/atom = 56.0665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13107.202 -13107.202 -13271.948 -13271.948 318.71253 318.71253 67428.917 67428.917 25.562915 25.562915 4000 -13115.623 -13115.623 -13274.993 -13274.993 308.31216 308.31216 67423.772 67423.772 -178.68147 -178.68147 Loop time of 54.165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.046 hours/ns, 18.462 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.016 | 54.016 | 54.016 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021323 | 0.021323 | 0.021323 | 0.0 | 0.04 Output | 4.9162e-05 | 4.9162e-05 | 4.9162e-05 | 0.0 | 0.00 Modify | 0.11754 | 0.11754 | 0.11754 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 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: 223642 ave 223642 max 223642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223642 Ave neighs/atom = 55.9105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13115.623 -13115.623 -13274.993 -13274.993 308.31216 308.31216 67423.772 67423.772 -178.68147 -178.68147 5000 -13108.28 -13108.28 -13270.547 -13270.547 313.91713 313.91713 67388.344 67388.344 422.19919 422.19919 Loop time of 54.2293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.064 hours/ns, 18.440 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.08 | 54.08 | 54.08 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.04 Output | 4.4343e-05 | 4.4343e-05 | 4.4343e-05 | 0.0 | 0.00 Modify | 0.11782 | 0.11782 | 0.11782 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5686 ave 5686 max 5686 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: 223910 ave 223910 max 223910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223910 Ave neighs/atom = 55.9775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 319.409515069043, Press = -111.338691975692 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13108.28 -13108.28 -13270.547 -13270.547 313.91713 313.91713 67388.344 67388.344 422.19919 422.19919 6000 -13114.569 -13114.569 -13271.654 -13271.654 303.89031 303.89031 67476.783 67476.783 -598.23848 -598.23848 Loop time of 54.3854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.107 hours/ns, 18.387 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.232 | 54.232 | 54.232 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021404 | 0.021404 | 0.021404 | 0.0 | 0.04 Output | 4.6757e-05 | 4.6757e-05 | 4.6757e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 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: 224326 ave 224326 max 224326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224326 Ave neighs/atom = 56.0815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842713247789, Press = -11.4541755705317 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13114.569 -13114.569 -13271.654 -13271.654 303.89031 303.89031 67476.783 67476.783 -598.23848 -598.23848 7000 -13109.923 -13109.923 -13271.977 -13271.977 313.50394 313.50394 67350.886 67350.886 836.69677 836.69677 Loop time of 54.3571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.099 hours/ns, 18.397 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.204 | 54.204 | 54.204 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021467 | 0.021467 | 0.021467 | 0.0 | 0.04 Output | 0.00011807 | 0.00011807 | 0.00011807 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5653 ave 5653 max 5653 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: 223876 ave 223876 max 223876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223876 Ave neighs/atom = 55.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439651507531, Press = 19.8725001810168 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13109.923 -13109.923 -13271.977 -13271.977 313.50394 313.50394 67350.886 67350.886 836.69677 836.69677 8000 -13110.037 -13110.037 -13271.801 -13271.801 312.94395 312.94395 67421.167 67421.167 38.786369 38.786369 Loop time of 54.4671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.130 hours/ns, 18.360 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.314 | 54.314 | 54.314 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021544 | 0.021544 | 0.021544 | 0.0 | 0.04 Output | 3.7019e-05 | 3.7019e-05 | 3.7019e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5689 ave 5689 max 5689 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: 224094 ave 224094 max 224094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224094 Ave neighs/atom = 56.0235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.174004505256, Press = -15.1125417501392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13110.037 -13110.037 -13271.801 -13271.801 312.94395 312.94395 67421.167 67421.167 38.786369 38.786369 9000 -13113.837 -13113.837 -13274.861 -13274.861 311.51216 311.51216 67453.02 67453.02 -489.30991 -489.30991 Loop time of 54.4172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.116 hours/ns, 18.377 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.264 | 54.264 | 54.264 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.04 Output | 4.9232e-05 | 4.9232e-05 | 4.9232e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5701 ave 5701 max 5701 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: 223884 ave 223884 max 223884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223884 Ave neighs/atom = 55.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.747238197407, Press = 2.31516113210519 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13113.837 -13113.837 -13274.861 -13274.861 311.51216 311.51216 67453.02 67453.02 -489.30991 -489.30991 10000 -13110.646 -13110.646 -13274.017 -13274.017 316.05271 316.05271 67367.577 67367.577 498.66718 498.66718 Loop time of 54.3078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.086 hours/ns, 18.414 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.155 | 54.155 | 54.155 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021275 | 0.021275 | 0.021275 | 0.0 | 0.04 Output | 4.7529e-05 | 4.7529e-05 | 4.7529e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636 ave 5636 max 5636 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: 223486 ave 223486 max 223486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223486 Ave neighs/atom = 55.8715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.527499500272, Press = -0.540641169284547 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13110.646 -13110.646 -13274.017 -13274.017 316.05271 316.05271 67367.577 67367.577 498.66718 498.66718 11000 -13114.5 -13114.5 -13275.565 -13275.565 311.59205 311.59205 67458.976 67458.976 -500.78019 -500.78019 Loop time of 54.3219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.089 hours/ns, 18.409 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.169 | 54.169 | 54.169 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021454 | 0.021454 | 0.021454 | 0.0 | 0.04 Output | 4.7369e-05 | 4.7369e-05 | 4.7369e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5683 ave 5683 max 5683 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: 224216 ave 224216 max 224216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224216 Ave neighs/atom = 56.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.133995832764, Press = -1.07215173301054 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13114.5 -13114.5 -13275.565 -13275.565 311.59205 311.59205 67458.976 67458.976 -500.78019 -500.78019 12000 -13114.151 -13114.151 -13274.508 -13274.508 310.22095 310.22095 67386.079 67386.079 337.93228 337.93228 Loop time of 54.3238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.090 hours/ns, 18.408 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.171 | 54.171 | 54.171 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021263 | 0.021263 | 0.021263 | 0.0 | 0.04 Output | 4.8962e-05 | 4.8962e-05 | 4.8962e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.22 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 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: 223544 ave 223544 max 223544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223544 Ave neighs/atom = 55.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120746252019, Press = 1.61960473623317 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13114.151 -13114.151 -13274.508 -13274.508 310.22095 310.22095 67386.079 67386.079 337.93228 337.93228 13000 -13113.526 -13113.526 -13276.862 -13276.862 315.98379 315.98379 67397.542 67397.542 26.717355 26.717355 Loop time of 54.3501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.097 hours/ns, 18.399 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.197 | 54.197 | 54.197 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021484 | 0.021484 | 0.021484 | 0.0 | 0.04 Output | 4.825e-05 | 4.825e-05 | 4.825e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.22 Other | | 0.01045 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714 ave 5714 max 5714 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: 223686 ave 223686 max 223686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223686 Ave neighs/atom = 55.9215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176236189413, Press = -5.19401875619169 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13113.526 -13113.526 -13276.862 -13276.862 315.98379 315.98379 67397.542 67397.542 26.717355 26.717355 14000 -13115.263 -13115.263 -13273.245 -13273.245 305.62795 305.62795 67485.603 67485.603 -872.16753 -872.16753 Loop time of 54.3355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.093 hours/ns, 18.404 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.182 | 54.182 | 54.182 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021383 | 0.021383 | 0.021383 | 0.0 | 0.04 Output | 4.6868e-05 | 4.6868e-05 | 4.6868e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.22 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 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: 223900 ave 223900 max 223900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223900 Ave neighs/atom = 55.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.280293378606, Press = 3.54321988622799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13115.263 -13115.263 -13273.245 -13273.245 305.62795 305.62795 67485.603 67485.603 -872.16753 -872.16753 15000 -13110.666 -13110.666 -13272.699 -13272.699 313.4627 313.4627 67353.452 67353.452 760.06858 760.06858 Loop time of 54.3056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.085 hours/ns, 18.414 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.153 | 54.153 | 54.153 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021275 | 0.021275 | 0.021275 | 0.0 | 0.04 Output | 4.6537e-05 | 4.6537e-05 | 4.6537e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 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: 223718 ave 223718 max 223718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223718 Ave neighs/atom = 55.9295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.169130792174, Press = -1.46432343685735 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13110.666 -13110.666 -13272.699 -13272.699 313.4627 313.4627 67353.452 67353.452 760.06858 760.06858 16000 -13111.973 -13111.973 -13273.967 -13273.967 313.38783 313.38783 67448.281 67448.281 -370.34868 -370.34868 Loop time of 54.304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.084 hours/ns, 18.415 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.151 | 54.151 | 54.151 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02122 | 0.02122 | 0.02122 | 0.0 | 0.04 Output | 4.7499e-05 | 4.7499e-05 | 4.7499e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 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: 224258 ave 224258 max 224258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224258 Ave neighs/atom = 56.0645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.180933619035, Press = -0.322974968307461 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13111.973 -13111.973 -13273.967 -13273.967 313.38783 313.38783 67448.281 67448.281 -370.34868 -370.34868 17000 -13114.476 -13114.476 -13273.767 -13273.767 308.15895 308.15895 67393.442 67393.442 182.98387 182.98387 Loop time of 54.2982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.083 hours/ns, 18.417 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.145 | 54.145 | 54.145 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.04 Output | 4.4995e-05 | 4.4995e-05 | 4.4995e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721 ave 5721 max 5721 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: 223686 ave 223686 max 223686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223686 Ave neighs/atom = 55.9215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.016990521373, Press = 0.439901279615647 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13114.476 -13114.476 -13273.767 -13273.767 308.15895 308.15895 67393.442 67393.442 182.98387 182.98387 18000 -13111.777 -13111.777 -13274.23 -13274.23 314.27643 314.27643 67413.923 67413.923 12.951027 12.951027 Loop time of 54.299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.083 hours/ns, 18.417 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.146 | 54.146 | 54.146 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021232 | 0.021232 | 0.021232 | 0.0 | 0.04 Output | 3.8202e-05 | 3.8202e-05 | 3.8202e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.22 Other | | 0.0103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 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: 223860 ave 223860 max 223860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223860 Ave neighs/atom = 55.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.947286795439, Press = -0.601195843869634 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13111.777 -13111.777 -13274.23 -13274.23 314.27643 314.27643 67413.923 67413.923 12.951027 12.951027 19000 -13109.162 -13109.162 -13273.796 -13273.796 318.49612 318.49612 67443.068 67443.068 -256.11754 -256.11754 Loop time of 54.3444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.096 hours/ns, 18.401 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.191 | 54.191 | 54.191 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021416 | 0.021416 | 0.021416 | 0.0 | 0.04 Output | 5.2198e-05 | 5.2198e-05 | 5.2198e-05 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5699 ave 5699 max 5699 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: 223800 ave 223800 max 223800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223800 Ave neighs/atom = 55.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840932945496, Press = 0.0269111463978976 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13109.162 -13109.162 -13273.796 -13273.796 318.49612 318.49612 67443.068 67443.068 -256.11754 -256.11754 20000 -13113.274 -13113.274 -13272.299 -13272.299 307.64505 307.64505 67375.14 67375.14 436.7963 436.7963 Loop time of 54.3119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.087 hours/ns, 18.412 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.159 | 54.159 | 54.159 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.04 Output | 5.0074e-05 | 5.0074e-05 | 5.0074e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694 ave 5694 max 5694 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: 223942 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 55.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919063335706, Press = 0.0544140569791605 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit st metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13154.523 -13154.523 -13293.632 -13293.632 269.11531 269.11531 67225.178 67225.178 519.45245 519.45245 21000 -13152.698 -13152.698 -13294.422 -13294.422 274.17574 274.17574 67221.569 67221.569 553.17019 553.17019 Loop time of 54.3792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.105 hours/ns, 18.389 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.226 | 54.226 | 54.226 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021371 | 0.021371 | 0.021371 | 0.0 | 0.04 Output | 5.2459e-05 | 5.2459e-05 | 5.2459e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5735 ave 5735 max 5735 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: 223466 ave 223466 max 223466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223466 Ave neighs/atom = 55.8665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.653132946513, Press = -1.97118769655915 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13152.698 -13152.698 -13294.422 -13294.422 274.17574 274.17574 67221.569 67221.569 553.17019 553.17019 22000 -13158.354 -13158.354 -13298.733 -13298.733 271.57442 271.57442 67267.972 67267.972 -113.74947 -113.74947 Loop time of 54.3004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.083 hours/ns, 18.416 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.147 | 54.147 | 54.147 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021307 | 0.021307 | 0.021307 | 0.0 | 0.04 Output | 5.1357e-05 | 5.1357e-05 | 5.1357e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5717 ave 5717 max 5717 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: 223370 ave 223370 max 223370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223370 Ave neighs/atom = 55.8425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.595204270548, Press = -2.49907092135507 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13158.354 -13158.354 -13298.733 -13298.733 271.57442 271.57442 67267.972 67267.972 -113.74947 -113.74947 23000 -13153.08 -13153.08 -13294.769 -13294.769 274.10827 274.10827 67338.412 67338.412 -627.99719 -627.99719 Loop time of 54.2357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.065 hours/ns, 18.438 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.082 | 54.082 | 54.082 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021495 | 0.021495 | 0.021495 | 0.0 | 0.04 Output | 5.0014e-05 | 5.0014e-05 | 5.0014e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 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: 222932 ave 222932 max 222932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222932 Ave neighs/atom = 55.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.503483761792, Press = -1.68315761199998 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13153.08 -13153.08 -13294.769 -13294.769 274.10827 274.10827 67338.412 67338.412 -627.99719 -627.99719 24000 -13149.99 -13149.99 -13293.607 -13293.607 277.8365 277.8365 67379.806 67379.806 -1035.4088 -1035.4088 Loop time of 54.3192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.089 hours/ns, 18.410 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.166 | 54.166 | 54.166 | 0.0 | 99.72 Neigh | 0 | | 0 | 0 | 0.0 | 0.00 Comm | 0.021304 | 0.021304 | 0.021304 | 0.0 | 0.04 Output | 5.0605e-05 | 5.0605e-05 | 5.0605e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.22 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5629 ave 5629 max 5629 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: 223698 ave 223698 max 223698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223698 Ave neighs/atom = 55.9245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.811741917381, Press = 1.03024937001654 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13115.398 -13115.398 -13275.067 -13275.067 308.8895 308.8895 67390.851 67390.851 51.858926 51.858926 25000 -13106.686 -13106.686 -13268.996 -13268.996 314.00048 314.00048 67408.852 67408.852 283.55887 283.55887 Loop time of 54.2753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.076 hours/ns, 18.425 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.122 | 54.122 | 54.122 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021516 | 0.021516 | 0.021516 | 0.0 | 0.04 Output | 4.813e-05 | 4.813e-05 | 4.813e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5684 ave 5684 max 5684 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: 223756 ave 223756 max 223756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223756 Ave neighs/atom = 55.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.821647906748, Press = -0.249946231943177 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13106.686 -13106.686 -13268.996 -13268.996 314.00048 314.00048 67408.852 67408.852 283.55887 283.55887 26000 -13112.689 -13112.689 -13273.923 -13273.923 311.91835 311.91835 67417.169 67417.169 -92.933707 -92.933707 Loop time of 54.3057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.085 hours/ns, 18.414 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.153 | 54.153 | 54.153 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021286 | 0.021286 | 0.021286 | 0.0 | 0.04 Output | 4.8581e-05 | 4.8581e-05 | 4.8581e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5649 ave 5649 max 5649 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: 224298 ave 224298 max 224298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224298 Ave neighs/atom = 56.0745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848541523945, Press = -0.132006489469818 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13112.689 -13112.689 -13273.923 -13273.923 311.91835 311.91835 67417.169 67417.169 -92.933707 -92.933707 27000 -13110.605 -13110.605 -13276.015 -13276.015 319.99616 319.99616 67445.958 67445.958 -391.89677 -391.89677 Loop time of 54.3901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.108 hours/ns, 18.386 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.237 | 54.237 | 54.237 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021273 | 0.021273 | 0.021273 | 0.0 | 0.04 Output | 4.5645e-05 | 4.5645e-05 | 4.5645e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5670 ave 5670 max 5670 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: 224178 ave 224178 max 224178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224178 Ave neighs/atom = 56.0445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889433059101, Press = -0.512797105211266 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 cutof ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13151.653 -13151.653 -13295.043 -13295.043 277.39855 277.39855 67272.082 67272.082 -20.299319 -20.299319 28000 -13157.276 -13157.276 -13297.189 -13297.189 270.67001 270.67001 67274.334 67274.334 -131.76623 -131.76623 Loop time of 54.4027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.112 hours/ns, 18.381 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.249 | 54.249 | 54.249 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.04 Output | 5.3039e-05 | 5.3039e-05 | 5.3039e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5739 ave 5739 max 5739 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: 223102 ave 223102 max 223102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223102 Ave neighs/atom = 55.7755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492425945979, Press = -0.485609143856061 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13157.276 -13157.276 -13297.189 -13297.189 270.67001 270.67001 67274.334 67274.334 -131.76623 -131.76623 29000 -13154.168 -13154.168 -13295.226 -13295.226 272.88791 272.88791 67270.556 67270.556 -65.291368 -65.291368 Loop time of 54.3419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.095 hours/ns, 18.402 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.188 | 54.188 | 54.188 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021455 | 0.021455 | 0.021455 | 0.0 | 0.04 Output | 5.4271e-05 | 5.4271e-05 | 5.4271e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714 ave 5714 max 5714 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: 222968 ave 222968 max 222968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222968 Ave neighs/atom = 55.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.447998085576, Press = -0.285797268411158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13154.168 -13154.168 -13295.226 -13295.226 272.88791 272.88791 67270.556 67270.556 -65.291368 -65.291368 30000 -13151.699 -13151.699 -13294.68 -13294.68 276.60675 276.60675 67267.824 67267.824 163.52678 163.52678 Loop time of 54.4369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.121 hours/ns, 18.370 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.283 | 54.283 | 54.283 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.04 Output | 5.0865e-05 | 5.0865e-05 | 5.0865e-05 | 0.0 | 0.00 Modify | 0.12177 | 0.12177 | 0.12177 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730 ave 5730 max 5730 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: 223032 ave 223032 max 223032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223032 Ave neighs/atom = 55.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393146142669, Press = 0.190667317666508 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13151.699 -13151.699 -13294.68 -13294.68 276.60675 276.60675 67267.824 67267.824 163.52678 163.52678 31000 -13153.918 -13153.918 -13296.26 -13296.26 275.36986 275.36986 67203.106 67203.106 696.54214 696.54214 Loop time of 54.4469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.124 hours/ns, 18.367 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.293 | 54.293 | 54.293 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021315 | 0.021315 | 0.021315 | 0.0 | 0.04 Output | 5.323e-05 | 5.323e-05 | 5.323e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 223032 ave 223032 max 223032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223032 Ave neighs/atom = 55.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380545312687, Press = 0.0445695710718558 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13153.918 -13153.918 -13296.26 -13296.26 275.36986 275.36986 67203.106 67203.106 696.54214 696.54214 32000 -13154.591 -13154.591 -13295.585 -13295.585 272.76254 272.76254 67156.322 67156.322 1174.089 1174.089 Loop time of 54.4844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.135 hours/ns, 18.354 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.331 | 54.331 | 54.331 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021416 | 0.021416 | 0.021416 | 0.0 | 0.04 Output | 5.4713e-05 | 5.4713e-05 | 5.4713e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5752 ave 5752 max 5752 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: 223250 ave 223250 max 223250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223250 Ave neighs/atom = 55.8125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34165467921, Press = -0.724866553949933 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13154.591 -13154.591 -13295.585 -13295.585 272.76254 272.76254 67156.322 67156.322 1174.089 1174.089 33000 -13153.391 -13153.391 -13295.022 -13295.022 273.99545 273.99545 67191.838 67191.838 869.06222 869.06222 Loop time of 54.5305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.147 hours/ns, 18.338 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.377 | 54.377 | 54.377 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021287 | 0.021287 | 0.021287 | 0.0 | 0.04 Output | 5.326e-05 | 5.326e-05 | 5.326e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5727 ave 5727 max 5727 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: 223510 ave 223510 max 223510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223510 Ave neighs/atom = 55.8775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.375215442685, Press = -1.4171544699165 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13153.391 -13153.391 -13295.022 -13295.022 273.99545 273.99545 67191.838 67191.838 869.06222 869.06222 34000 -13152.046 -13152.046 -13295.418 -13295.418 277.36436 277.36436 67259.508 67259.508 156.67353 156.67353 Loop time of 54.6971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.194 hours/ns, 18.283 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.535 | 54.535 | 54.535 | 0.0 | 99.70 Neigh | 0.0084911 | 0.0084911 | 0.0084911 | 0.0 | 0.02 Comm | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.04 Output | 4.3712e-05 | 4.3712e-05 | 4.3712e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5744 ave 5744 max 5744 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: 223086 ave 223086 max 223086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223086 Ave neighs/atom = 55.7715 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.398927707294, Press = -1.01926322667946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13152.046 -13152.046 -13295.418 -13295.418 277.36436 277.36436 67259.508 67259.508 156.67353 156.67353 35000 -13155.588 -13155.588 -13296.458 -13296.458 272.52351 272.52351 67260.567 67260.567 72.9645 72.9645 Loop time of 54.4991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.139 hours/ns, 18.349 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.346 | 54.346 | 54.346 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 0.04 Output | 5.4402e-05 | 5.4402e-05 | 5.4402e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713 ave 5713 max 5713 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: 223098 ave 223098 max 223098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223098 Ave neighs/atom = 55.7745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452380760845, Press = -0.922660172648351 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13155.588 -13155.588 -13296.458 -13296.458 272.52351 272.52351 67260.567 67260.567 72.9645 72.9645 36000 -13150.479 -13150.479 -13293.54 -13293.54 276.76053 276.76053 67288.005 67288.005 -84.017835 -84.017835 Loop time of 54.4865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.135 hours/ns, 18.353 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.333 | 54.333 | 54.333 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021446 | 0.021446 | 0.021446 | 0.0 | 0.04 Output | 4.3171e-05 | 4.3171e-05 | 4.3171e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.22 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714 ave 5714 max 5714 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: 223080 ave 223080 max 223080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223080 Ave neighs/atom = 55.