LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8809778 2.8809778 2.8809778 Created orthogonal box = (0 0 0) to (28.809778 28.809778 28.809778) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.809778 28.809778 28.809778) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23912.2122169252 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_134550636109_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8134.5883 -8134.5883 -8200 -8200 253.15 253.15 23912.212 23912.212 2921.8191 2921.8191 1000 -8065.2534 -8065.2534 -8132.923 -8132.923 261.88837 261.88837 24021.765 24021