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467058499418, Press = -0.862072573690763 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13150.479 -13150.479 -13293.54 -13293.54 276.76053 276.76053 67288.005 67288.005 -84.017835 -84.017835 37000 -13156.05 -13156.05 -13296.463 -13296.463 271.63967 271.63967 67319.756 67319.756 -620.13149 -620.13149 Loop time of 54.5564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.155 hours/ns, 18.330 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.403 | 54.403 | 54.403 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021285 | 0.021285 | 0.021285 | 0.0 | 0.04 Output | 5.5354e-05 | 5.5354e-05 | 5.5354e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.22 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5683 ave 5683 max 5683 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: 223076 ave 223076 max 223076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223076 Ave neighs/atom = 55.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.501851739845, Press = -0.820673077085417 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13156.05 -13156.05 -13296.463 -13296.463 271.63967 271.63967 67319.756 67319.756 -620.13149 -620.13149 38000 -13148.761 -13148.761 -13294.697 -13294.697 282.32133 282.32133 67409.815 67409.815 -1348.9579 -1348.9579 Loop time of 54.4658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.129 hours/ns, 18.360 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.313 | 54.313 | 54.313 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021354 | 0.021354 | 0.021354 | 0.0 | 0.04 Output | 5.3851e-05 | 5.3851e-05 | 5.3851e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715 ave 5715 max 5715 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: 222966 ave 222966 max 222966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222966 Ave neighs/atom = 55.7415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.542758409548, Press = -0.23090544968509 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13148.761 -13148.761 -13294.697 -13294.697 282.32133 282.32133 67409.815 67409.815 -1348.9579 -1348.9579 39000 -13158.165 -13158.165 -13297.006 -13297.006 268.59674 268.59674 67316.948 67316.948 -598.80293 -598.80293 Loop time of 54.448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.124 hours/ns, 18.366 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.295 | 54.295 | 54.295 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021252 | 0.021252 | 0.021252 | 0.0 | 0.04 Output | 5.2879e-05 | 5.2879e-05 | 5.2879e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5700 ave 5700 max 5700 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: 222626 ave 222626 max 222626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222626 Ave neighs/atom = 55.6565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.542696685592, Press = 0.469407413698285 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13158.165 -13158.165 -13297.006 -13297.006 268.59674 268.59674 67316.948 67316.948 -598.80293 -598.80293 40000 -13152.104 -13152.104 -13293.246 -13293.246 273.04843 273.04843 67262.656 67262.656 186.17071 186.17071 Loop time of 54.3951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.110 hours/ns, 18.384 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.241 | 54.241 | 54.241 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.04 Output | 5.6105e-05 | 5.6105e-05 | 5.6105e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5772 ave 5772 max 5772 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: 222756 ave 222756 max 222756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222756 Ave neighs/atom = 55.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.515352066528, Press = 0.182351728804587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13152.104 -13152.104 -13293.246 -13293.246 273.04843 273.04843 67262.656 67262.656 186.17071 186.17071 41000 -13153.482 -13153.482 -13295.937 -13295.937 275.5877 275.5877 67242.313 67242.313 308.14021 308.14021 Loop time of 54.5223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.145 hours/ns, 18.341 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.369 | 54.369 | 54.369 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021339 | 0.021339 | 0.021339 | 0.0 | 0.04 Output | 5.333e-05 | 5.333e-05 | 5.333e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.22 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5679 ave 5679 max 5679 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: 223434 ave 223434 max 223434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223434 Ave neighs/atom = 55.8585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494455822769, Press = -0.28766166596156 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13153.482 -13153.482 -13295.937 -13295.937 275.5877 275.5877 67242.313 67242.313 308.14021 308.14021 42000 -13153.879 -13153.879 -13294.753 -13294.753 272.53114 272.53114 67225.589 67225.589 453.18397 453.18397 Loop time of 54.5083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.141 hours/ns, 18.346 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.355 | 54.355 | 54.355 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021337 | 0.021337 | 0.021337 | 0.0 | 0.04 Output | 5.4152e-05 | 5.4152e-05 | 5.4152e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5712 ave 5712 max 5712 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: 223042 ave 223042 max 223042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223042 Ave neighs/atom = 55.7605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467645363058, Press = -0.444523296441064 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13153.879 -13153.879 -13294.753 -13294.753 272.53114 272.53114 67225.589 67225.589 453.18397 453.18397 43000 -13159.196 -13159.196 -13295.979 -13295.979 264.61519 264.61519 67158.434 67158.434 1062.0903 1062.0903 Loop time of 54.5526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.331 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.399 | 54.399 | 54.399 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 0.04 Output | 5.1666e-05 | 5.1666e-05 | 5.1666e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.22 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5689 ave 5689 max 5689 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: 223494 ave 223494 max 223494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223494 Ave neighs/atom = 55.8735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433838758507, Press = -1.20103765077865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13159.196 -13159.196 -13295.979 -13295.979 264.61519 264.61519 67158.434 67158.434 1062.0903 1062.0903 44000 -13152.117 -13152.117 -13294.094 -13294.094 274.66431 274.66431 67264.052 67264.052 148.6927 148.6927 Loop time of 54.3429 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.095 hours/ns, 18.402 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.19 | 54.19 | 54.19 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021391 | 0.021391 | 0.021391 | 0.0 | 0.04 Output | 5.1337e-05 | 5.1337e-05 | 5.1337e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5738 ave 5738 max 5738 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: 223522 ave 223522 max 223522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223522 Ave neighs/atom = 55.8805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39995791092, Press = -1.67687088532206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13152.117 -13152.117 -13294.094 -13294.094 274.66431 274.66431 67264.052 67264.052 148.6927 148.6927 45000 -13154.966 -13154.966 -13295.562 -13295.562 271.99119 271.99119 67292.426 67292.426 -179.12026 -179.12026 Loop time of 54.4027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.112 hours/ns, 18.381 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.249 | 54.249 | 54.249 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02139 | 0.02139 | 0.02139 | 0.0 | 0.04 Output | 4.3061e-05 | 4.3061e-05 | 4.3061e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5702 ave 5702 max 5702 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: 223384 ave 223384 max 223384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223384 Ave neighs/atom = 55.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.394063182534, Press = -0.9341401963929 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13154.966 -13154.966 -13295.562 -13295.562 271.99119 271.99119 67292.426 67292.426 -179.12026 -179.12026 46000 -13151.931 -13151.931 -13292.927 -13292.927 272.76662 272.76662 67317.554 67317.554 -317.76954 -317.76954 Loop time of 54.2754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.077 hours/ns, 18.425 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.122 | 54.122 | 54.122 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021548 | 0.021548 | 0.021548 | 0.0 | 0.04 Output | 5.4472e-05 | 5.4472e-05 | 5.4472e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5739 ave 5739 max 5739 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: 222898 ave 222898 max 222898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222898 Ave neighs/atom = 55.7245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.429001343736, Press = -0.623036784667508 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13151.931 -13151.931 -13292.927 -13292.927 272.76662 272.76662 67317.554 67317.554 -317.76954 -317.76954 47000 -13154.778 -13154.778 -13295.963 -13295.963 273.13238 273.13238 67320.553 67320.553 -501.70823 -501.70823 Loop time of 54.4047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.112 hours/ns, 18.381 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.252 | 54.252 | 54.252 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021116 | 0.021116 | 0.021116 | 0.0 | 0.04 Output | 5.5625e-05 | 5.5625e-05 | 5.5625e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.22 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5688 ave 5688 max 5688 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: 222956 ave 222956 max 222956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222956 Ave neighs/atom = 55.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448345165948, Press = -0.358837302801664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13154.778 -13154.778 -13295.963 -13295.963 273.13238 273.13238 67320.553 67320.553 -501.70823 -501.70823 48000 -13152.5 -13152.5 -13290.965 -13290.965 267.86822 267.86822 67332.154 67332.154 -490.02598 -490.02598 Loop time of 54.3929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.109 hours/ns, 18.385 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.24 | 54.24 | 54.24 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021295 | 0.021295 | 0.021295 | 0.0 | 0.04 Output | 5.4903e-05 | 5.4903e-05 | 5.4903e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5723 ave 5723 max 5723 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: 222774 ave 222774 max 222774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222774 Ave neighs/atom = 55.6935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442171786885, Press = -0.190521688891256 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13152.5 -13152.5 -13290.965 -13290.965 267.86822 267.86822 67332.154 67332.154 -490.02598 -490.02598 49000 -13155.844 -13155.844 -13295.872 -13295.872 270.89354 270.89354 67327.938 67327.938 -599.10745 -599.10745 Loop time of 54.4632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.129 hours/ns, 18.361 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.31 | 54.31 | 54.31 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021209 | 0.021209 | 0.021209 | 0.0 | 0.04 Output | 5.4903e-05 | 5.4903e-05 | 5.4903e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5690 ave 5690 max 5690 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: 223246 ave 223246 max 223246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223246 Ave neighs/atom = 55.8115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427893329442, Press = 0.717871046907459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13155.844 -13155.844 -13295.872 -13295.872 270.89354 270.89354 67327.938 67327.938 -599.10745 -599.10745 50000 -13152.95 -13152.95 -13296.12 -13296.12 276.97113 276.97113 67243.009 67243.009 394.34565 394.34565 Loop time of 54.4497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.125 hours/ns, 18.366 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.297 | 54.297 | 54.297 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021232 | 0.021232 | 0.021232 | 0.0 | 0.04 Output | 5.4251e-05 | 5.4251e-05 | 5.4251e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5735 ave 5735 max 5735 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: 222668 ave 222668 max 222668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222668 Ave neighs/atom = 55.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428758594545, Press = 0.684417286562976 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13152.95 -13152.95 -13296.12 -13296.12 276.97113 276.97113 67243.009 67243.009 394.34565 394.34565 51000 -13154.942 -13154.942 -13296.549 -13296.549 273.94812 273.94812 67197.141 67197.141 749.60101 749.60101 Loop time of 54.4253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.118 hours/ns, 18.374 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.272 | 54.272 | 54.272 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021461 | 0.021461 | 0.021461 | 0.0 | 0.04 Output | 5.5143e-05 | 5.5143e-05 | 5.5143e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5740 ave 5740 max 5740 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: 222784 ave 222784 max 222784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222784 Ave neighs/atom = 55.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432733519483, Press = 0.000379892273511048 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13154.942 -13154.942 -13296.549 -13296.549 273.94812 273.94812 67197.141 67197.141 749.60101 749.60101 52000 -13150.548 -13150.548 -13291.356 -13291.356 272.40346 272.40346 67229.128 67229.128 634.34836 634.34836 Loop time of 54.3895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.108 hours/ns, 18.386 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.236 | 54.236 | 54.236 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021261 | 0.021261 | 0.021261 | 0.0 | 0.04 Output | 5.4964e-05 | 5.4964e-05 | 5.4964e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731 ave 5731 max 5731 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: 223092 ave 223092 max 223092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223092 Ave neighs/atom = 55.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461702720983, Press = -0.436830420120319 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13150.548 -13150.548 -13291.356 -13291.356 272.40346 272.40346 67229.128 67229.128 634.34836 634.34836 53000 -13156.561 -13156.561 -13297.821 -13297.821 273.27699 273.27699 67241.664 67241.664 204.64141 204.64141 Loop time of 54.5333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.148 hours/ns, 18.337 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.38 | 54.38 | 54.38 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021421 | 0.021421 | 0.021421 | 0.0 | 0.04 Output | 5.335e-05 | 5.335e-05 | 5.335e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 223460 ave 223460 max 223460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223460 Ave neighs/atom = 55.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.463692850889, Press = -0.60659637230028 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13156.561 -13156.561 -13297.821 -13297.821 273.27699 273.27699 67241.664 67241.664 204.64141 204.64141 54000 -13150.961 -13150.961 -13295.771 -13295.771 280.14328 280.14328 67297.95 67297.95 -204.26638 -204.26638 Loop time of 54.5016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.139 hours/ns, 18.348 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.349 | 54.349 | 54.349 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021234 | 0.021234 | 0.021234 | 0.0 | 0.04 Output | 5.2508e-05 | 5.2508e-05 | 5.2508e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 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: 222958 ave 222958 max 222958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222958 Ave neighs/atom = 55.7395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.473524445428, Press = -0.557867864449254 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13150.961 -13150.961 -13295.771 -13295.771 280.14328 280.14328 67297.95 67297.95 -204.26638 -204.26638 55000 -13154.554 -13154.554 -13293.804 -13293.804 269.38674 269.38674 67302.787 67302.787 -306.25178 -306.25178 Loop time of 54.3349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.093 hours/ns, 18.404 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.182 | 54.182 | 54.182 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021288 | 0.021288 | 0.021288 | 0.0 | 0.04 Output | 5.0374e-05 | 5.0374e-05 | 5.0374e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5726 ave 5726 max 5726 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: 222698 ave 222698 max 222698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222698 Ave neighs/atom = 55.6745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.465172840193, Press = -0.530528508391243 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13154.554 -13154.554 -13293.804 -13293.804 269.38674 269.38674 67302.787 67302.787 -306.25178 -306.25178 56000 -13154.196 -13154.196 -13293.261 -13293.261 269.03181 269.03181 67321.84 67321.84 -489.89737 -489.89737 Loop time of 54.3457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.096 hours/ns, 18.401 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.193 | 54.193 | 54.193 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021182 | 0.021182 | 0.021182 | 0.0 | 0.04 Output | 4.4704e-05 | 4.4704e-05 | 4.4704e-05 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5706 ave 5706 max 5706 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: 222864 ave 222864 max 222864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222864 Ave neighs/atom = 55.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.453013700107, Press = -0.491568326331183 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13154.196 -13154.196 -13293.261 -13293.261 269.03181 269.03181 67321.84 67321.84 -489.89737 -489.89737 57000 -13156.211 -13156.211 -13296.723 -13296.723 271.82996 271.82996 67356.017 67356.017 -968.62394 -968.62394 Loop time of 54.4726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.131 hours/ns, 18.358 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.319 | 54.319 | 54.319 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021164 | 0.021164 | 0.021164 | 0.0 | 0.04 Output | 5.2819e-05 | 5.2819e-05 | 5.2819e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5679 ave 5679 max 5679 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: 223298 ave 223298 max 223298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223298 Ave neighs/atom = 55.8245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466748343777, Press = -0.295351143276599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13156.211 -13156.211 -13296.723 -13296.723 271.82996 271.82996 67356.017 67356.017 -968.62394 -968.62394 58000 -13151.299 -13151.299 -13294.117 -13294.117 276.29193 276.29193 67372.511 67372.511 -965.97487 -965.97487 Loop time of 54.2727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.076 hours/ns, 18.425 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.119 | 54.119 | 54.119 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021404 | 0.021404 | 0.021404 | 0.0 | 0.04 Output | 5.5444e-05 | 5.5444e-05 | 5.5444e-05 | 0.0 | 0.00 Modify | 0.12168 | 0.12168 | 0.12168 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721 ave 5721 max 5721 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: 222622 ave 222622 max 222622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222622 Ave neighs/atom = 55.6555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.478826088172, Press = 0.347291620678065 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13151.299 -13151.299 -13294.117 -13294.117 276.29193 276.29193 67372.511 67372.511 -965.97487 -965.97487 59000 -13156.687 -13156.687 -13296.936 -13296.936 271.32175 271.32175 67274.77 67274.77 -204.91903 -204.91903 Loop time of 54.3399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.094 hours/ns, 18.403 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.186 | 54.186 | 54.186 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021342 | 0.021342 | 0.021342 | 0.0 | 0.04 Output | 5.3971e-05 | 5.3971e-05 | 5.3971e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5729 ave 5729 max 5729 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: 222764 ave 222764 max 222764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222764 Ave neighs/atom = 55.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.482160399952, Press = 0.407832192914827 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13156.687 -13156.687 -13296.936 -13296.936 271.32175 271.32175 67274.77 67274.77 -204.91903 -204.91903 60000 -13156.264 -13156.264 -13298.231 -13298.231 274.64593 274.64593 67223.854 67223.854 421.21162 421.21162 Loop time of 54.3397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.094 hours/ns, 18.403 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.186 | 54.186 | 54.186 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.04 Output | 5.2188e-05 | 5.2188e-05 | 5.2188e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714 ave 5714 max 5714 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: 222810 ave 222810 max 222810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222810 Ave neighs/atom = 55.7025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.488701665846, Press = -0.00408767471205171 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13156.264 -13156.264 -13298.231 -13298.231 274.64593 274.64593 67223.854 67223.854 421.21162 421.21162 61000 -13151.028 -13151.028 -13294.776 -13294.776 278.09008 278.09008 67211.396 67211.396 728.82471 728.82471 Loop time of 54.4629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.129 hours/ns, 18.361 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.31 | 54.31 | 54.31 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021242 | 0.021242 | 0.021242 | 0.0 | 0.04 Output | 5.292e-05 | 5.292e-05 | 5.292e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5703 ave 5703 max 5703 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: 222926 ave 222926 max 222926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222926 Ave neighs/atom = 55.7315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.49957944753, Press = -0.18545228138279 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13151.028 -13151.028 -13294.776 -13294.776 278.09008 278.09008 67211.396 67211.396 728.82471 728.82471 62000 -13154.927 -13154.927 -13294.077 -13294.077 269.19494 269.19494 67196.134 67196.134 779.76822 779.76822 Loop time of 54.4325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.120 hours/ns, 18.371 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.279 | 54.279 | 54.279 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02126 | 0.02126 | 0.02126 | 0.0 | 0.04 Output | 8.4448e-05 | 8.4448e-05 | 8.4448e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5718 ave 5718 max 5718 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: 223148 ave 223148 max 223148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223148 Ave neighs/atom = 55.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.488081372637, Press = -0.498991288153263 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13154.927 -13154.927 -13294.077 -13294.077 269.19494 269.19494 67196.134 67196.134 779.76822 779.76822 63000 -13156.03 -13156.03 -13295.878 -13295.878 270.54491 270.54491 67240.107 67240.107 255.15992 255.15992 Loop time of 54.4115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.114 hours/ns, 18.378 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.258 | 54.258 | 54.258 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021353 | 0.021353 | 0.021353 | 0.0 | 0.04 Output | 5.1026e-05 | 5.1026e-05 | 5.1026e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.22 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5704 ave 5704 max 5704 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: 223704 ave 223704 max 223704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223704 Ave neighs/atom = 55.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.476980718445, Press = -0.689308510039651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13156.03 -13156.03 -13295.878 -13295.878 270.54491 270.54491 67240.107 67240.107 255.15992 255.15992 64000 -13150.827 -13150.827 -13293.295 -13293.295 275.61494 275.61494 67353.837 67353.837 -689.18337 -689.18337 Loop time of 54.4442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.123 hours/ns, 18.367 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.291 | 54.291 | 54.291 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021274 | 0.021274 | 0.021274 | 0.0 | 0.04 Output | 5.1397e-05 | 5.1397e-05 | 5.1397e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705 ave 5705 max 5705 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: 222930 ave 222930 max 222930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222930 Ave neighs/atom = 55.7325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452486268663, Press = -1.03448187103542 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13150.827 -13150.827 -13293.295 -13293.295 275.61494 275.61494 67353.837 67353.837 -689.18337 -689.18337 65000 -13155.124 -13155.124 -13293.967 -13293.967 268.60283 268.60283 67367.418 67367.418 -942.93248 -942.93248 Loop time of 54.4217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.117 hours/ns, 18.375 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.268 | 54.268 | 54.268 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021332 | 0.021332 | 0.021332 | 0.0 | 0.04 Output | 5.5154e-05 | 5.5154e-05 | 5.5154e-05 | 0.0 | 0.00 Modify | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5717 ave 5717 max 5717 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: 222836 ave 222836 max 222836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222836 Ave neighs/atom = 55.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.453240550201, Press = -0.457587524528551 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13155.124 -13155.124 -13293.967 -13293.967 268.60283 268.60283 67367.418 67367.418 -942.93248 -942.93248 66000 -13150.998 -13150.998 -13294.075 -13294.075 276.79072 276.79072 67313.203 67313.203 -340.96778 -340.96778 Loop time of 54.3405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.095 hours/ns, 18.402 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.187 | 54.187 | 54.187 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02136 | 0.02136 | 0.02136 | 0.0 | 0.04 Output | 3.5096e-05 | 3.5096e-05 | 3.5096e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694 ave 5694 max 5694 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: 222894 ave 222894 max 222894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222894 Ave neighs/atom = 55.7235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.475789788765, Press = -0.151426043603088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13150.998 -13150.998 -13294.075 -13294.075 276.79072 276.79072 67313.203 67313.203 -340.96778 -340.96778 67000 -13154.303 -13154.303 -13295.36 -13295.36 272.88328 272.88328 67290.632 67290.632 -231.0006 -231.0006 Loop time of 54.4771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.133 hours/ns, 18.356 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.324 | 54.324 | 54.324 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021234 | 0.021234 | 0.021234 | 0.0 | 0.04 Output | 5.4112e-05 | 5.4112e-05 | 5.4112e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5688 ave 5688 max 5688 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: 223028 ave 223028 max 223028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223028 Ave neighs/atom = 55.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.478642386931, Press = -0.0444240780118392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13154.303 -13154.303 -13295.36 -13295.36 272.88328 272.88328 67290.632 67290.632 -231.0006 -231.0006 68000 -13154.055 -13154.055 -13295.575 -13295.575 273.78064 273.78064 67283.855 67283.855 -151.35091 -151.35091 Loop time of 54.5548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.330 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.402 | 54.402 | 54.402 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02122 | 0.02122 | 0.02122 | 0.0 | 0.04 Output | 5.5675e-05 | 5.5675e-05 | 5.5675e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5681 ave 5681 max 5681 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: 223078 ave 223078 max 223078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223078 Ave neighs/atom = 55.7695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.503318107862, Press = 0.0101885731106313 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13154.055 -13154.055 -13295.575 -13295.575 273.78064 273.78064 67283.855 67283.855 -151.35091 -151.35091 69000 -13151.207 -13151.207 -13292.841 -13292.841 274.00217 274.00217 67246.033 67246.033 396.03885 396.03885 Loop time of 54.3946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.110 hours/ns, 18.384 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.241 | 54.241 | 54.241 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021495 | 0.021495 | 0.021495 | 0.0 | 0.04 Output | 5.3039e-05 | 5.3039e-05 | 5.3039e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5709 ave 5709 max 5709 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: 223172 ave 223172 max 223172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223172 Ave neighs/atom = 55.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.498818308881, Press = 0.464763126834414 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13151.207 -13151.207 -13292.841 -13292.841 274.00217 274.00217 67246.033 67246.033 396.03885 396.03885 70000 -13155.377 -13155.377 -13297.549 -13297.549 275.03997 275.03997 67172.712 67172.712 1001.2765 1001.2765 Loop time of 54.4819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.134 hours/ns, 18.355 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.329 | 54.329 | 54.329 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 0.04 Output | 5.3961e-05 | 5.3961e-05 | 5.3961e-05 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5687 ave 5687 max 5687 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: 223238 ave 223238 max 223238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223238 Ave neighs/atom = 55.8095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.511972835701, Press = -0.017638341555172 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13155.377 -13155.377 -13297.549 -13297.549 275.03997 275.03997 67172.712 67172.712 1001.2765 1001.2765 71000 -13151.912 -13151.912 -13295.718 -13295.718 278.20234 278.20234 67216.136 67216.136 676.11494 676.11494 Loop time of 54.4749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.132 hours/ns, 18.357 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.321 | 54.321 | 54.321 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02134 | 0.02134 | 0.02134 | 0.0 | 0.04 Output | 5.353e-05 | 5.353e-05 | 5.353e-05 | 0.0 | 0.00 Modify | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5691 ave 5691 max 5691 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: 223376 ave 223376 max 223376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223376 Ave neighs/atom = 55.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.488544888172, Press = -0.248032758650606 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13151.912 -13151.912 -13295.718 -13295.718 278.20234 278.20234 67216.136 67216.136 676.11494 676.11494 72000 -13153.903 -13153.903 -13296.56 -13296.56 275.9791 275.9791 67228.626 67228.626 462.0741 462.0741 Loop time of 54.5357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.149 hours/ns, 18.337 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.382 | 54.382 | 54.382 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021322 | 0.021322 | 0.021322 | 0.0 | 0.04 Output | 5.6807e-05 | 5.6807e-05 | 5.6807e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5722 ave 5722 max 5722 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: 223164 ave 223164 max 223164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223164 Ave neighs/atom = 55.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479404630471, Press = -0.471292165093968 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13153.903 -13153.903 -13296.56 -13296.56 275.9791 275.9791 67228.626 67228.626 462.0741 462.0741 73000 -13149.325 -13149.325 -13292.16 -13292.16 276.3226 276.3226 67291.971 67291.971 87.202387 87.202387 Loop time of 54.4539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.126 hours/ns, 18.364 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.301 | 54.301 | 54.301 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 0.04 Output | 5.2869e-05 | 5.2869e-05 | 5.2869e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715 ave 5715 max 5715 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: 223100 ave 223100 max 223100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223100 Ave neighs/atom = 55.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.476541914373, Press = -0.536685444320082 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13149.325 -13149.325 -13292.16 -13292.16 276.3226 276.3226 67291.971 67291.971 87.202387 87.202387 74000 -13157.195 -13157.195 -13295.067 -13295.067 266.72397 266.72397 67313.296 67313.296 -486.40758 -486.40758 Loop time of 54.5001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.139 hours/ns, 18.349 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.347 | 54.347 | 54.347 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021434 | 0.021434 | 0.021434 | 0.0 | 0.04 Output | 5.0725e-05 | 5.0725e-05 | 5.0725e-05 | 0.0 | 0.00 Modify | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5699 ave 5699 max 5699 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: 223232 ave 223232 max 223232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223232 Ave neighs/atom = 55.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.487720029299, Press = -0.69293247846044 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13157.195 -13157.195 -13295.067 -13295.067 266.72397 266.72397 67313.296 67313.296 -486.40758 -486.40758 75000 -13154.105 -13154.105 -13294.658 -13294.658 271.90895 271.90895 67399.503 67399.503 -1325.57 -1325.57 Loop time of 54.3856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.107 hours/ns, 18.387 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.232 | 54.232 | 54.232 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021382 | 0.021382 | 0.021382 | 0.0 | 0.04 Output | 5.2328e-05 | 5.2328e-05 | 5.2328e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730 ave 5730 max 5730 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: 222922 ave 222922 max 222922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222922 Ave neighs/atom = 55.7305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.496088514869, Press = -0.49460930050521 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13154.105 -13154.105 -13294.658 -13294.658 271.90895 271.90895 67399.503 67399.503 -1325.57 -1325.57 76000 -13158.27 -13158.27 -13298.519 -13298.519 271.32134 271.32134 67313.769 67313.769 -604.54034 -604.54034 Loop time of 54.329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.091 hours/ns, 18.406 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.176 | 54.176 | 54.176 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 0.04 Output | 4.9393e-05 | 4.9393e-05 | 4.9393e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.22 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 5677 max 5677 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: 222656 ave 222656 max 222656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222656 Ave neighs/atom = 55.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.504889407855, Press = -0.0669332678213893 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13158.27 -13158.27 -13298.519 -13298.519 271.32134 271.32134 67313.769 67313.769 -604.54034 -604.54034 77000 -13151.869 -13151.869 -13295.764 -13295.764 278.37397 278.37397 67302.568 67302.568 -263.87126 -263.87126 Loop time of 54.3598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.100 hours/ns, 18.396 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.207 | 54.207 | 54.207 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021311 | 0.021311 | 0.021311 | 0.0 | 0.04 Output | 3.6018e-05 | 3.6018e-05 | 3.6018e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5718 ave 5718 max 5718 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: 222618 ave 222618 max 222618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222618 Ave neighs/atom = 55.6545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.487238138823, Press = -0.0582326233461436 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13151.869 -13151.869 -13295.764 -13295.764 278.37397 278.37397 67302.568 67302.568 -263.87126 -263.87126 78000 -13154.498 -13154.498 -13296.155 -13296.155 274.044 274.044 67281.85 67281.85 -174.81953 -174.81953 Loop time of 54.4214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.117 hours/ns, 18.375 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.268 | 54.268 | 54.268 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021419 | 0.021419 | 0.021419 | 0.0 | 0.04 Output | 5.6346e-05 | 5.6346e-05 | 5.6346e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5706 ave 5706 max 5706 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: 222950 ave 222950 max 222950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222950 Ave neighs/atom = 55.7375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457157910916, Press = -0.136461299083303 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13154.498 -13154.498 -13296.155 -13296.155 274.044 274.044 67281.85 67281.85 -174.81953 -174.81953 79000 -13151.265 -13151.265 -13293.501 -13293.501 275.16484 275.16484 67270.805 67270.805 135.29089 135.29089 Loop time of 54.4095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.114 hours/ns, 18.379 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.256 | 54.256 | 54.256 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02128 | 0.02128 | 0.02128 | 0.0 | 0.04 Output | 5.0365e-05 | 5.0365e-05 | 5.0365e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 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: 223060 ave 223060 max 223060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223060 Ave neighs/atom = 55.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445247510947, Press = -0.0994742326656124 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13151.265 -13151.265 -13293.501 -13293.501 275.16484 275.16484 67270.805 67270.805 135.29089 135.29089 80000 -13157.122 -13157.122 -13297.999 -13297.999 272.53578 272.53578 67186.733 67186.733 742.59926 742.59926 Loop time of 54.4883 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.136 hours/ns, 18.353 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.335 | 54.335 | 54.335 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 0.04 Output | 5.2589e-05 | 5.2589e-05 | 5.2589e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5683 ave 5683 max 5683 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: 223158 ave 223158 max 223158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223158 Ave neighs/atom = 55.7895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445600356936, Press = -0.0148410449775839 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13157.122 -13157.122 -13297.999 -13297.999 272.53578 272.53578 67186.733 67186.733 742.59926 742.59926 81000 -13149.125 -13149.125 -13293.843 -13293.843 279.96595 279.96595 67169.147 67169.147 1159.0391 1159.0391 Loop time of 54.3235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.090 hours/ns, 18.408 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.17 | 54.17 | 54.17 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 0.04 Output | 4.9302e-05 | 4.9302e-05 | 4.9302e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 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: 223156 ave 223156 max 223156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223156 Ave neighs/atom = 55.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.460340506131, Press = -0.34258598371747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13149.125 -13149.125 -13293.843 -13293.843 279.96595 279.96595 67169.147 67169.147 1159.0391 1159.0391 82000 -13157.471 -13157.471 -13295.462 -13295.462 266.95298 266.95298 67222.348 67222.348 441.25241 441.25241 Loop time of 54.4212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.117 hours/ns, 18.375 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.268 | 54.268 | 54.268 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021172 | 0.021172 | 0.021172 | 0.0 | 0.04 Output | 4.9573e-05 | 4.9573e-05 | 4.9573e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.22 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 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: 223620 ave 223620 max 223620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223620 Ave neighs/atom = 55.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457022093042, Press = -0.570653337840253 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13157.471 -13157.471 -13295.462 -13295.462 266.95298 266.95298 67222.348 67222.348 441.25241 441.25241 83000 -13154.246 -13154.246 -13296.057 -13296.057 274.34366 274.34366 67301.064 67301.064 -336.29134 -336.29134 Loop time of 54.4524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.126 hours/ns, 18.365 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.3 | 54.3 | 54.3 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02094 | 0.02094 | 0.02094 | 0.0 | 0.04 Output | 4.7068e-05 | 4.7068e-05 | 4.7068e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.22 Other | | 0.01029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5688 ave 5688 max 5688 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: 223464 ave 223464 max 223464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223464 Ave neighs/atom = 55.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.4517728827, Press = -0.425530513148574 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13154.246 -13154.246 -13296.057 -13296.057 274.34366 274.34366 67301.064 67301.064 -336.29134 -336.29134 84000 -13149.376 -13149.376 -13291.939 -13291.939 275.79744 275.79744 67333.021 67333.021 -362.46983 -362.46983 Loop time of 54.2479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.069 hours/ns, 18.434 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.095 | 54.095 | 54.095 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020933 | 0.020933 | 0.020933 | 0.0 | 0.04 Output | 4.6948e-05 | 4.6948e-05 | 4.6948e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.22 Other | | 0.01021 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5691 ave 5691 max 5691 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: 222826 ave 222826 max 222826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222826 Ave neighs/atom = 55.7065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461752272331, Press = -0.250009185764525 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13149.376 -13149.376 -13291.939 -13291.939 275.79744 275.79744 67333.021 67333.021 -362.46983 -362.46983 85000 -13154.642 -13154.642 -13295.78 -13295.78 273.04175 273.04175 67292.858 67292.858 -264.82179 -264.82179 Loop time of 54.4558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.127 hours/ns, 18.364 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.303 | 54.303 | 54.303 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020979 | 0.020979 | 0.020979 | 0.0 | 0.04 Output | 4.783e-05 | 4.783e-05 | 4.783e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.22 Other | | 0.01031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5685 ave 5685 max 5685 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: 223196 ave 223196 max 223196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223196 Ave neighs/atom = 55.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457663535602, Press = -0.239172787370393 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13154.642 -13154.642 -13295.78 -13295.78 273.04175 273.04175 67292.858 67292.858 -264.82179 -264.82179 86000 -13154.395 -13154.395 -13296.624 -13296.624 275.15222 275.15222 67280.831 67280.831 -118.61014 -118.61014 Loop time of 54.173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.048 hours/ns, 18.459 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.02 | 54.02 | 54.02 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02114 | 0.02114 | 0.02114 | 0.0 | 0.04 Output | 6.8168e-05 | 6.8168e-05 | 6.8168e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.22 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5726 ave 5726 max 5726 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: 222832 ave 222832 max 222832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222832 Ave neighs/atom = 55.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.449341946768, Press = -0.208450781237962 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13154.395 -13154.395 -13296.624 -13296.624 275.15222 275.15222 67280.831 67280.831 -118.61014 -118.61014 87000 -13157.475 -13157.475 -13298.106 -13298.106 272.06119 272.06119 67254.511 67254.511 12.712013 12.712013 Loop time of 54.3806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.106 hours/ns, 18.389 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.228 | 54.228 | 54.228 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021074 | 0.021074 | 0.021074 | 0.0 | 0.04 Output | 3.6248e-05 | 3.6248e-05 | 3.6248e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.22 Other | | 0.01031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5695 ave 5695 max 5695 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: 222854 ave 222854 max 222854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222854 Ave neighs/atom = 55.7135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434139538834, Press = -0.112162767815064 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13157.475 -13157.475 -13298.106 -13298.106 272.06119 272.06119 67254.511 67254.511 12.712013 12.712013 88000 -13154.027 -13154.027 -13295.678 -13295.678 274.03282 274.03282 67254.589 67254.589 212.91772 212.91772 Loop time of 54.2187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.061 hours/ns, 18.444 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.066 | 54.066 | 54.066 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020969 | 0.020969 | 0.020969 | 0.0 | 0.04 Output | 3.207e-05 | 3.207e-05 | 3.207e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.22 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731 ave 5731 max 5731 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: 223102 ave 223102 max 223102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223102 Ave neighs/atom = 55.7755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436006455366, Press = -0.201260775052088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13154.027 -13154.027 -13295.678 -13295.678 274.03282 274.03282 67254.589 67254.589 212.91772 212.91772 89000 -13154.244 -13154.244 -13294.961 -13294.961 272.22817 272.22817 67254.861 67254.861 208.10798 208.10798 Loop time of 54.2906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.081 hours/ns, 18.419 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.138 | 54.138 | 54.138 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021063 | 0.021063 | 0.021063 | 0.0 | 0.04 Output | 4.8581e-05 | 4.8581e-05 | 4.8581e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.22 Other | | 0.01014 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721 ave 5721 max 5721 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: 222952 ave 222952 max 222952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222952 Ave neighs/atom = 55.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432932023709, Press = -0.378384120150628 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13154.244 -13154.244 -13294.961 -13294.961 272.22817 272.22817 67254.861 67254.861 208.10798 208.10798 90000 -13155.723 -13155.723 -13296.803 -13296.803 272.92952 272.92952 67295.814 67295.814 -337.57749 -337.57749 Loop time of 54.2798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.078 hours/ns, 18.423 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.127 | 54.127 | 54.127 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021207 | 0.021207 | 0.021207 | 0.0 | 0.04 Output | 4.9373e-05 | 4.9373e-05 | 4.9373e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.22 Other | | 0.01015 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5723 ave 5723 max 5723 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: 223228 ave 223228 max 223228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223228 Ave neighs/atom = 55.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436121087678, Press = -0.65500573622991 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13155.723 -13155.723 -13296.803 -13296.803 272.92952 272.92952 67295.814 67295.814 -337.57749 -337.57749 91000 -13151.001 -13151.001 -13295.64 -13295.64 279.81395 279.81395 67379.801 67379.801 -1057.4353 -1057.4353 Loop time of 54.3134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.087 hours/ns, 18.412 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.161 | 54.161 | 54.161 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020895 | 0.020895 | 0.020895 | 0.0 | 0.04 Output | 4.8351e-05 | 4.8351e-05 | 4.8351e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.22 Other | | 0.0103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5664 ave 5664 max 5664 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: 222654 ave 222654 max 222654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222654 Ave neighs/atom = 55.6635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446573930197, Press = -0.493565753415561 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13151.001 -13151.001 -13295.64 -13295.64 279.81395 279.81395 67379.801 67379.801 -1057.4353 -1057.4353 92000 -13156.808 -13156.808 -13295.434 -13295.434 268.18132 268.18132 67339.717 67339.717 -807.03335 -807.03335 Loop time of 54.3213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.089 hours/ns, 18.409 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.169 | 54.169 | 54.169 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020995 | 0.020995 | 0.020995 | 0.0 | 0.04 Output | 4.8321e-05 | 4.8321e-05 | 4.8321e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5722 ave 5722 max 5722 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: 222706 ave 222706 max 222706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222706 Ave neighs/atom = 55.6765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448783677665, Press = -0.212098175984301 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13156.808 -13156.808 -13295.434 -13295.434 268.18132 268.18132 67339.717 67339.717 -807.03335 -807.03335 93000 -13150.463 -13150.463 -13295.171 -13295.171 279.94621 279.94621 67334.235 67334.235 -579.72114 -579.72114 Loop time of 54.259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.072 hours/ns, 18.430 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.107 | 54.107 | 54.107 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020985 | 0.020985 | 0.020985 | 0.0 | 0.04 Output | 4.7329e-05 | 4.7329e-05 | 4.7329e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.22 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728 ave 5728 max 5728 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: 222920 ave 222920 max 222920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222920 Ave neighs/atom = 55.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461708455207, Press = -0.0535809897418463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13150.463 -13150.463 -13295.171 -13295.171 279.94621 279.94621 67334.235 67334.235 -579.72114 -579.72114 94000 -13155.426 -13155.426 -13297.927 -13297.927 275.67625 275.67625 67265.115 67265.115 -19.071254 -19.071254 Loop time of 54.2774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.077 hours/ns, 18.424 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.125 | 54.125 | 54.125 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021011 | 0.021011 | 0.021011 | 0.0 | 0.04 Output | 4.8632e-05 | 4.8632e-05 | 4.8632e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.22 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721 ave 5721 max 5721 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: 222834 ave 222834 max 222834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222834 Ave neighs/atom = 55.7085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.45910129509, Press = -0.111156964367714 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13155.426 -13155.426 -13297.927 -13297.927 275.67625 275.67625 67265.115 67265.115 -19.071254 -19.071254 95000 -13156.12 -13156.12 -13296.963 -13296.963 272.47111 272.47111 67236.664 67236.664 269.11141 269.11141 Loop time of 54.3402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.094 hours/ns, 18.403 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.187 | 54.187 | 54.187 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021064 | 0.021064 | 0.021064 | 0.0 | 0.04 Output | 5.0404e-05 | 5.0404e-05 | 5.0404e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.22 Other | | 0.01031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705 ave 5705 max 5705 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: 222886 ave 222886 max 222886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222886 Ave neighs/atom = 55.7215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466395275519, Press = -0.228383133812421 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13156.12 -13156.12 -13296.963 -13296.963 272.47111 272.47111 67236.664 67236.664 269.11141 269.11141 96000 -13153.209 -13153.209 -13293.509 -13293.509 271.41927 271.41927 67256.329 67256.329 242.15584 242.15584 Loop time of 54.3614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.100 hours/ns, 18.395 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.209 | 54.209 | 54.209 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021108 | 0.021108 | 0.021108 | 0.0 | 0.04 Output | 4.5676e-05 | 4.5676e-05 | 4.5676e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 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: 222920 ave 222920 max 222920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222920 Ave neighs/atom = 55.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458848692808, Press = -0.347864214199321 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13153.209 -13153.209 -13293.509 -13293.509 271.41927 271.41927 67256.329 67256.329 242.15584 242.15584 97000 -13157.01 -13157.01 -13298.88 -13298.88 274.45699 274.45699 67263.581 67263.581 -93.003207 -93.003207 Loop time of 54.3753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.104 hours/ns, 18.391 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.223 | 54.223 | 54.223 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020884 | 0.020884 | 0.020884 | 0.0 | 0.04 Output | 4.1337e-05 | 4.1337e-05 | 4.1337e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705 ave 5705 max 5705 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: 223350 ave 223350 max 223350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223350 Ave neighs/atom = 55.8375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456810223138, Press = -0.596249322813089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13157.01 -13157.01 -13298.88 -13298.88 274.45699 274.45699 67263.581 67263.581 -93.003207 -93.003207 98000 -13149.983 -13149.983 -13293.361 -13293.361 277.37559 277.37559 67383.41 67383.41 -989.93875 -989.93875 Loop time of 54.3422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.095 hours/ns, 18.402 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.19 | 54.19 | 54.19 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020938 | 0.020938 | 0.020938 | 0.0 | 0.04 Output | 3.2011e-05 | 3.2011e-05 | 3.2011e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.22 Other | | 0.0103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711 ave 5711 max 5711 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: 222768 ave 222768 max 222768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222768 Ave neighs/atom = 55.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470783770869, Press = -0.514836044979798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13149.983 -13149.983 -13293.361 -13293.361 277.37559 277.37559 67383.41 67383.41 -989.93875 -989.93875 99000 -13154.579 -13154.579 -13294.888 -13294.888 271.43827 271.43827 67335.663 67335.663 -654.49049 -654.49049 Loop time of 54.3981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.111 hours/ns, 18.383 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.246 | 54.246 | 54.246 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020943 | 0.020943 | 0.020943 | 0.0 | 0.04 Output | 4.9774e-05 | 4.9774e-05 | 4.9774e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.22 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715 ave 5715 max 5715 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: 222996 ave 222996 max 222996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222996 Ave neighs/atom = 55.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.47227322168, Press = -0.227836919990927 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13154.579 -13154.579 -13294.888 -13294.888 271.43827 271.43827 67335.663 67335.663 -654.49049 -654.49049 100000 -13150.654 -13150.654 -13294.131 -13294.131 277.56694 277.56694 67311.559 67311.559 -284.0041 -284.0041 Loop time of 54.2701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.075 hours/ns, 18.426 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.117 | 54.117 | 54.117 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021077 | 0.021077 | 0.021077 | 0.0 | 0.04 Output | 4.8572e-05 | 4.8572e-05 | 4.8572e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 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: 222790 ave 222790 max 222790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222790 Ave neighs/atom = 55.6975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.489818118411, Press = -0.0937551674458437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13150.654 -13150.654 -13294.131 -13294.131 277.56694 277.56694 67311.559 67311.559 -284.0041 -284.0041 101000 -13152.835 -13152.835 -13293.411 -13293.411 271.95308 271.95308 67287.59 67287.59 -68.076435 -68.076435 Loop time of 54.2878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.080 hours/ns, 18.420 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.135 | 54.135 | 54.135 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020959 | 0.020959 | 0.020959 | 0.0 | 0.04 Output | 4.8381e-05 | 4.8381e-05 | 4.8381e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.22 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694 ave 5694 max 5694 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: 222780 ave 222780 max 222780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222780 Ave neighs/atom = 55.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.487173758205, Press = -0.0382606876415204 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13152.835 -13152.835 -13293.411 -13293.411 271.95308 271.95308 67287.59 67287.59 -68.076435 -68.076435 102000 -13156.963 -13156.963 -13297.331 -13297.331 271.55102 271.55102 67219.272 67219.272 386.97413 386.97413 Loop time of 54.4251 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.118 hours/ns, 18.374 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.272 | 54.272 | 54.272 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021166 | 0.021166 | 0.021166 | 0.0 | 0.04 Output | 4.9132e-05 | 4.9132e-05 | 4.9132e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.22 Other | | 0.01025 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698 ave 5698 max 5698 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: 223234 ave 223234 max 223234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223234 Ave neighs/atom = 55.8085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492299309081, Press = -0.106446224218581 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13156.963 -13156.963 -13297.331 -13297.331 271.55102 271.55102 67219.272 67219.272 386.97413 386.97413 103000 -13153.021 -13153.021 -13296.281 -13296.281 277.14698 277.14698 67179.159 67179.159 1003.5096 1003.5096 Loop time of 54.3772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.105 hours/ns, 18.390 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.225 | 54.225 | 54.225 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020869 | 0.020869 | 0.020869 | 0.0 | 0.04 Output | 4.778e-05 | 4.778e-05 | 4.778e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.22 Other | | 0.01028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5699 ave 5699 max 5699 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: 223194 ave 223194 max 223194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223194 Ave neighs/atom = 55.7985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.47647236852, Press = -0.330269133562135 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13153.021 -13153.021 -13296.281 -13296.281 277.14698 277.14698 67179.159 67179.159 1003.5096 1003.5096 104000 -13154.903 -13154.903 -13296.661 -13296.661 274.24082 274.24082 67212.882 67212.882 645.55388 645.55388 Loop time of 54.4067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.113 hours/ns, 18.380 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.254 | 54.254 | 54.254 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021175 | 0.021175 | 0.021175 | 0.0 | 0.04 Output | 4.8521e-05 | 4.8521e-05 | 4.8521e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5747 ave 5747 max 5747 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: 223360 ave 223360 max 223360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223360 Ave neighs/atom = 55.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.465324666384, Press = -0.595853386402113 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13154.903 -13154.903 -13296.661 -13296.661 274.24082 274.24082 67212.882 67212.882 645.55388 645.55388 105000 -13149.54 -13149.54 -13294.007 -13294.007 279.48112 279.48112 67315.645 67315.645 -231.97309 -231.97309 Loop time of 54.4636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.129 hours/ns, 18.361 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.311 | 54.311 | 54.311 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021029 | 0.021029 | 0.021029 | 0.0 | 0.04 Output | 4.5806e-05 | 4.5806e-05 | 4.5806e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 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: 223240 ave 223240 max 223240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223240 Ave neighs/atom = 55.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.464106294022, Press = -0.448262009084071 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13149.54 -13149.54 -13294.007 -13294.007 279.48112 279.48112 67315.645 67315.645 -231.97309 -231.97309 106000 -13154.324 -13154.324 -13295.849 -13295.849 273.7896 273.7896 67313.018 67313.018 -424.78453 -424.78453 Loop time of 54.3244 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.090 hours/ns, 18.408 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.172 | 54.172 | 54.172 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020989 | 0.020989 | 0.020989 | 0.0 | 0.04 Output | 4.8932e-05 | 4.8932e-05 | 4.8932e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.22 Other | | 0.01029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5707 ave 5707 max 5707 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: 222936 ave 222936 max 222936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222936 Ave neighs/atom = 55.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471351427262, Press = -0.303860872958426 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13154.324 -13154.324 -13295.849 -13295.849 273.7896 273.7896 67313.018 67313.018 -424.78453 -424.78453 107000 -13154.681 -13154.681 -13294.237 -13294.237 269.98004 269.98004 67339.31 67339.31 -637.01455 -637.01455 Loop time of 54.4687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.130 hours/ns, 18.359 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.316 | 54.316 | 54.316 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021014 | 0.021014 | 0.021014 | 0.0 | 0.04 Output | 4.4032e-05 | 4.4032e-05 | 4.4032e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.22 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730 ave 5730 max 5730 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: 222668 ave 222668 max 222668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222668 Ave neighs/atom = 55.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467474395338, Press = -0.182450728068596 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13154.681 -13154.681 -13294.237 -13294.237 269.98004 269.98004 67339.31 67339.31 -637.01455 -637.01455 108000 -13156.464 -13156.464 -13297.813 -13297.813 273.44925 273.44925 67316.656 67316.656 -584.9952 -584.9952 Loop time of 54.3172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.088 hours/ns, 18.410 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.165 | 54.165 | 54.165 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020902 | 0.020902 | 0.020902 | 0.0 | 0.04 Output | 3.5456e-05 | 3.5456e-05 | 3.5456e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.22 Other | | 0.01028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5690 ave 5690 max 5690 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: 222872 ave 222872 max 222872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222872 Ave neighs/atom = 55.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.447433901309, Press = 0.0164467047863499 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13156.464 -13156.464 -13297.813 -13297.813 273.44925 273.44925 67316.656 67316.656 -584.9952 -584.9952 109000 -13151.544 -13151.544 -13294.779 -13294.779 277.09707 277.09707 67305.677 67305.677 -315.41879 -315.41879 Loop time of 54.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.081 hours/ns, 18.420 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.137 | 54.137 | 54.137 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021212 | 0.021212 | 0.021212 | 0.0 | 0.04 Output | 2.9174e-05 | 2.9174e-05 | 2.9174e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.22 Other | | 0.01024 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5738 ave 5738 max 5738 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: 222700 ave 222700 max 222700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222700 Ave neighs/atom = 55.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.441786442577, Press = 0.131217429302949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13151.544 -13151.544 -13294.779 -13294.779 277.09707 277.09707 67305.677 67305.677 -315.41879 -315.41879 110000 -13150.388 -13150.388 -13294.027 -13294.027 277.87899 277.87899 67250.907 67250.907 355.92718 355.92718 Loop time of 54.4271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.119 hours/ns, 18.373 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.274 | 54.274 | 54.274 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021216 | 0.021216 | 0.021216 | 0.0 | 0.04 Output | 4.2139e-05 | 4.2139e-05 | 4.2139e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.22 Other | | 0.0101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705 ave 5705 max 5705 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: 223156 ave 223156 max 223156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223156 Ave neighs/atom = 55.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443292042072, Press = 0.122292496165333 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13150.388 -13150.388 -13294.027 -13294.027 277.87899 277.87899 67250.907 67250.907 355.92718 355.92718 111000 -13155.759 -13155.759 -13297.885 -13297.885 274.95226 274.95226 67186.196 67186.196 797.7994 797.7994 Loop time of 54.3156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.088 hours/ns, 18.411 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.163 | 54.163 | 54.163 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021318 | 0.021318 | 0.021318 | 0.0 | 0.04 Output | 4.3451e-05 | 4.3451e-05 | 4.3451e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.22 Other | | 0.01013 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5740 ave 5740 max 5740 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: 223262 ave 223262 max 223262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223262 Ave neighs/atom = 55.8155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461742003767, Press = -0.0882034782179259 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13155.759 -13155.759 -13297.885 -13297.885 274.95226 274.95226 67186.196 67186.196 797.7994 797.7994 112000 -13155.267 -13155.267 -13293.309 -13293.309 267.05142 267.05142 67192.86 67192.86 937.77456 937.77456 Loop time of 54.5182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.144 hours/ns, 18.342 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.366 | 54.366 | 54.366 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021176 | 0.021176 | 0.021176 | 0.0 | 0.04 Output | 4.6087e-05 | 4.6087e-05 | 4.6087e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.22 Other | | 0.01016 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5717 ave 5717 max 5717 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: 223190 ave 223190 max 223190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223190 Ave neighs/atom = 55.7975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459664444678, Press = -0.290806033074609 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13155.267 -13155.267 -13293.309 -13293.309 267.05142 267.05142 67192.86 67192.86 937.77456 937.77456 113000 -13155.495 -13155.495 -13295.727 -13295.727 271.28907 271.28907 67244.261 67244.261 300.35858 300.35858 Loop time of 54.4361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.121 hours/ns, 18.370 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.283 | 54.283 | 54.283 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021016 | 0.021016 | 0.021016 | 0.0 | 0.04 Output | 5.0185e-05 | 5.0185e-05 | 5.0185e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5743 ave 5743 max 5743 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: 223760 ave 223760 max 223760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223760 Ave neighs/atom = 55.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454845442944, Press = -0.397719422343092 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13155.495 -13155.495 -13295.727 -13295.727 271.28907 271.28907 67244.261 67244.261 300.35858 300.35858 114000 -13154.592 -13154.592 -13294.856 -13294.856 271.35197 271.35197 67289.255 67289.255 -146.54436 -146.54436 Loop time of 54.5043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.140 hours/ns, 18.347 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.351 | 54.351 | 54.351 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02103 | 0.02103 | 0.02103 | 0.0 | 0.04 Output | 5.9492e-05 | 5.9492e-05 | 5.9492e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698 ave 5698 max 5698 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: 223212 ave 223212 max 223212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223212 Ave neighs/atom = 55.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443846685147, Press = -0.39953487252801 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13154.592 -13154.592 -13294.856 -13294.856 271.35197 271.35197 67289.255 67289.255 -146.54436 -146.54436 115000 -13155.042 -13155.042 -13295.321 -13295.321 271.37827 271.37827 67315.27 67315.27 -419.44927 -419.44927 Loop time of 54.6057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.168 hours/ns, 18.313 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.453 | 54.453 | 54.453 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020871 | 0.020871 | 0.020871 | 0.0 | 0.04 Output | 4.7229e-05 | 4.7229e-05 | 4.7229e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5682 ave 5682 max 5682 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: 223138 ave 223138 max 223138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223138 Ave neighs/atom = 55.7845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442493260749, Press = -0.265022301293641 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13155.042 -13155.042 -13295.321 -13295.321 271.37827 271.37827 67315.27 67315.27 -419.44927 -419.44927 116000 -13150.176 -13150.176 -13292.506 -13292.506 275.34803 275.34803 67320.336 67320.336 -302.58166 -302.58166 Loop time of 54.3051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.085 hours/ns, 18.414 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.153 | 54.153 | 54.153 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020885 | 0.020885 | 0.020885 | 0.0 | 0.04 Output | 4.8571e-05 | 4.8571e-05 | 4.8571e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5699 ave 5699 max 5699 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: 222742 ave 222742 max 222742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222742 Ave neighs/atom = 55.6855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442389305562, Press = -0.163287247562017 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13150.176 -13150.176 -13292.506 -13292.506 275.34803 275.34803 67320.336 67320.336 -302.58166 -302.58166 117000 -13154.666 -13154.666 -13295.165 -13295.165 271.80643 271.80643 67291.364 67291.364 -167.78053 -167.78053 Loop time of 54.2512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.070 hours/ns, 18.433 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.099 | 54.099 | 54.099 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020847 | 0.020847 | 0.020847 | 0.0 | 0.04 Output | 5.0655e-05 | 5.0655e-05 | 5.0655e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711 ave 5711 max 5711 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: 223062 ave 223062 max 223062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223062 Ave neighs/atom = 55.7655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444876860243, Press = -0.206262016932005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13154.666 -13154.666 -13295.165 -13295.165 271.80643 271.80643 67291.364 67291.364 -167.78053 -167.78053 118000 -13152.495 -13152.495 -13295.58 -13295.58 276.80781 276.80781 67305.354 67305.354 -272.23747 -272.23747 Loop time of 54.2533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.070 hours/ns, 18.432 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.101 | 54.101 | 54.101 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021044 | 0.021044 | 0.021044 | 0.0 | 0.04 Output | 4.5685e-05 | 4.5685e-05 | 4.5685e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711 ave 5711 max 5711 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: 223086 ave 223086 max 223086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223086 Ave neighs/atom = 55.7715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.460786591528, Press = -0.242744869855056 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13152.495 -13152.495 -13295.58 -13295.58 276.80781 276.80781 67305.354 67305.354 -272.23747 -272.23747 119000 -13155.283 -13155.283 -13298.388 -13298.388 276.84687 276.84687 67359.343 67359.343 -986.33166 -986.33166 Loop time of 54.2782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.077 hours/ns, 18.424 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.126 | 54.126 | 54.126 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020762 | 0.020762 | 0.020762 | 0.0 | 0.04 Output | 3.2391e-05 | 3.2391e-05 | 3.2391e-05 | 0.0 | 0.00 Modify | 0.12085 | 0.12085 | 0.12085 | 0.0 | 0.22 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5675 ave 5675 max 5675 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: 223098 ave 223098 max 223098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223098 Ave neighs/atom = 55.7745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.460842311243, Press = -0.240861048936821 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13155.283 -13155.283 -13298.388 -13298.388 276.84687 276.84687 67359.343 67359.343 -986.33166 -986.33166 120000 -13150.416 -13150.416 -13292.231 -13292.231 274.3506 274.3506 67397.534 67397.534 -1082.459 -1082.459 Loop time of 54.2865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.080 hours/ns, 18.421 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.135 | 54.135 | 54.135 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0207 | 0.0207 | 0.0207 | 0.0 | 0.04 Output | 4.8871e-05 | 4.8871e-05 | 4.8871e-05 | 0.0 | 0.00 Modify | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.22 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 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: 222524 ave 222524 max 222524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222524 Ave neighs/atom = 55.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474513909768, Press = -0.0986193283198207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13150.416 -13150.416 -13292.231 -13292.231 274.3506 274.3506 67397.534 67397.534 -1082.459 -1082.459 121000 -13157.458 -13157.458 -13297.664 -13297.664 271.23798 271.23798 67313.368 67313.368 -503.47389 -503.47389 Loop time of 54.3425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.095 hours/ns, 18.402 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.19 | 54.19 | 54.19 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020914 | 0.020914 | 0.020914 | 0.0 | 0.04 Output | 5.0114e-05 | 5.0114e-05 | 5.0114e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5687 ave 5687 max 5687 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: 222876 ave 222876 max 222876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222876 Ave neighs/atom = 55.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474224855838, Press = 0.134661678736269 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13157.458 -13157.458 -13297.664 -13297.664 271.23798 271.23798 67313.368 67313.368 -503.47389 -503.47389 122000 -13154.31 -13154.31 -13293.713 -13293.713 269.68497 269.68497 67260.516 67260.516 212.3301 212.3301 Loop time of 54.3084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.086 hours/ns, 18.413 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.156 | 54.156 | 54.156 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020927 | 0.020927 | 0.020927 | 0.0 | 0.04 Output | 6.1495e-05 | 6.1495e-05 | 6.1495e-05 | 0.0 | 0.00 Modify | 0.12095 | 0.12095 | 0.12095 | 0.0 | 0.22 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5689 ave 5689 max 5689 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: 222666 ave 222666 max 222666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222666 Ave neighs/atom = 55.6665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.478857436782, Press = -0.0013560211608742 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13154.31 -13154.31 -13293.713 -13293.713 269.68497 269.68497 67260.516 67260.516 212.3301 212.3301 123000 -13152.782 -13152.782 -13295.73 -13295.73 276.54252 276.54252 67268.849 67268.849 52.121653 52.121653 Loop time of 54.428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.119 hours/ns, 18.373 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.275 | 54.275 | 54.275 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020956 | 0.020956 | 0.020956 | 0.0 | 0.04 Output | 4.792e-05 | 4.792e-05 | 4.792e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713 ave 5713 max 5713 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: 223118 ave 223118 max 223118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223118 Ave neighs/atom = 55.7795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.481027653521, Press = -0.0554456410661146 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13152.782 -13152.782 -13295.73 -13295.73 276.54252 276.54252 67268.849 67268.849 52.121653 52.121653 124000 -13154.211 -13154.211 -13297.197 -13297.197 276.61544 276.61544 67262.561 67262.561 24.211669 24.211669 Loop time of 54.3488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.097 hours/ns, 18.400 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.196 | 54.196 | 54.196 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021036 | 0.021036 | 0.021036 | 0.0 | 0.04 Output | 4.787e-05 | 4.787e-05 | 4.787e-05 | 0.0 | 0.00 Modify | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 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: 222932 ave 222932 max 222932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222932 Ave neighs/atom = 55.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491961774392, Press = -0.152439699068424 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13154.211 -13154.211 -13297.197 -13297.197 276.61544 276.61544 67262.561 67262.561 24.211669 24.211669 125000 -13155.587 -13155.587 -13295.064 -13295.064 269.8287 269.8287 67245.86 67245.86 244.46855 244.46855 Loop time of 54.4359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.121 hours/ns, 18.370 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.283 | 54.283 | 54.283 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021296 | 0.021296 | 0.021296 | 0.0 | 0.04 Output | 4.8731e-05 | 4.8731e-05 | 4.8731e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731 ave 5731 max 5731 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: 223060 ave 223060 max 223060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223060 Ave neighs/atom = 55.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.497102577523, Press = -0.157350196399266 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13155.587 -13155.587 -13295.064 -13295.064 269.8287 269.8287 67245.86 67245.86 244.46855 244.46855 126000 -13157.873 -13157.873 -13298.015 -13298.015 271.11423 271.11423 67216.504 67216.504 502.6453 502.6453 Loop time of 54.427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.119 hours/ns, 18.373 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.275 | 54.275 | 54.275 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020963 | 0.020963 | 0.020963 | 0.0 | 0.04 Output | 4.9272e-05 | 4.9272e-05 | 4.9272e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731 ave 5731 max 5731 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: 223216 ave 223216 max 223216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223216 Ave neighs/atom = 55.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.501332805463, Press = -0.290032561812462 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13157.873 -13157.873 -13298.015 -13298.015 271.11423 271.11423 67216.504 67216.504 502.6453 502.6453 127000 -13154.246 -13154.246 -13293.399 -13293.399 269.20013 269.20013 67282.961 67282.961 22.77464 22.77464 Loop time of 54.5339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.148 hours/ns, 18.337 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.381 | 54.381 | 54.381 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.04 Output | 4.6387e-05 | 4.6387e-05 | 4.6387e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5701 ave 5701 max 5701 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: 222996 ave 222996 max 222996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222996 Ave neighs/atom = 55.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.486090070935, Press = -0.42599893059261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13154.246 -13154.246 -13293.399 -13293.399 269.20013 269.20013 67282.961 67282.961 22.77464 22.77464 128000 -13157.654 -13157.654 -13294.121 -13294.121 264.00357 264.00357 67332.19 67332.19 -693.14722 -693.14722 Loop time of 54.4281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.119 hours/ns, 18.373 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.276 | 54.276 | 54.276 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020994 | 0.020994 | 0.020994 | 0.0 | 0.04 Output | 4.8431e-05 | 4.8431e-05 | 4.8431e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.22 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714 ave 5714 max 5714 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: 223070 ave 223070 max 223070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223070 Ave neighs/atom = 55.7675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479955740593, Press = -0.432825417623926 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13157.654 -13157.654 -13294.121 -13294.121 264.00357 264.00357 67332.19 67332.19 -693.14722 -693.14722 129000 -13155.869 -13155.869 -13296.973 -13296.973 272.97544 272.97544 67361.631 67361.631 -975.81003 -975.81003 Loop time of 54.3342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.093 hours/ns, 18.405 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.182 | 54.182 | 54.182 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020844 | 0.020844 | 0.020844 | 0.0 | 0.04 Output | 3.721e-05 | 3.721e-05 | 3.721e-05 | 0.0 | 0.00 Modify | 0.12092 | 0.12092 | 0.12092 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5690 ave 5690 max 5690 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: 223134 ave 223134 max 223134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223134 Ave neighs/atom = 55.7835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459632144557, Press = -0.238335652325374 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13155.869 -13155.869 -13296.973 -13296.973 272.97544 272.97544 67361.631 67361.631 -975.81003 -975.81003 130000 -13154.405 -13154.405 -13296.605 -13296.605 275.09574 275.09574 67322.331 67322.331 -590.22485 -590.22485 Loop time of 54.3195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.089 hours/ns, 18.410 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.167 | 54.167 | 54.167 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021017 | 0.021017 | 0.021017 | 0.0 | 0.04 Output | 3.1279e-05 | 3.1279e-05 | 3.1279e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5700 ave 5700 max 5700 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: 222548 ave 222548 max 222548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222548 Ave neighs/atom = 55.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459655694731, Press = -0.130885126338059 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13154.405 -13154.405 -13296.605 -13296.605 275.09574 275.09574 67322.331 67322.331 -590.22485 -590.22485 131000 -13149.329 -13149.329 -13293.456 -13293.456 278.82419 278.82419 67319.761 67319.761 -365.79065 -365.79065 Loop time of 54.5017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.139 hours/ns, 18.348 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.349 | 54.349 | 54.349 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020964 | 0.020964 | 0.020964 | 0.0 | 0.04 Output | 5.4162e-05 | 5.4162e-05 | 5.4162e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5684 ave 5684 max 5684 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: 222784 ave 222784 max 222784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222784 Ave neighs/atom = 55.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.465328167944, Press = -0.148752924011579 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13149.329 -13149.329 -13293.456 -13293.456 278.82419 278.82419 67319.761 67319.761 -365.79065 -365.79065 132000 -13156.277 -13156.277 -13299.175 -13299.175 276.44712 276.44712 67292.279 67292.279 -380.31347 -380.31347 Loop time of 54.3574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.099 hours/ns, 18.397 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.205 | 54.205 | 54.205 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020861 | 0.020861 | 0.020861 | 0.0 | 0.04 Output | 4.792e-05 | 4.792e-05 | 4.792e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5681 ave 5681 max 5681 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: 223226 ave 223226 max 223226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223226 Ave neighs/atom = 55.8065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471499979638, Press = -0.0790059716277103 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13156.277 -13156.277 -13299.175 -13299.175 276.44712 276.44712 67292.279 67292.279 -380.31347 -380.31347 133000 -13151.236 -13151.236 -13291.588 -13291.588 271.5204 271.5204 67263.444 67263.444 285.64117 285.64117 Loop time of 54.3403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.095 hours/ns, 18.403 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 | 54.188 | 54.188 | 54.188 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021057 | 0.021057 | 0.021057 | 0.0 | 0.04 Output | 5.9762e-05 | 5.9762e-05 | 5.9762e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.22 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5718 ave 5718 max 5718 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: 222902 ave 222902 max 222902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222902 Ave neighs/atom = 55.7255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479270525729, Press = -0.00870699149504195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13151.236 -13151.236 -13291.588 -13291.588 271.5204 271.5204 67263.444 67263.444 285.64117 285.64117 134000 -13154.218 -13154.218 -13295.708 -13295.708 273.72088 273.72088 67219.064 67219.064 646.21932 646.21932 Loop time of 54.2865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.080 hours/ns, 18.421 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.134 | 54.134 | 54.134 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020972 | 0.020972 | 0.020972 | 0.0 | 0.04 Output | 4.3783e-05 | 4.3783e-05 | 4.3783e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.22 Other | | 0.01031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713 ave 5713 max 5713 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: 223410 ave 223410 max 223410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223410 Ave neighs/atom = 55.8525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.478451187457, Press = -0.0883925159433191 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13154.218 -13154.218 -13295.708 -13295.708 273.72088 273.72088 67219.064 67219.064 646.21932 646.21932 135000 -13154.678 -13154.678 -13295.516 -13295.516 272.45941 272.45941 67156.973 67156.973 1262.0922 1262.0922 Loop time of 54.4235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.118 hours/ns, 18.374 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.271 | 54.271 | 54.271 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020841 | 0.020841 | 0.020841 | 0.0 | 0.04 Output | 4.5095e-05 | 4.5095e-05 | 4.5095e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5688 ave 5688 max 5688 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: 223126 ave 223126 max 223126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223126 Ave neighs/atom = 55.7815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.472652821046, Press = -0.255493769373249 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13154.678 -13154.678 -13295.516 -13295.516 272.45941 272.45941 67156.973 67156.973 1262.0922 1262.0922 136000 -13154.777 -13154.777 -13295.737 -13295.737 272.696 272.696 67218.935 67218.935 540.01398 540.01398 Loop time of 54.3562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.099 hours/ns, 18.397 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.204 | 54.204 | 54.204 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020927 | 0.020927 | 0.020927 | 0.0 | 0.04 Output | 4.4393e-05 | 4.4393e-05 | 4.4393e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715 ave 5715 max 5715 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: 223426 ave 223426 max 223426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223426 Ave neighs/atom = 55.8565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.480579770487, Press = -0.456180578289768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13154.777 -13154.777 -13295.737 -13295.737 272.696 272.696 67218.935 67218.935 540.01398 540.01398 137000 -13153.535 -13153.535 -13295.56 -13295.56 274.75737 274.75737 67293.125 67293.125 -121.35859 -121.35859 Loop time of 54.3395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.094 hours/ns, 18.403 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.187 | 54.187 | 54.187 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020958 | 0.020958 | 0.020958 | 0.0 | 0.04 Output | 4.291e-05 | 4.291e-05 | 4.291e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 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: 223194 ave 223194 max 223194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223194 Ave neighs/atom = 55.7985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471129049585, Press = -0.318708329689932 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13153.535 -13153.535 -13295.56 -13295.56 274.75737 274.75737 67293.125 67293.125 -121.35859 -121.35859 138000 -13157.746 -13157.746 -13297.81 -13297.81 270.96277 270.96277 67286.013 67286.013 -279.49259 -279.49259 Loop time of 54.3291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.091 hours/ns, 18.406 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.177 | 54.177 | 54.177 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 0.04 Output | 4.3211e-05 | 4.3211e-05 | 4.3211e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 223004 ave 223004 max 223004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223004 Ave neighs/atom = 55.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459730961567, Press = -0.209184342368395 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13157.746 -13157.746 -13297.81 -13297.81 270.96277 270.96277 67286.013 67286.013 -279.49259 -279.49259 139000 -13154.307 -13154.307 -13296.277 -13296.277 274.6515 274.6515 67312.153 67312.153 -412.28814 -412.28814 Loop time of 54.2556 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.071 hours/ns, 18.431 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.103 | 54.103 | 54.103 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020878 | 0.020878 | 0.020878 | 0.0 | 0.04 Output | 4.2149e-05 | 4.2149e-05 | 4.2149e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5684 ave 5684 max 5684 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: 222686 ave 222686 max 222686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222686 Ave neighs/atom = 55.6715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.455996371972, Press = -0.14832319591737 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13154.307 -13154.307 -13296.277 -13296.277 274.6515 274.6515 67312.153 67312.153 -412.28814 -412.28814 140000 -13155.688 -13155.688 -13294.24 -13294.24 268.03799 268.03799 67316.424 67316.424 -427.29992 -427.29992 Loop time of 54.3795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.105 hours/ns, 18.389 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 | 54.227 | 54.227 | 54.227 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 0.04 Output | 2.9806e-05 | 2.9806e-05 | 2.9806e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 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: 222952 ave 222952 max 222952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222952 Ave neighs/atom = 55.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.455818982755, Press = -0.102922208811018 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13155.688 -13155.688 -13294.24 -13294.24 268.03799 268.03799 67316.424 67316.424 -427.29992 -427.29992 141000 -13152.505 -13152.505 -13294.416 -13294.416 274.53713 274.53713 67331.157 67331.157 -557.72213 -557.72213 Loop time of 54.3163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.088 hours/ns, 18.411 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.164 | 54.164 | 54.164 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021084 | 0.021084 | 0.021084 | 0.0 | 0.04 Output | 4.6578e-05 | 4.6578e-05 | 4.6578e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5722 ave 5722 max 5722 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: 222822 ave 222822 max 222822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222822 Ave neighs/atom = 55.7055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452463148782, Press = -0.0376623580968902 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13152.505 -13152.505 -13294.416 -13294.416 274.53713 274.53713 67331.157 67331.157 -557.72213 -557.72213 142000 -13157.743 -13157.743 -13300.451 -13300.451 276.07927 276.07927 67282.689 67282.689 -386.89605 -386.89605 Loop time of 54.503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.140 hours/ns, 18.348 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 | 54.351 | 54.351 | 54.351 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020845 | 0.020845 | 0.020845 | 0.0 | 0.04 Output | 3.1168e-05 | 3.1168e-05 | 3.1168e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698 ave 5698 max 5698 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: 222874 ave 222874 max 222874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222874 Ave neighs/atom = 55.7185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43792714441, Press = 0.0327892983891239 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13157.743 -13157.743 -13300.451 -13300.451 276.07927 276.07927 67282.689 67282.689 -386.89605 -386.89605 143000 -13150.752 -13150.752 -13292.756 -13292.756 274.71674 274.71674 67250.821 67250.821 341.76731 341.76731 Loop time of 54.2872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.080 hours/ns, 18.421 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.135 | 54.135 | 54.135 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.04 Output | 4.5335e-05 | 4.5335e-05 | 4.5335e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5701 ave 5701 max 5701 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: 222626 ave 222626 max 222626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222626 Ave neighs/atom = 55.6565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.438252877039, Press = 0.045400229061332 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13150.752 -13150.752 -13292.756 -13292.756 274.71674 274.71674 67250.821 67250.821 341.76731 341.76731 144000 -13157.416 -13157.416 -13298.115 -13298.115 272.1919 272.1919 67176.842 67176.842 856.02949 856.02949 Loop time of 54.3159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.088 hours/ns, 18.411 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.163 | 54.163 | 54.163 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021077 | 0.021077 | 0.021077 | 0.0 | 0.04 Output | 5.6937e-05 | 5.6937e-05 | 5.6937e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728 ave 5728 max 5728 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: 223162 ave 223162 max 223162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223162 Ave neighs/atom = 55.7905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437677611137, Press = -0.0708798225892612 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13157.416 -13157.416 -13298.115 -13298.115 272.1919 272.1919 67176.842 67176.842 856.02949 856.02949 145000 -13154.635 -13154.635 -13296.971 -13296.971 275.35953 275.35953 67174.576 67174.576 898.96172 898.96172 Loop time of 54.4504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.125 hours/ns, 18.365 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 | 54.298 | 54.298 | 54.298 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020971 | 0.020971 | 0.020971 | 0.0 | 0.04 Output | 4.4544e-05 | 4.4544e-05 | 4.4544e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5729 ave 5729 max 5729 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: 223262 ave 223262 max 223262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223262 Ave neighs/atom = 55.8155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.420862984638, Press = -0.197766964691535 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13154.635 -13154.635 -13296.971 -13296.971 275.35953 275.35953 67174.576 67174.576 898.96172 898.96172 146000 -13158.061 -13158.061 -13293.802 -13293.802 262.60118 262.60118 67212.338 67212.338 607.74687 607.74687 Loop time of 54.331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.092 hours/ns, 18.406 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.178 | 54.178 | 54.178 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021244 | 0.021244 | 0.021244 | 0.0 | 0.04 Output | 4.5466e-05 | 4.5466e-05 | 4.5466e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714 ave 5714 max 5714 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: 223392 ave 223392 max 223392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223392 Ave neighs/atom = 55.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415365540844, Press = -0.30227589267404 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13158.061 -13158.061 -13293.802 -13293.802 262.60118 262.60118 67212.338 67212.338 607.74687 607.74687 147000 -13147.523 -13147.523 -13293.575 -13293.575 282.54663 282.54663 67317.213 67317.213 -249.06265 -249.06265 Loop time of 54.4193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.116 hours/ns, 18.376 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.267 | 54.267 | 54.267 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.04 Output | 4.4743e-05 | 4.4743e-05 | 4.4743e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5693 ave 5693 max 5693 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: 223650 ave 223650 max 223650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223650 Ave neighs/atom = 55.9125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421663343499, Press = -0.307154330608684 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13147.523 -13147.523 -13293.575 -13293.575 282.54663 282.54663 67317.213 67317.213 -249.06265 -249.06265 148000 -13155.37 -13155.37 -13294.478 -13294.478 269.11399 269.11399 67324.016 67324.016 -567.88808 -567.88808 Loop time of 54.591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.164 hours/ns, 18.318 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 | 54.438 | 54.438 | 54.438 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020903 | 0.020903 | 0.020903 | 0.0 | 0.04 Output | 4.5856e-05 | 4.5856e-05 | 4.5856e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5701 ave 5701 max 5701 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: 223078 ave 223078 max 223078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223078 Ave neighs/atom = 55.7695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427774877566, Press = -0.187876433125163 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13155.37 -13155.37 -13294.478 -13294.478 269.11399 269.11399 67324.016 67324.016 -567.88808 -567.88808 149000 -13148.587 -13148.587 -13294.953 -13294.953 283.15425 283.15425 67332.029 67332.029 -495.23933 -495.23933 Loop time of 54.5707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.159 hours/ns, 18.325 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 | 54.418 | 54.418 | 54.418 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021084 | 0.021084 | 0.021084 | 0.0 | 0.04 Output | 5.2919e-05 | 5.2919e-05 | 5.2919e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.22 Other | | 0.0105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730 ave 5730 max 5730 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: 223054 ave 223054 max 223054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223054 Ave neighs/atom = 55.7635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433434004556, Press = -0.0835339683692796 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13148.587 -13148.587 -13294.953 -13294.953 283.15425 283.15425 67332.029 67332.029 -495.23933 -495.23933 150000 -13155.689 -13155.689 -13298.266 -13298.266 275.8256 275.8256 67279.507 67279.507 -146.90765 -146.90765 Loop time of 54.6239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.173 hours/ns, 18.307 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.471 | 54.471 | 54.471 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020906 | 0.020906 | 0.020906 | 0.0 | 0.04 Output | 4.8972e-05 | 4.8972e-05 | 4.8972e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 0.22 Other | | 0.01045 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5681 ave 5681 max 5681 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: 222708 ave 222708 max 222708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222708 Ave neighs/atom = 55.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439653930269, Press = -0.0454367016801781 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13155.689 -13155.689 -13298.266 -13298.266 275.8256 275.8256 67279.507 67279.507 -146.90765 -146.90765 151000 -13153.079 -13153.079 -13296.376 -13296.376 277.21815 277.21815 67277.916 67277.916 -46.654001 -46.654001 Loop time of 54.475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.132 hours/ns, 18.357 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 | 54.322 | 54.322 | 54.322 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021068 | 0.021068 | 0.021068 | 0.0 | 0.04 Output | 3.2671e-05 | 3.2671e-05 | 3.2671e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.22 Other | | 0.01046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721 ave 5721 max 5721 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: 222908 ave 222908 max 222908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222908 Ave neighs/atom = 55.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442513606176, Press = -0.0753655049739238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13153.079 -13153.079 -13296.376 -13296.376 277.21815 277.21815 67277.916 67277.916 -46.654001 -46.654001 152000 -13158.929 -13158.929 -13296.885 -13296.885 266.88509 266.88509 67243.108 67243.108 226.31864 226.31864 Loop time of 54.5384 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.150 hours/ns, 18.336 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.386 | 54.386 | 54.386 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 0.04 Output | 4.8291e-05 | 4.8291e-05 | 4.8291e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.22 Other | | 0.01045 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 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: 223148 ave 223148 max 223148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223148 Ave neighs/atom = 55.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.430355512778, Press = -0.0896855627556347 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13158.929 -13158.929 -13296.885 -13296.885 266.88509 266.88509 67243.108 67243.108 226.31864 226.31864 153000 -13156.523 -13156.523 -13295.314 -13295.314 268.50087 268.50087 67237.197 67237.197 389.73136 389.73136 Loop time of 54.5052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.140 hours/ns, 18.347 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.352 | 54.352 | 54.352 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021124 | 0.021124 | 0.021124 | 0.0 | 0.04 Output | 4.771e-05 | 4.771e-05 | 4.771e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.22 Other | | 0.01046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713 ave 5713 max 5713 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: 223036 ave 223036 max 223036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223036 Ave neighs/atom = 55.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.429976286675, Press = -0.153283329572498 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13156.523 -13156.523 -13295.314 -13295.314 268.50087 268.50087 67237.197 67237.197 389.73136 389.73136 154000 -13155.181 -13155.181 -13296.343 -13296.343 273.08718 273.08718 67218.805 67218.805 616.99031 616.99031 Loop time of 54.6402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.178 hours/ns, 18.302 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.487 | 54.487 | 54.487 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021063 | 0.021063 | 0.021063 | 0.0 | 0.04 Output | 4.8731e-05 | 4.8731e-05 | 4.8731e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.22 Other | | 0.01046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5699 ave 5699 max 5699 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: 223272 ave 223272 max 223272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223272 Ave neighs/atom = 55.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424114496421, Press = -0.197103827638647 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13155.181 -13155.181 -13296.343 -13296.343 273.08718 273.08718 67218.805 67218.805 616.99031 616.99031 155000 -13153.805 -13153.805 -13296.521 -13296.521 276.09301 276.09301 67248.565 67248.565 301.69237 301.69237 Loop time of 54.5382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.149 hours/ns, 18.336 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.385 | 54.385 | 54.385 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021195 | 0.021195 | 0.021195 | 0.0 | 0.04 Output | 4.7169e-05 | 4.7169e-05 | 4.7169e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.22 Other | | 0.01051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5738 ave 5738 max 5738 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: 222954 ave 222954 max 222954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222954 Ave neighs/atom = 55.7385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.431079279438, Press = -0.352400670077989 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13153.805 -13153.805 -13296.521 -13296.521 276.09301 276.09301 67248.565 67248.565 301.69237 301.69237 156000 -13149.675 -13149.675 -13293.419 -13293.419 278.08255 278.08255 67320.599 67320.599 -379.03575 -379.03575 Loop time of 54.5671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.158 hours/ns, 18.326 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.414 | 54.414 | 54.414 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020899 | 0.020899 | 0.020899 | 0.0 | 0.04 Output | 4.6156e-05 | 4.6156e-05 | 4.6156e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.22 Other | | 0.01045 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5682 ave 5682 max 5682 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: 222866 ave 222866 max 222866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222866 Ave neighs/atom = 55.7165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.431413673016, Press = -0.347311749501671 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13149.675 -13149.675 -13293.419 -13293.419 278.08255 278.08255 67320.599 67320.599 -379.03575 -379.03575 157000 -13156.195 -13156.195 -13295.495 -13295.495 269.48537 269.48537 67360.981 67360.981 -943.66884 -943.66884 Loop time of 54.6072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.169 hours/ns, 18.313 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.454 | 54.454 | 54.454 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 0.04 Output | 4.7228e-05 | 4.7228e-05 | 4.7228e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.22 Other | | 0.01046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 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: 223004 ave 223004 max 223004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223004 Ave neighs/atom = 55.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439673519218, Press = -0.321201307134942 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13156.195 -13156.195 -13295.495 -13295.495 269.48537 269.48537 67360.981 67360.981 -943.66884 -943.66884 158000 -13151.357 -13151.357 -13293.375 -13293.375 274.74306 274.74306 67443.684 67443.684 -1720.3542 -1720.3542 Loop time of 54.5163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.143 hours/ns, 18.343 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.363 | 54.363 | 54.363 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021017 | 0.021017 | 0.021017 | 0.0 | 0.04 Output | 4.7179e-05 | 4.7179e-05 | 4.7179e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656 ave 5656 max 5656 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: 222884 ave 222884 max 222884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222884 Ave neighs/atom = 55.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446957072036, Press = -0.0860247222052033 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13151.357 -13151.357 -13293.375 -13293.375 274.74306 274.74306 67443.684 67443.684 -1720.3542 -1720.3542 159000 -13156.188 -13156.188 -13296.521 -13296.521 271.48315 271.48315 67318.058 67318.058 -479.63614 -479.63614 Loop time of 54.4968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.138 hours/ns, 18.350 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.344 | 54.344 | 54.344 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021157 | 0.021157 | 0.021157 | 0.0 | 0.04 Output | 4.3061e-05 | 4.3061e-05 | 4.3061e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5726 ave 5726 max 5726 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: 222674 ave 222674 max 222674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222674 Ave neighs/atom = 55.6685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444386026116, Press = 0.0179472749593323 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13156.188 -13156.188 -13296.521 -13296.521 271.48315 271.48315 67318.058 67318.058 -479.63614 -479.63614 160000 -13149.333 -13149.333 -13291.54 -13291.54 275.11037 275.11037 67298.749 67298.749 100.64744 100.64744 Loop time of 54.3939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.109 hours/ns, 18.384 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.241 | 54.241 | 54.241 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021237 | 0.021237 | 0.021237 | 0.0 | 0.04 Output | 4.5295e-05 | 4.5295e-05 | 4.5295e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5735 ave 5735 max 5735 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: 222730 ave 222730 max 222730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222730 Ave neighs/atom = 55.6825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.449352748483, Press = -0.0479448991271409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13149.333 -13149.333 -13291.54 -13291.54 275.11037 275.11037 67298.749 67298.749 100.64744 100.64744 161000 -13154.993 -13154.993 -13296.607 -13296.607 273.96058 273.96058 67221.672 67221.672 461.50718 461.50718 Loop time of 54.5843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.162 hours/ns, 18.320 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.431 | 54.431 | 54.431 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021103 | 0.021103 | 0.021103 | 0.0 | 0.04 Output | 4.2811e-05 | 4.2811e-05 | 4.2811e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5703 ave 5703 max 5703 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: 223128 ave 223128 max 223128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223128 Ave neighs/atom = 55.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454818728436, Press = -0.0693736480290565 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13154.993 -13154.993 -13296.607 -13296.607 273.96058 273.96058 67221.672 67221.672 461.50718 461.50718 162000 -13153.62 -13153.62 -13295.825 -13295.825 275.10506 275.10506 67201.481 67201.481 846.47628 846.47628 Loop time of 54.7216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.200 hours/ns, 18.274 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 | 54.568 | 54.568 | 54.568 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021187 | 0.021187 | 0.021187 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.22 Other | | 0.01044 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 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: 223212 ave 223212 max 223212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223212 Ave neighs/atom = 55.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458187247214, Press = -0.185967303603626 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -13153.62 -13153.62 -13295.825 -13295.825 275.10506 275.10506 67201.481 67201.481 846.47628 846.47628 163000 -13153.859 -13153.859 -13293.189 -13293.189 269.54349 269.54349 67159.368 67159.368 1368.0274 1368.0274 Loop time of 54.638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.177 hours/ns, 18.302 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.485 | 54.485 | 54.485 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021283 | 0.021283 | 0.021283 | 0.0 | 0.04 Output | 4.3973e-05 | 4.3973e-05 | 4.3973e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5750 ave 5750 max 5750 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: 223184 ave 223184 max 223184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223184 Ave neighs/atom = 55.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.453686240946, Press = -0.389284823375102 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -13153.859 -13153.859 -13293.189 -13293.189 269.54349 269.54349 67159.368 67159.368 1368.0274 1368.0274 164000 -13152.281 -13152.281 -13296.178 -13296.178 278.37759 278.37759 67270.56 67270.56 29.593294 29.593294 Loop time of 54.5128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.142 hours/ns, 18.344 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.36 | 54.36 | 54.36 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021092 | 0.021092 | 0.021092 | 0.0 | 0.04 Output | 4.3672e-05 | 4.3672e-05 | 4.3672e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 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: 223656 ave 223656 max 223656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223656 Ave neighs/atom = 55.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.451429419751, Press = -0.4334974068789 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -13152.281 -13152.281 -13296.178 -13296.178 278.37759 278.37759 67270.56 67270.56 29.593294 29.593294 165000 -13157.687 -13157.687 -13298.432 -13298.432 272.28071 272.28071 67306.421 67306.421 -474.37109 -474.37109 Loop time of 54.5519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.153 hours/ns, 18.331 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.399 | 54.399 | 54.399 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020955 | 0.020955 | 0.020955 | 0.0 | 0.04 Output | 4.3872e-05 | 4.3872e-05 | 4.3872e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5680 ave 5680 max 5680 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: 223290 ave 223290 max 223290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223290 Ave neighs/atom = 55.8225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446596236446, Press = -0.270642103225929 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -13157.687 -13157.687 -13298.432 -13298.432 272.28071 272.28071 67306.421 67306.421 -474.37109 -474.37109 166000 -13153.757 -13153.757 -13294.668 -13294.668 272.60263 272.60263 67343.931 67343.931 -689.70679 -689.70679 Loop time of 54.5422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.151 hours/ns, 18.334 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.389 | 54.389 | 54.389 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021337 | 0.021337 | 0.021337 | 0.0 | 0.04 Output | 4.2921e-05 | 4.2921e-05 | 4.2921e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5709 ave 5709 max 5709 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: 222870 ave 222870 max 222870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222870 Ave neighs/atom = 55.7175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452939848903, Press = -0.135879574601562 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -13153.757 -13153.757 -13294.668 -13294.668 272.60263 272.60263 67343.931 67343.931 -689.70679 -689.70679 167000 -13153.128 -13153.128 -13294.969 -13294.969 274.40035 274.40035 67346.178 67346.178 -696.63363 -696.63363 Loop time of 54.5145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.143 hours/ns, 18.344 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.361 | 54.361 | 54.361 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021135 | 0.021135 | 0.021135 | 0.0 | 0.04 Output | 4.3692e-05 | 4.3692e-05 | 4.3692e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 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: 223018 ave 223018 max 223018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223018 Ave neighs/atom = 55.7545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454434702361, Press = -0.0296535464033419 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -13153.128 -13153.128 -13294.969 -13294.969 274.40035 274.40035 67346.178 67346.178 -696.63363 -696.63363 168000 -13155.868 -13155.868 -13296.248 -13296.248 271.57399 271.57399 67294.519 67294.519 -290.14714 -290.14714 Loop time of 54.522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.145 hours/ns, 18.341 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.369 | 54.369 | 54.369 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 0.04 Output | 4.3842e-05 | 4.3842e-05 | 4.3842e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5690 ave 5690 max 5690 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: 222992 ave 222992 max 222992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222992 Ave neighs/atom = 55.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.463084139128, Press = 0.0620132701263614 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -13155.868 -13155.868 -13296.248 -13296.248 271.57399 271.57399 67294.519 67294.519 -290.14714 -290.14714 169000 -13150.366 -13150.366 -13294.013 -13294.013 277.89605 277.89605 67234.971 67234.971 568.75376 568.75376 Loop time of 54.475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.132 hours/ns, 18.357 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.322 | 54.322 | 54.322 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021298 | 0.021298 | 0.021298 | 0.0 | 0.04 Output | 4.3301e-05 | 4.3301e-05 | 4.3301e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 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: 222894 ave 222894 max 222894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222894 Ave neighs/atom = 55.7235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467428591486, Press = 0.133565978799368 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -13150.366 -13150.366 -13294.013 -13294.013 277.89605 277.89605 67234.971 67234.971 568.75376 568.75376 170000 -13153.356 -13153.356 -13294.202 -13294.202 272.47649 272.47649 67196.562 67196.562 904.3122 904.3122 Loop time of 54.4781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.133 hours/ns, 18.356 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.325 | 54.325 | 54.325 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021046 | 0.021046 | 0.021046 | 0.0 | 0.04 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694 ave 5694 max 5694 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: 223128 ave 223128 max 223128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223128 Ave neighs/atom = 55.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.463575420703, Press = 0.0251667869256149 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -13153.356 -13153.356 -13294.202 -13294.202 272.47649 272.47649 67196.562 67196.562 904.3122 904.3122 171000 -13155.38 -13155.38 -13298.045 -13298.045 275.99545 275.99545 67224.823 67224.823 436.31356 436.31356 Loop time of 54.6093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.169 hours/ns, 18.312 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 | 54.456 | 54.456 | 54.456 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021338 | 0.021338 | 0.021338 | 0.0 | 0.04 Output | 4.1288e-05 | 4.1288e-05 | 4.1288e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728 ave 5728 max 5728 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: 223324 ave 223324 max 223324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223324 Ave neighs/atom = 55.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456937076767, Press = -0.130366191441355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -13155.38 -13155.38 -13298.045 -13298.045 275.99545 275.99545 67224.823 67224.823 436.31356 436.31356 172000 -13150.686 -13150.686 -13294.371 -13294.371 277.96798 277.96798 67267.585 67267.585 174.44545 174.44545 Loop time of 54.5144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.143 hours/ns, 18.344 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 | 54.361 | 54.361 | 54.361 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021312 | 0.021312 | 0.021312 | 0.0 | 0.04 Output | 4.3762e-05 | 4.3762e-05 | 4.3762e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.22 Other | | 0.01071 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5744 ave 5744 max 5744 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: 223120 ave 223120 max 223120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223120 Ave neighs/atom = 55.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.45500100817, Press = -0.175082941106107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -13150.686 -13150.686 -13294.371 -13294.371 277.96798 277.96798 67267.585 67267.585 174.44545 174.44545 173000 -13155.459 -13155.459 -13295.28 -13295.28 270.49246 270.49246 67279.633 67279.633 -8.1381817 -8.1381817 Loop time of 54.536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.149 hours/ns, 18.337 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.383 | 54.383 | 54.383 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021144 | 0.021144 | 0.021144 | 0.0 | 0.04 Output | 3.0688e-05 | 3.0688e-05 | 3.0688e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713 ave 5713 max 5713 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: 223132 ave 223132 max 223132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223132 Ave neighs/atom = 55.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456744245265, Press = -0.231650605702953 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -13155.459 -13155.459 -13295.28 -13295.28 270.49246 270.49246 67279.633 67279.633 -8.1381817 -8.1381817 174000 -13154.533 -13154.533 -13294.101 -13294.101 270.00469 270.00469 67401.163 67401.163 -1313.2082 -1313.2082 Loop time of 54.5546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.330 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.402 | 54.402 | 54.402 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021087 | 0.021087 | 0.021087 | 0.0 | 0.04 Output | 4.4814e-05 | 4.4814e-05 | 4.4814e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715 ave 5715 max 5715 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: 222998 ave 222998 max 222998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222998 Ave neighs/atom = 55.7495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466810671865, Press = -0.363154925408664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -13154.533 -13154.533 -13294.101 -13294.101 270.00469 270.00469 67401.163 67401.163 -1313.2082 -1313.2082 175000 -13150.982 -13150.982 -13294.082 -13294.082 276.83562 276.83562 67423.428 67423.428 -1513.9304 -1513.9304 Loop time of 54.4136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.115 hours/ns, 18.378 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.261 | 54.261 | 54.261 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02122 | 0.02122 | 0.02122 | 0.0 | 0.04 Output | 4.3111e-05 | 4.3111e-05 | 4.3111e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 222692 ave 222692 max 222692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222692 Ave neighs/atom = 55.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46579533938, Press = -0.120427693912718 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -13150.982 -13150.982 -13294.082 -13294.082 276.83562 276.83562 67423.428 67423.428 -1513.9304 -1513.9304 176000 -13154.849 -13154.849 -13293.732 -13293.732 268.67747 268.67747 67328.705 67328.705 -494.19373 -494.19373 Loop time of 54.4502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.125 hours/ns, 18.365 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.297 | 54.297 | 54.297 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 0.04 Output | 4.4122e-05 | 4.4122e-05 | 4.4122e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5662 ave 5662 max 5662 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: 222598 ave 222598 max 222598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222598 Ave neighs/atom = 55.6495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466964700099, Press = -0.026647691046896 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -13154.849 -13154.849 -13293.732 -13293.732 268.67747 268.67747 67328.705 67328.705 -494.19373 -494.19373 177000 -13150.959 -13150.959 -13293.967 -13293.967 276.65849 276.65849 67304.026 67304.026 -218.90827 -218.90827 Loop time of 54.5704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.158 hours/ns, 18.325 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.417 | 54.417 | 54.417 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021139 | 0.021139 | 0.021139 | 0.0 | 0.04 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5691 ave 5691 max 5691 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: 223018 ave 223018 max 223018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223018 Ave neighs/atom = 55.7545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.473595167488, Press = 0.00552989408256606 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -13150.959 -13150.959 -13293.967 -13293.967 276.65849 276.65849 67304.026 67304.026 -218.90827 -218.90827 178000 -13155.564 -13155.564 -13296.007 -13296.007 271.69661 271.69661 67247.987 67247.987 295.82044 295.82044 Loop time of 54.5966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.166 hours/ns, 18.316 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.444 | 54.444 | 54.444 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021182 | 0.021182 | 0.021182 | 0.0 | 0.04 Output | 4.2229e-05 | 4.2229e-05 | 4.2229e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.22 Other | | 0.01044 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713 ave 5713 max 5713 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: 223062 ave 223062 max 223062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223062 Ave neighs/atom = 55.7655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467932613674, Press = 0.0188737807352291 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -13155.564 -13155.564 -13296.007 -13296.007 271.69661 271.69661 67247.987 67247.987 295.82044 295.82044 179000 -13152.457 -13152.457 -13295.74 -13295.74 277.19102 277.19102 67180.265 67180.265 992.93608 992.93608 Loop time of 54.5976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.166 hours/ns, 18.316 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.444 | 54.444 | 54.444 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021254 | 0.021254 | 0.021254 | 0.0 | 0.04 Output | 3.9124e-05 | 3.9124e-05 | 3.9124e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714 ave 5714 max 5714 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: 222904 ave 222904 max 222904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222904 Ave neighs/atom = 55.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474692072064, Press = 0.0506737537850195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -13152.457 -13152.457 -13295.74 -13295.74 277.19102 277.19102 67180.265 67180.265 992.93608 992.93608 180000 -13151.288 -13151.288 -13295.057 -13295.057 278.13169 278.13169 67120.114 67120.114 1718.4649 1718.4649 Loop time of 54.5142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.143 hours/ns, 18.344 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.361 | 54.361 | 54.361 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021229 | 0.021229 | 0.021229 | 0.0 | 0.04 Output | 4.277e-05 | 4.277e-05 | 4.277e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5719 ave 5719 max 5719 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: 223278 ave 223278 max 223278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223278 Ave neighs/atom = 55.8195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474383309538, Press = -0.0956765364016832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -13151.288 -13151.288 -13295.057 -13295.057 278.13169 278.13169 67120.114 67120.114 1718.4649 1718.4649 181000 -13156.557 -13156.557 -13295.847 -13295.847 269.4644 269.4644 67205.089 67205.089 675.19447 675.19447 Loop time of 54.6844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.190 hours/ns, 18.287 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.531 | 54.531 | 54.531 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021183 | 0.021183 | 0.021183 | 0.0 | 0.04 Output | 4.274e-05 | 4.274e-05 | 4.274e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5743 ave 5743 max 5743 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: 223608 ave 223608 max 223608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223608 Ave neighs/atom = 55.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.464352966465, Press = -0.215804941834251 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -13156.557 -13156.557 -13295.847 -13295.847 269.4644 269.4644 67205.089 67205.089 675.19447 675.19447 182000 -13154.573 -13154.573 -13296.155 -13296.155 273.90046 273.90046 67275.357 67275.357 -23.644575 -23.644575 Loop time of 54.567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.157 hours/ns, 18.326 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.414 | 54.414 | 54.414 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021342 | 0.021342 | 0.021342 | 0.0 | 0.04 Output | 4.255e-05 | 4.255e-05 | 4.255e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711 ave 5711 max 5711 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: 223196 ave 223196 max 223196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223196 Ave neighs/atom = 55.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457239610764, Press = -0.222611833301592 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -13154.573 -13154.573 -13296.155 -13296.155 273.90046 273.90046 67275.357 67275.357 -23.644575 -23.644575 183000 -13157.192 -13157.192 -13297.837 -13297.837 272.08615 272.08615 67312.258 67312.258 -525.05986 -525.05986 Loop time of 54.5107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.142 hours/ns, 18.345 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.358 | 54.358 | 54.358 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021141 | 0.021141 | 0.021141 | 0.0 | 0.04 Output | 4.0056e-05 | 4.0056e-05 | 4.0056e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 223054 ave 223054 max 223054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223054 Ave neighs/atom = 55.7635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.44276168297, Press = -0.173655301771286 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -13157.192 -13157.192 -13297.837 -13297.837 272.08615 272.08615 67312.258 67312.258 -525.05986 -525.05986 184000 -13154.192 -13154.192 -13295.783 -13295.783 273.91691 273.91691 67385.588 67385.588 -1137.999 -1137.999 Loop time of 54.3132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.087 hours/ns, 18.412 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.16 | 54.16 | 54.16 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021323 | 0.021323 | 0.021323 | 0.0 | 0.04 Output | 3.175e-05 | 3.175e-05 | 3.175e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.22 Other | | 0.01044 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5750 ave 5750 max 5750 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: 222612 ave 222612 max 222612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222612 Ave neighs/atom = 55.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439115655446, Press = -0.0731668422792967 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -13154.192 -13154.192 -13295.783 -13295.783 273.91691 273.91691 67385.588 67385.588 -1137.999 -1137.999 185000 -13154.396 -13154.396 -13298.302 -13298.302 278.39528 278.39528 67379.028 67379.028 -1224.4248 -1224.4248 Loop time of 54.5014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.139 hours/ns, 18.348 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.348 | 54.348 | 54.348 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021139 | 0.021139 | 0.021139 | 0.0 | 0.04 Output | 4.3982e-05 | 4.3982e-05 | 4.3982e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 222522 ave 222522 max 222522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222522 Ave neighs/atom = 55.6305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428961673476, Press = 0.230118888523716 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -13154.396 -13154.396 -13298.302 -13298.302 278.39528 278.39528 67379.028 67379.028 -1224.4248 -1224.4248 186000 -13156.206 -13156.206 -13297.659 -13297.659 273.65049 273.65049 67243.789 67243.789 233.99597 233.99597 Loop time of 54.4526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.126 hours/ns, 18.365 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.3 | 54.3 | 54.3 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02123 | 0.02123 | 0.02123 | 0.0 | 0.04 Output | 4.0426e-05 | 4.0426e-05 | 4.0426e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.22 Other | | 0.01045 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728 ave 5728 max 5728 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: 222458 ave 222458 max 222458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222458 Ave neighs/atom = 55.6145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.429632835967, Press = 0.0760875831186329 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -13156.206 -13156.206 -13297.659 -13297.659 273.65049 273.65049 67243.789 67243.789 233.99597 233.99597 187000 -13151.019 -13151.019 -13291.578 -13291.578 271.92089 271.92089 67232.174 67232.174 650.88093 650.88093 Loop time of 54.3998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.111 hours/ns, 18.382 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.247 | 54.247 | 54.247 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02119 | 0.02119 | 0.02119 | 0.0 | 0.04 Output | 3.9515e-05 | 3.9515e-05 | 3.9515e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.22 Other | | 0.01046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5727 ave 5727 max 5727 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: 222764 ave 222764 max 222764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222764 Ave neighs/atom = 55.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43557918582, Press = 0.00666794737302164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -13151.019 -13151.019 -13291.578 -13291.578 271.92089 271.92089 67232.174 67232.174 650.88093 650.88093 188000 -13156.821 -13156.821 -13295.83 -13295.83 268.92215 268.92215 67179.818 67179.818 905.71522 905.71522 Loop time of 54.5233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.145 hours/ns, 18.341 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.371 | 54.371 | 54.371 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021065 | 0.021065 | 0.021065 | 0.0 | 0.04 Output | 4.4373e-05 | 4.4373e-05 | 4.4373e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 223388 ave 223388 max 223388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223388 Ave neighs/atom = 55.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427660730729, Press = -0.0888154721124764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -13156.821 -13156.821 -13295.83 -13295.83 268.92215 268.92215 67179.818 67179.818 905.71522 905.71522 189000 -13152.048 -13152.048 -13294.438 -13294.438 275.46191 275.46191 67216.472 67216.472 705.44035 705.44035 Loop time of 54.4259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.118 hours/ns, 18.374 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.273 | 54.273 | 54.273 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020994 | 0.020994 | 0.020994 | 0.0 | 0.04 Output | 3.8442e-05 | 3.8442e-05 | 3.8442e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5680 ave 5680 max 5680 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: 223344 ave 223344 max 223344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223344 Ave neighs/atom = 55.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418501867565, Press = -0.203946258659061 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -13152.048 -13152.048 -13294.438 -13294.438 275.46191 275.46191 67216.472 67216.472 705.44035 705.44035 190000 -13157.79 -13157.79 -13296.634 -13296.634 268.60262 268.60262 67252.558 67252.558 121.7962 121.7962 Loop time of 54.585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.163 hours/ns, 18.320 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.432 | 54.432 | 54.432 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02111 | 0.02111 | 0.02111 | 0.0 | 0.04 Output | 3.9605e-05 | 3.9605e-05 | 3.9605e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705 ave 5705 max 5705 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: 223146 ave 223146 max 223146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223146 Ave neighs/atom = 55.7865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413499578758, Press = -0.213732999554311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -13157.79 -13157.79 -13296.634 -13296.634 268.60262 268.60262 67252.558 67252.558 121.7962 121.7962 191000 -13153.372 -13153.372 -13295.276 -13295.276 274.52283 274.52283 67295.966 67295.966 -163.40418 -163.40418 Loop time of 54.5179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.144 hours/ns, 18.343 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.365 | 54.365 | 54.365 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021221 | 0.021221 | 0.021221 | 0.0 | 0.04 Output | 3.9935e-05 | 3.9935e-05 | 3.9935e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5737 ave 5737 max 5737 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: 222856 ave 222856 max 222856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222856 Ave neighs/atom = 55.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404826057835, Press = -0.148751810851261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -13153.372 -13153.372 -13295.276 -13295.276 274.52283 274.52283 67295.966 67295.966 -163.40418 -163.40418 192000 -13157.535 -13157.535 -13299.439 -13299.439 274.5233 274.5233 67292.52 67292.52 -372.75338 -372.75338 Loop time of 54.5373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.149 hours/ns, 18.336 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.384 | 54.384 | 54.384 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021301 | 0.021301 | 0.021301 | 0.0 | 0.04 Output | 3.9204e-05 | 3.9204e-05 | 3.9204e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.22 Other | | 0.01046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5734 ave 5734 max 5734 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: 222920 ave 222920 max 222920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222920 Ave neighs/atom = 55.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402516517442, Press = -0.117985382341782 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -13157.535 -13157.535 -13299.439 -13299.439 274.5233 274.5233 67292.52 67292.52 -372.75338 -372.75338 193000 -13153.514 -13153.514 -13295.347 -13295.347 274.38655 274.38655 67344.73 67344.73 -685.49955 -685.49955 Loop time of 54.4783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.133 hours/ns, 18.356 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.325 | 54.325 | 54.325 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021162 | 0.021162 | 0.021162 | 0.0 | 0.04 Output | 3.9364e-05 | 3.9364e-05 | 3.9364e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711 ave 5711 max 5711 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: 222542 ave 222542 max 222542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222542 Ave neighs/atom = 55.6355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406442433932, Press = -0.112374559644959 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -13153.514 -13153.514 -13295.347 -13295.347 274.38655 274.38655 67344.73 67344.73 -685.49955 -685.49955 194000 -13157.834 -13157.834 -13296.946 -13296.946 269.12181 269.12181 67347.604 67347.604 -873.34563 -873.34563 Loop time of 54.5464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.152 hours/ns, 18.333 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 | 54.394 | 54.394 | 54.394 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021169 | 0.021169 | 0.021169 | 0.0 | 0.04 Output | 3.8843e-05 | 3.8843e-05 | 3.8843e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 222600 ave 222600 max 222600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222600 Ave neighs/atom = 55.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412043676557, Press = -0.00617784894317639 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -13157.834 -13157.834 -13296.946 -13296.946 269.12181 269.12181 67347.604 67347.604 -873.34563 -873.34563 195000 -13153.583 -13153.583 -13295.269 -13295.269 274.10183 274.10183 67306.361 67306.361 -330.62073 -330.62073 Loop time of 54.4293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.119 hours/ns, 18.372 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.277 | 54.277 | 54.277 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02105 | 0.02105 | 0.02105 | 0.0 | 0.04 Output | 3.0797e-05 | 3.0797e-05 | 3.0797e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714 ave 5714 max 5714 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: 222494 ave 222494 max 222494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222494 Ave neighs/atom = 55.6235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408339931349, Press = 0.131860924296202 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -13153.583 -13153.583 -13295.269 -13295.269 274.10183 274.10183 67306.361 67306.361 -330.62073 -330.62073 196000 -13157.491 -13157.491 -13297.845 -13297.845 271.52417 271.52417 67221.807 67221.807 391.62913 391.62913 Loop time of 54.573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.159 hours/ns, 18.324 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.42 | 54.42 | 54.42 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021094 | 0.021094 | 0.021094 | 0.0 | 0.04 Output | 3.9054e-05 | 3.9054e-05 | 3.9054e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5696 ave 5696 max 5696 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: 222972 ave 222972 max 222972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222972 Ave neighs/atom = 55.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40278928757, Press = 0.0841904730252007 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -13157.491 -13157.491 -13297.845 -13297.845 271.52417 271.52417 67221.807 67221.807 391.62913 391.62913 197000 -13151.986 -13151.986 -13293.949 -13293.949 274.63643 274.63643 67222.982 67222.982 649.32748 649.32748 Loop time of 54.483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.134 hours/ns, 18.354 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.33 | 54.33 | 54.33 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021124 | 0.021124 | 0.021124 | 0.0 | 0.04 Output | 3.9193e-05 | 3.9193e-05 | 3.9193e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5680 ave 5680 max 5680 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: 222972 ave 222972 max 222972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222972 Ave neighs/atom = 55.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403304911001, Press = 0.00486262494803856 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -13151.986 -13151.986 -13293.949 -13293.949 274.63643 274.63643 67222.982 67222.982 649.32748 649.32748 198000 -13155.566 -13155.566 -13297.424 -13297.424 274.43381 274.43381 67203.312 67203.312 599.51638 599.51638 Loop time of 54.5655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.157 hours/ns, 18.327 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.413 | 54.413 | 54.413 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021085 | 0.021085 | 0.021085 | 0.0 | 0.04 Output | 3.9965e-05 | 3.9965e-05 | 3.9965e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714 ave 5714 max 5714 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: 223490 ave 223490 max 223490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223490 Ave neighs/atom = 55.8725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406261903065, Press = -0.0557870123758321 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -13155.566 -13155.566 -13297.424 -13297.424 274.43381 274.43381 67203.312 67203.312 599.51638 599.51638 199000 -13149.373 -13149.373 -13291.182 -13291.182 274.33978 274.33978 67220.534 67220.534 871.0689 871.0689 Loop time of 54.5665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.157 hours/ns, 18.326 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.414 | 54.414 | 54.414 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021222 | 0.021222 | 0.021222 | 0.0 | 0.04 Output | 4.793e-05 | 4.793e-05 | 4.793e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 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: 223262 ave 223262 max 223262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223262 Ave neighs/atom = 55.8155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41331526349, Press = -0.117731370951819 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -13149.373 -13149.373 -13291.182 -13291.182 274.33978 274.33978 67220.534 67220.534 871.0689 871.0689 200000 -13156.685 -13156.685 -13298.338 -13298.338 274.03696 274.03696 67232.154 67232.154 274.23198 274.23198 Loop time of 54.5998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.167 hours/ns, 18.315 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.447 | 54.447 | 54.447 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021175 | 0.021175 | 0.021175 | 0.0 | 0.04 Output | 4.2981e-05 | 4.2981e-05 | 4.2981e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5733 ave 5733 max 5733 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: 223286 ave 223286 max 223286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223286 Ave neighs/atom = 55.8215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415085078467, Press = -0.245929555022332 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -13156.685 -13156.685 -13298.338 -13298.338 274.03696 274.03696 67232.154 67232.154 274.23198 274.23198 201000 -13151.228 -13151.228 -13294.003 -13294.003 276.20906 276.20906 67319.128 67319.128 -353.35566 -353.35566 Loop time of 54.5575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.155 hours/ns, 18.329 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.404 | 54.404 | 54.404 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021247 | 0.021247 | 0.021247 | 0.0 | 0.04 Output | 4.3692e-05 | 4.3692e-05 | 4.3692e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5733 ave 5733 max 5733 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: 222852 ave 222852 max 222852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222852 Ave neighs/atom = 55.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.416385619902, Press = -0.224298855316349 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -13151.228 -13151.228 -13294.003 -13294.003 276.20906 276.20906 67319.128 67319.128 -353.35566 -353.35566 202000 -13154.467 -13154.467 -13294.469 -13294.469 270.84342 270.84342 67329.841 67329.841 -545.54595 -545.54595 Loop time of 54.6115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.170 hours/ns, 18.311 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.458 | 54.458 | 54.458 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021177 | 0.021177 | 0.021177 | 0.0 | 0.04 Output | 4.1157e-05 | 4.1157e-05 | 4.1157e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.22 Other | | 0.01043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5723 ave 5723 max 5723 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: 223016 ave 223016 max 223016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223016 Ave neighs/atom = 55.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.420408899841, Press = -0.105739869483566 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -13154.467 -13154.467 -13294.469 -13294.469 270.84342 270.84342 67329.841 67329.841 -545.54595 -545.54595 203000 -13156.386 -13156.386 -13295.536 -13295.536 269.19533 269.19533 67302.156 67302.156 -296.46129 -296.46129 Loop time of 54.4151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.115 hours/ns, 18.377 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.262 | 54.262 | 54.262 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021221 | 0.021221 | 0.021221 | 0.0 | 0.04 Output | 3.9814e-05 | 3.9814e-05 | 3.9814e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 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: 222852 ave 222852 max 222852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222852 Ave neighs/atom = 55.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424815069876, Press = -0.0323561908678003 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -13156.386 -13156.386 -13295.536 -13295.536 269.19533 269.19533 67302.156 67302.156 -296.46129 -296.46129 204000 -13154.704 -13154.704 -13295.82 -13295.82 272.99829 272.99829 67302.694 67302.694 -275.31351 -275.31351 Loop time of 54.5625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.156 hours/ns, 18.328 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.409 | 54.409 | 54.409 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021236 | 0.021236 | 0.021236 | 0.0 | 0.04 Output | 4.3942e-05 | 4.3942e-05 | 4.3942e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.22 Other | | 0.01045 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721 ave 5721 max 5721 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: 222926 ave 222926 max 222926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222926 Ave neighs/atom = 55.7315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428292012735, Press = -0.0511474114124 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -13154.704 -13154.704 -13295.82 -13295.82 272.99829 272.99829 67302.694 67302.694 -275.31351 -275.31351 205000 -13148.847 -13148.847 -13293.094 -13293.094 279.05607 279.05607 67327.93 67327.93 -404.56617 -404.56617 Loop time of 54.4406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.122 hours/ns, 18.369 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.288 | 54.288 | 54.288 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021201 | 0.021201 | 0.021201 | 0.0 | 0.04 Output | 4.1678e-05 | 4.1678e-05 | 4.1678e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5727 ave 5727 max 5727 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: 222712 ave 222712 max 222712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222712 Ave neighs/atom = 55.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428333829704, Press = -0.0194140046016073 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -13148.847 -13148.847 -13293.094 -13293.094 279.05607 279.05607 67327.93 67327.93 -404.56617 -404.56617 206000 -13155.63 -13155.63 -13297.806 -13297.806 275.04909 275.04909 67288.475 67288.475 -227.98229 -227.98229 Loop time of 54.6913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.192 hours/ns, 18.284 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.539 | 54.539 | 54.539 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020962 | 0.020962 | 0.020962 | 0.0 | 0.04 Output | 3.6548e-05 | 3.6548e-05 | 3.6548e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5690 ave 5690 max 5690 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: 223036 ave 223036 max 223036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223036 Ave neighs/atom = 55.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434030224491, Press = 0.0539843704297828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -13155.63 -13155.63 -13297.806 -13297.806 275.04909 275.04909 67288.475 67288.475 -227.98229 -227.98229 207000 -13151.764 -13151.764 -13294.679 -13294.679 276.48052 276.48052 67201.333 67201.333 840.30864 840.30864 Loop time of 54.4758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.132 hours/ns, 18.357 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.323 | 54.323 | 54.323 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021004 | 0.021004 | 0.021004 | 0.0 | 0.04 Output | 4.0926e-05 | 4.0926e-05 | 4.0926e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5692 ave 5692 max 5692 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: 222796 ave 222796 max 222796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222796 Ave neighs/atom = 55.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432454586013, Press = 0.119042659980644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -13151.764 -13151.764 -13294.679 -13294.679 276.48052 276.48052 67201.333 67201.333 840.30864 840.30864 208000 -13154.642 -13154.642 -13295.416 -13295.416 272.33702 272.33702 67166.376 67166.376 1150.7616 1150.7616 Loop time of 54.6501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.181 hours/ns, 18.298 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.497 | 54.497 | 54.497 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021226 | 0.021226 | 0.021226 | 0.0 | 0.04 Output | 5.1587e-05 | 5.1587e-05 | 5.1587e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 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: 223240 ave 223240 max 223240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223240 Ave neighs/atom = 55.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.435107519575, Press = -0.0122223793114346 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -13154.642 -13154.642 -13295.416 -13295.416 272.33702 272.33702 67166.376 67166.376 1150.7616 1150.7616 209000 -13150.649 -13150.649 -13295.265 -13295.265 279.76922 279.76922 67242.445 67242.445 436.17006 436.17006 Loop time of 54.5778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.160 hours/ns, 18.322 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.425 | 54.425 | 54.425 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021233 | 0.021233 | 0.021233 | 0.0 | 0.04 Output | 5.0696e-05 | 5.0696e-05 | 5.0696e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5737 ave 5737 max 5737 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: 222960 ave 222960 max 222960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222960 Ave neighs/atom = 55.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436224768624, Press = -0.109066525854928 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -13150.649 -13150.649 -13295.265 -13295.265 279.76922 279.76922 67242.445 67242.445 436.17006 436.17006 210000 -13155.058 -13155.058 -13296.164 -13296.164 272.9789 272.9789 67258.14 67258.14 179.68779 179.68779 Loop time of 54.5763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.160 hours/ns, 18.323 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.423 | 54.423 | 54.423 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021045 | 0.021045 | 0.021045 | 0.0 | 0.04 Output | 5.1256e-05 | 5.1256e-05 | 5.1256e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 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: 223002 ave 223002 max 223002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223002 Ave neighs/atom = 55.7505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.438745233505, Press = -0.129742561022113 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -13155.058 -13155.058 -13296.164 -13296.164 272.9789 272.9789 67258.14 67258.14 179.68779 179.68779 211000 -13154.78 -13154.78 -13294.54 -13294.54 270.37514 270.37514 67261.154 67261.154 140.74784 140.74784 Loop time of 54.4135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.115 hours/ns, 18.378 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.261 | 54.261 | 54.261 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021002 | 0.021002 | 0.021002 | 0.0 | 0.04 Output | 4.9663e-05 | 4.9663e-05 | 4.9663e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5695 ave 5695 max 5695 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: 222778 ave 222778 max 222778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222778 Ave neighs/atom = 55.6945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446247590838, Press = -0.163358181938813 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -13154.78 -13154.78 -13294.54 -13294.54 270.37514 270.37514 67261.154 67261.154 140.74784 140.74784 212000 -13156.082 -13156.082 -13297.286 -13297.286 273.16844 273.16844 67296.871 67296.871 -332.79315 -332.79315 Loop time of 54.5084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.141 hours/ns, 18.346 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.355 | 54.355 | 54.355 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021069 | 0.021069 | 0.021069 | 0.0 | 0.04 Output | 4.9152e-05 | 4.9152e-05 | 4.9152e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5686 ave 5686 max 5686 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: 223042 ave 223042 max 223042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223042 Ave neighs/atom = 55.7605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.44771758071, Press = -0.158876273610125 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -13156.082 -13156.082 -13297.286 -13297.286 273.16844 273.16844 67296.871 67296.871 -332.79315 -332.79315 213000 -13148.725 -13148.725 -13289.81 -13289.81 272.93942 272.93942 67358.788 67358.788 -620.31435 -620.31435 Loop time of 54.5774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.160 hours/ns, 18.323 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.424 | 54.424 | 54.424 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021057 | 0.021057 | 0.021057 | 0.0 | 0.04 Output | 9.8014e-05 | 9.8014e-05 | 9.8014e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5719 ave 5719 max 5719 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: 222730 ave 222730 max 222730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222730 Ave neighs/atom = 55.6825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452640270971, Press = -0.151780981631078 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -13148.725 -13148.725 -13289.81 -13289.81 272.93942 272.93942 67358.788 67358.788 -620.31435 -620.31435 214000 -13155.296 -13155.296 -13297.418 -13297.418 274.94438 274.94438 67374.831 67374.831 -1224.1824 -1224.1824 Loop time of 54.5874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.163 hours/ns, 18.319 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.435 | 54.435 | 54.435 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021022 | 0.021022 | 0.021022 | 0.0 | 0.04 Output | 5.1517e-05 | 5.1517e-05 | 5.1517e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5688 ave 5688 max 5688 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: 223008 ave 223008 max 223008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223008 Ave neighs/atom = 55.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.455070391039, Press = -0.00853928253261902 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -13155.296 -13155.296 -13297.418 -13297.418 274.94438 274.94438 67374.831 67374.831 -1224.1824 -1224.1824 215000 -13150.003 -13150.003 -13291.648 -13291.648 274.02231 274.02231 67348.875 67348.875 -636.17973 -636.17973 Loop time of 54.4718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.131 hours/ns, 18.358 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 | 54.319 | 54.319 | 54.319 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021118 | 0.021118 | 0.021118 | 0.0 | 0.04 Output | 4.9853e-05 | 4.9853e-05 | 4.9853e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 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: 222656 ave 222656 max 222656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222656 Ave neighs/atom = 55.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459439566113, Press = 0.110886778868138 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -13150.003 -13150.003 -13291.648 -13291.648 274.02231 274.02231 67348.875 67348.875 -636.17973 -636.17973 216000 -13154.831 -13154.831 -13294.095 -13294.095 269.41543 269.41543 67242.983 67242.983 288.25418 288.25418 Loop time of 54.3852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.107 hours/ns, 18.387 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.232 | 54.232 | 54.232 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02095 | 0.02095 | 0.02095 | 0.0 | 0.04 Output | 4.9783e-05 | 4.9783e-05 | 4.9783e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5675 ave 5675 max 5675 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: 222908 ave 222908 max 222908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222908 Ave neighs/atom = 55.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459263311237, Press = 0.0444938424205635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -13154.831 -13154.831 -13294.095 -13294.095 269.41543 269.41543 67242.983 67242.983 288.25418 288.25418 217000 -13151.807 -13151.807 -13295.146 -13295.146 277.2981 277.2981 67249.822 67249.822 201.10659 201.10659 Loop time of 54.6895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.192 hours/ns, 18.285 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.536 | 54.536 | 54.536 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021217 | 0.021217 | 0.021217 | 0.0 | 0.04 Output | 4.4714e-05 | 4.4714e-05 | 4.4714e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5744 ave 5744 max 5744 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: 223260 ave 223260 max 223260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223260 Ave neighs/atom = 55.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458968258167, Press = -0.0505035040318743 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -13151.807 -13151.807 -13295.146 -13295.146 277.2981 277.2981 67249.822 67249.822 201.10659 201.10659 218000 -13156.55 -13156.55 -13296.355 -13296.355 270.46286 270.46286 67236.407 67236.407 296.94905 296.94905 Loop time of 54.5834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.162 hours/ns, 18.321 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.431 | 54.431 | 54.431 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 0.04 Output | 4.9883e-05 | 4.9883e-05 | 4.9883e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5695 ave 5695 max 5695 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: 223120 ave 223120 max 223120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223120 Ave neighs/atom = 55.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454293366051, Press = -0.0936179549335899 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -13156.55 -13156.55 -13296.355 -13296.355 270.46286 270.46286 67236.407 67236.407 296.94905 296.94905 219000 -13154.384 -13154.384 -13296.589 -13296.589 275.10443 275.10443 67244.507 67244.507 269.19291 269.19291 Loop time of 54.5871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.163 hours/ns, 18.319 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.434 | 54.434 | 54.434 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021101 | 0.021101 | 0.021101 | 0.0 | 0.04 Output | 5.1808e-05 | 5.1808e-05 | 5.1808e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5701 ave 5701 max 5701 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: 223014 ave 223014 max 223014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223014 Ave neighs/atom = 55.7535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454532282517, Press = -0.159957868010724 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -13154.384 -13154.384 -13296.589 -13296.589 275.10443 275.10443 67244.507 67244.507 269.19291 269.19291 220000 -13153.508 -13153.508 -13295.759 -13295.759 275.19481 275.19481 67294.775 67294.775 -243.32438 -243.32438 Loop time of 54.5826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.162 hours/ns, 18.321 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.43 | 54.43 | 54.43 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021021 | 0.021021 | 0.021021 | 0.0 | 0.04 Output | 5.1667e-05 | 5.1667e-05 | 5.1667e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5702 ave 5702 max 5702 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: 222948 ave 222948 max 222948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222948 Ave neighs/atom = 55.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444948557632, Press = -0.270177063619448 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -13153.508 -13153.508 -13295.759 -13295.759 275.19481 275.19481 67294.775 67294.775 -243.32438 -243.32438 221000 -13152.32 -13152.32 -13293.211 -13293.211 272.56333 272.56333 67370.724 67370.724 -912.17353 -912.17353 Loop time of 54.5853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.163 hours/ns, 18.320 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.432 | 54.432 | 54.432 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021145 | 0.021145 | 0.021145 | 0.0 | 0.04 Output | 5.318e-05 | 5.318e-05 | 5.318e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 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: 223024 ave 223024 max 223024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223024 Ave neighs/atom = 55.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.441400223521, Press = -0.189328601376931 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -13152.32 -13152.32 -13293.211 -13293.211 272.56333 272.56333 67370.724 67370.724 -912.17353 -912.17353 222000 -13154.56 -13154.56 -13293.861 -13293.861 269.4888 269.4888 67357.691 67357.691 -786.56529 -786.56529 Loop time of 54.3898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.108 hours/ns, 18.386 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.237 | 54.237 | 54.237 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020957 | 0.020957 | 0.020957 | 0.0 | 0.04 Output | 5.3851e-05 | 5.3851e-05 | 5.3851e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5682 ave 5682 max 5682 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: 222734 ave 222734 max 222734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222734 Ave neighs/atom = 55.6835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440132596008, Press = -0.0417288826927978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -13154.56 -13154.56 -13293.861 -13293.861 269.4888 269.4888 67357.691 67357.691 -786.56529 -786.56529 223000 -13154.607 -13154.607 -13296.341 -13296.341 274.195 274.195 67315.29 67315.29 -499.99684 -499.99684 Loop time of 54.5762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.160 hours/ns, 18.323 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.423 | 54.423 | 54.423 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021253 | 0.021253 | 0.021253 | 0.0 | 0.04 Output | 4.9392e-05 | 4.9392e-05 | 4.9392e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 222600 ave 222600 max 222600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222600 Ave neighs/atom = 55.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440006756449, Press = 0.0188899853193996 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -13154.607 -13154.607 -13296.341 -13296.341 274.195 274.195 67315.29 67315.29 -499.99684 -499.99684 224000 -13153.772 -13153.772 -13295.839 -13295.839 274.83756 274.83756 67276.666 67276.666 11.964886 11.964886 Loop time of 54.5582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.155 hours/ns, 18.329 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.405 | 54.405 | 54.405 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021083 | 0.021083 | 0.021083 | 0.0 | 0.04 Output | 5.1015e-05 | 5.1015e-05 | 5.1015e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5718 ave 5718 max 5718 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: 222852 ave 222852 max 222852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222852 Ave neighs/atom = 55.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437375216015, Press = -0.0364300948187297 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -13153.772 -13153.772 -13295.839 -13295.839 274.83756 274.83756 67276.666 67276.666 11.964886 11.964886 225000 -13156.851 -13156.851 -13295.872 -13295.872 268.94602 268.94602 67275.021 67275.021 -123.54275 -123.54275 Loop time of 54.5017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.139 hours/ns, 18.348 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.349 | 54.349 | 54.349 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 0.04 Output | 4.9893e-05 | 4.9893e-05 | 4.9893e-05 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 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: 222932 ave 222932 max 222932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222932 Ave neighs/atom = 55.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436669827053, Press = -0.0584583605321708 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -13156.851 -13156.851 -13295.872 -13295.872 268.94602 268.94602 67275.021 67275.021 -123.54275 -123.54275 226000 -13158.144 -13158.144 -13298.059 -13298.059 270.67432 270.67432 67259.927 67259.927 -30.349106 -30.349106 Loop time of 54.4621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.128 hours/ns, 18.361 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.309 | 54.309 | 54.309 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021141 | 0.021141 | 0.021141 | 0.0 | 0.04 Output | 4.9382e-05 | 4.9382e-05 | 4.9382e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 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: 223008 ave 223008 max 223008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223008 Ave neighs/atom = 55.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436631286022, Press = -0.103506352121468 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -13158.144 -13158.144 -13298.059 -13298.059 270.67432 270.67432 67259.927 67259.927 -30.349106 -30.349106 227000 -13152.49 -13152.49 -13292.782 -13292.782 271.40481 271.40481 67320.34 67320.34 -368.99811 -368.99811 Loop time of 54.6542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.182 hours/ns, 18.297 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.501 | 54.501 | 54.501 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021028 | 0.021028 | 0.021028 | 0.0 | 0.04 Output | 4.9333e-05 | 4.9333e-05 | 4.9333e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5689 ave 5689 max 5689 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: 223056 ave 223056 max 223056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223056 Ave neighs/atom = 55.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.430228867117, Press = -0.171105990244117 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -13152.49 -13152.49 -13292.782 -13292.782 271.40481 271.40481 67320.34 67320.34 -368.99811 -368.99811 228000 -13155.851 -13155.851 -13300.268 -13300.268 279.38459 279.38459 67379.465 67379.465 -1305.6752 -1305.6752 Loop time of 54.5621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.156 hours/ns, 18.328 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 | 54.409 | 54.409 | 54.409 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 0.04 Output | 4.3822e-05 | 4.3822e-05 | 4.3822e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.22 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5655 ave 5655 max 5655 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: 222758 ave 222758 max 222758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222758 Ave neighs/atom = 55.6895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.422565480072, Press = -0.13796336000281 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -13155.851 -13155.851 -13300.268 -13300.268 279.38459 279.38459 67379.465 67379.465 -1305.6752 -1305.6752 229000 -13154.17 -13154.17 -13294.31 -13294.31 271.10949 271.10949 67371.729 67371.729 -962.2636 -962.2636 Loop time of 54.4672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.130 hours/ns, 18.360 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.314 | 54.314 | 54.314 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021081 | 0.021081 | 0.021081 | 0.0 | 0.04 Output | 5.4242e-05 | 5.4242e-05 | 5.4242e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715 ave 5715 max 5715 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: 222324 ave 222324 max 222324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222324 Ave neighs/atom = 55.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413529496955, Press = -0.00851987364467906 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -13154.17 -13154.17 -13294.31 -13294.31 271.10949 271.10949 67371.729 67371.729 -962.2636 -962.2636 230000 -13154.07 -13154.07 -13295.367 -13295.367 273.3475 273.3475 67294.432 67294.432 -159.38493 -159.38493 Loop time of 54.5026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.140 hours/ns, 18.348 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.35 | 54.35 | 54.35 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021029 | 0.021029 | 0.021029 | 0.0 | 0.04 Output | 5.2168e-05 | 5.2168e-05 | 5.2168e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5703 ave 5703 max 5703 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: 222482 ave 222482 max 222482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222482 Ave neighs/atom = 55.6205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408837685392, Press = 0.0599002816007701 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -13154.07 -13154.07 -13295.367 -13295.367 273.3475 273.3475 67294.432 67294.432 -159.38493 -159.38493 231000 -13155.139 -13155.139 -13295.74 -13295.74 272.0033 272.0033 67243.96 67243.96 346.55815 346.55815 Loop time of 54.5369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.149 hours/ns, 18.336 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.384 | 54.384 | 54.384 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021143 | 0.021143 | 0.021143 | 0.0 | 0.04 Output | 5.1236e-05 | 5.1236e-05 | 5.1236e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 222706 ave 222706 max 222706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222706 Ave neighs/atom = 55.6765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406602720209, Press = -0.0107743377888917 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -13155.139 -13155.139 -13295.74 -13295.74 272.0033 272.0033 67243.96 67243.96 346.55815 346.55815 232000 -13155.018 -13155.018 -13298.024 -13298.024 276.65444 276.65444 67260.347 67260.347 39.054453 39.054453 Loop time of 54.4982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.138 hours/ns, 18.349 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.345 | 54.345 | 54.345 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021162 | 0.021162 | 0.021162 | 0.0 | 0.04 Output | 5.5083e-05 | 5.5083e-05 | 5.5083e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5759 ave 5759 max 5759 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: 223166 ave 223166 max 223166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223166 Ave neighs/atom = 55.7915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407357467255, Press = -0.0742832418940781 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -13155.018 -13155.018 -13298.024 -13298.024 276.65444 276.65444 67260.347 67260.347 39.054453 39.054453 233000 -13154.123 -13154.123 -13294.198 -13294.198 270.9849 270.9849 67283.018 67283.018 -154.43557 -154.43557 Loop time of 54.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.115 hours/ns, 18.378 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.261 | 54.261 | 54.261 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021123 | 0.021123 | 0.021123 | 0.0 | 0.04 Output | 5.318e-05 | 5.318e-05 | 5.318e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705 ave 5705 max 5705 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: 222910 ave 222910 max 222910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222910 Ave neighs/atom = 55.7275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40576044483, Press = -0.100903310250148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -13154.123 -13154.123 -13294.198 -13294.198 270.9849 270.9849 67283.018 67283.018 -154.43557 -154.43557 234000 -13159.806 -13159.806 -13299.445 -13299.445 270.14198 270.14198 67264.278 67264.278 -124.15204 -124.15204 Loop time of 54.5157 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.143 hours/ns, 18.343 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.362 | 54.362 | 54.362 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 0.04 Output | 5.0745e-05 | 5.0745e-05 | 5.0745e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5722 ave 5722 max 5722 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: 223194 ave 223194 max 223194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223194 Ave neighs/atom = 55.7985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401362300482, Press = -0.0845918363420925 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -13159.806 -13159.806 -13299.445 -13299.445 270.14198 270.14198 67264.278 67264.278 -124.15204 -124.15204 235000 -13154.581 -13154.581 -13296.039 -13296.039 273.66009 273.66009 67247.827 67247.827 232.26275 232.26275 Loop time of 54.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.165 hours/ns, 18.317 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.44 | 54.44 | 54.44 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021443 | 0.021443 | 0.021443 | 0.0 | 0.04 Output | 5.0665e-05 | 5.0665e-05 | 5.0665e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.22 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5751 ave 5751 max 5751 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: 222758 ave 222758 max 222758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222758 Ave neighs/atom = 55.6895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391569790223, Press = -0.0686198856785309 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -13154.581 -13154.581 -13296.039 -13296.039 273.66009 273.66009 67247.827 67247.827 232.26275 232.26275 236000 -13157.78 -13157.78 -13297.204 -13297.204 269.72642 269.72642 67222.75 67222.75 393.82894 393.82894 Loop time of 54.58 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.161 hours/ns, 18.322 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.427 | 54.427 | 54.427 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 0.04 Output | 5.0716e-05 | 5.0716e-05 | 5.0716e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728 ave 5728 max 5728 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: 222980 ave 222980 max 222980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222980 Ave neighs/atom = 55.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386727447293, Press = -0.139983058776409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -13157.78 -13157.78 -13297.204 -13297.204 269.72642 269.72642 67222.75 67222.75 393.82894 393.82894 237000 -13151.395 -13151.395 -13293.647 -13293.647 275.19657 275.19657 67280.837 67280.837 36.935243 36.935243 Loop time of 54.6098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.169 hours/ns, 18.312 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.456 | 54.456 | 54.456 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021218 | 0.021218 | 0.021218 | 0.0 | 0.04 Output | 0.00010579 | 0.00010579 | 0.00010579 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 223030 ave 223030 max 223030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223030 Ave neighs/atom = 55.7575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377581300227, Press = -0.196918882350941 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -13151.395 -13151.395 -13293.647 -13293.647 275.19657 275.19657 67280.837 67280.837 36.935243 36.935243 238000 -13153.849 -13153.849 -13294.319 -13294.319 271.74949 271.74949 67350.548 67350.548 -774.03656 -774.03656 Loop time of 54.6409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.178 hours/ns, 18.301 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 | 54.488 | 54.488 | 54.488 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 0.04 Output | 4.9833e-05 | 4.9833e-05 | 4.9833e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5717 ave 5717 max 5717 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: 223026 ave 223026 max 223026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223026 Ave neighs/atom = 55.7565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37843428699, Press = -0.208262515490112 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -13153.849 -13153.849 -13294.319 -13294.319 271.74949 271.74949 67350.548 67350.548 -774.03656 -774.03656 239000 -13154.594 -13154.594 -13294.665 -13294.665 270.97737 270.97737 67353.319 67353.319 -857.20738 -857.20738 Loop time of 54.4691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.130 hours/ns, 18.359 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.316 | 54.316 | 54.316 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021102 | 0.021102 | 0.021102 | 0.0 | 0.04 Output | 4.5104e-05 | 4.5104e-05 | 4.5104e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.22 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5687 ave 5687 max 5687 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: 222892 ave 222892 max 222892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222892 Ave neighs/atom = 55.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377171128311, Press = -0.0918101788001534 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -13154.594 -13154.594 -13294.665 -13294.665 270.97737 270.97737 67353.319 67353.319 -857.20738 -857.20738 240000 -13151.781 -13151.781 -13292.723 -13292.723 272.66283 272.66283 67313.094 67313.094 -296.26206 -296.26206 Loop time of 54.5514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.153 hours/ns, 18.331 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.398 | 54.398 | 54.398 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021127 | 0.021127 | 0.021127 | 0.0 | 0.04 Output | 5.1597e-05 | 5.1597e-05 | 5.1597e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.22 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 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: 222912 ave 222912 max 222912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222912 Ave neighs/atom = 55.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377436373441, Press = -0.0495536384087584 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -13151.781 -13151.781 -13292.723 -13292.723 272.66283 272.66283 67313.094 67313.094 -296.26206 -296.26206 241000 -13152.987 -13152.987 -13293.287 -13293.287 271.41927 271.41927 67290.669 67290.669 -51.152047 -51.152047 Loop time of 54.5722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.159 hours/ns, 18.324 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.419 | 54.419 | 54.419 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021109 | 0.021109 | 0.021109 | 0.0 | 0.04 Output | 5.2308e-05 | 5.2308e-05 | 5.2308e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711 ave 5711 max 5711 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: 223042 ave 223042 max 223042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223042 Ave neighs/atom = 55.7605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.373719019611, Press = -0.0219230269027094 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -13152.987 -13152.987 -13293.287 -13293.287 271.41927 271.41927 67290.669 67290.669 -51.152047 -51.152047 242000 -13157.569 -13157.569 -13297.555 -13297.555 270.81185 270.81185 67232.887 67232.887 233.27564 233.27564 Loop time of 54.506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.141 hours/ns, 18.347 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.353 | 54.353 | 54.353 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021093 | 0.021093 | 0.021093 | 0.0 | 0.04 Output | 5.4753e-05 | 5.4753e-05 | 5.4753e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.22 Other | | 0.0105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721 ave 5721 max 5721 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: 223082 ave 223082 max 223082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223082 Ave neighs/atom = 55.7705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.375196570563, Press = -0.015245805157432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -13157.569 -13157.569 -13297.555 -13297.555 270.81185 270.81185 67232.887 67232.887 233.27564 233.27564 243000 -13153.477 -13153.477 -13294.582 -13294.582 272.97767 272.97767 67152.116 67152.116 1303.7122 1303.7122 Loop time of 54.5166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.144 hours/ns, 18.343 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.364 | 54.364 | 54.364 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021021 | 0.021021 | 0.021021 | 0.0 | 0.04 Output | 5.0805e-05 | 5.0805e-05 | 5.0805e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5709 ave 5709 max 5709 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: 223042 ave 223042 max 223042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223042 Ave neighs/atom = 55.7605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37788805908, Press = 0.0224896356807093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -13153.477 -13153.477 -13294.582 -13294.582 272.97767 272.97767 67152.116 67152.116 1303.7122 1303.7122 244000 -13155.367 -13155.367 -13295.981 -13295.981 272.02813 272.02813 67113.331 67113.331 1628.4604 1628.4604 Loop time of 54.6537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.182 hours/ns, 18.297 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.501 | 54.501 | 54.501 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 0.04 Output | 5.1276e-05 | 5.1276e-05 | 5.1276e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.22 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 223438 ave 223438 max 223438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223438 Ave neighs/atom = 55.8595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380407418147, Press = -0.110665182326159 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -13155.367 -13155.367 -13295.981 -13295.981 272.02813 272.02813 67113.331 67113.331 1628.4604 1628.4604 245000 -13153.986 -13153.986 -13297.278 -13297.278 277.2094 277.2094 67222.741 67222.741 444.43443 444.43443 Loop time of 54.583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.162 hours/ns, 18.321 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.43 | 54.43 | 54.43 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021148 | 0.021148 | 0.021148 | 0.0 | 0.04 Output | 5.0204e-05 | 5.0204e-05 | 5.0204e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5700 ave 5700 max 5700 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: 223404 ave 223404 max 223404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223404 Ave neighs/atom = 55.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379981272029, Press = -0.161100201753562 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -13153.986 -13153.986 -13297.278 -13297.278 277.2094 277.2094 67222.741 67222.741 444.43443 444.43443 246000 -13155.246 -13155.246 -13296.188 -13296.188 272.66178 272.66178 67256.225 67256.225 91.273422 91.273422 Loop time of 54.5229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.145 hours/ns, 18.341 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.37 | 54.37 | 54.37 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021108 | 0.021108 | 0.021108 | 0.0 | 0.04 Output | 5.0796e-05 | 5.0796e-05 | 5.0796e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5739 ave 5739 max 5739 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: 223130 ave 223130 max 223130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223130 Ave neighs/atom = 55.7825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374245009425, Press = -0.139824633553722 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -13155.246 -13155.246 -13296.188 -13296.188 272.66178 272.66178 67256.225 67256.225 91.273422 91.273422 247000 -13154.059 -13154.059 -13294.046 -13294.046 270.81516 270.81516 67286.48 67286.48 -167.8158 -167.8158 Loop time of 54.4952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.138 hours/ns, 18.350 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.342 | 54.342 | 54.342 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021145 | 0.021145 | 0.021145 | 0.0 | 0.04 Output | 4.8361e-05 | 4.8361e-05 | 4.8361e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.22 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5735 ave 5735 max 5735 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: 223064 ave 223064 max 223064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223064 Ave neighs/atom = 55.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.369318055912, Press = -0.158650619623417 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -13154.059 -13154.059 -13294.046 -13294.046 270.81516 270.81516 67286.48 67286.48 -167.8158 -167.8158 248000 -13154.32 -13154.32 -13296.396 -13296.396 274.85529 274.85529 67383.793 67383.793 -1237.5693 -1237.5693 Loop time of 54.5869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.163 hours/ns, 18.319 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.434 | 54.434 | 54.434 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021071 | 0.021071 | 0.021071 | 0.0 | 0.04 Output | 4.9443e-05 | 4.9443e-05 | 4.9443e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5701 ave 5701 max 5701 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: 223144 ave 223144 max 223144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223144 Ave neighs/atom = 55.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360705169944, Press = -0.194048399535906 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -13154.32 -13154.32 -13296.396 -13296.396 274.85529 274.85529 67383.793 67383.793 -1237.5693 -1237.5693 249000 -13154.777 -13154.777 -13294.125 -13294.125 269.57788 269.57788 67433.475 67433.475 -1679.6884 -1679.6884 Loop time of 54.5714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.159 hours/ns, 18.325 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.418 | 54.418 | 54.418 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021149 | 0.021149 | 0.021149 | 0.0 | 0.04 Output | 5.0865e-05 | 5.0865e-05 | 5.0865e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5719 ave 5719 max 5719 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: 222656 ave 222656 max 222656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222656 Ave neighs/atom = 55.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358205936995, Press = -0.0366340431906097 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -13154.777 -13154.777 -13294.125 -13294.125 269.57788 269.57788 67433.475 67433.475 -1679.6884 -1679.6884 250000 -13153.211 -13153.211 -13292.549 -13292.549 269.55949 269.55949 67317.484 67317.484 -318.96397 -318.96397 Loop time of 54.4138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.115 hours/ns, 18.378 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.261 | 54.261 | 54.261 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021068 | 0.021068 | 0.021068 | 0.0 | 0.04 Output | 4.3652e-05 | 4.3652e-05 | 4.3652e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5704 ave 5704 max 5704 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: 222564 ave 222564 max 222564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222564 Ave neighs/atom = 55.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358025251731, Press = 0.0429090392472953 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -13153.211 -13153.211 -13292.549 -13292.549 269.55949 269.55949 67317.484 67317.484 -318.96397 -318.96397 251000 -13160.464 -13160.464 -13300.43 -13300.43 270.77375 270.77375 67215.425 67215.425 345.67697 345.67697 Loop time of 54.4794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.133 hours/ns, 18.356 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.327 | 54.327 | 54.327 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021078 | 0.021078 | 0.021078 | 0.0 | 0.04 Output | 5.0534e-05 | 5.0534e-05 | 5.0534e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.22 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5702 ave 5702 max 5702 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: 223042 ave 223042 max 223042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223042 Ave neighs/atom = 55.7605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.355309432632, Press = 0.0556572435146876 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -13160.464 -13160.464 -13300.43 -13300.43 270.77375 270.77375 67215.425 67215.425 345.67697 345.67697 252000 -13153.597 -13153.597 -13292.34 -13292.34 268.40718 268.40718 67200.084 67200.084 886.57543 886.57543 Loop time of 54.5007 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.139 hours/ns, 18.348 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.348 | 54.348 | 54.348 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02115 | 0.02115 | 0.02115 | 0.0 | 0.04 Output | 5.0625e-05 | 5.0625e-05 | 5.0625e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.22 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5739 ave 5739 max 5739 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: 222752 ave 222752 max 222752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222752 Ave neighs/atom = 55.688 Neighbor list builds = 0 Dangerous builds = 0 67273.5878486081 LAMMPS calculation completed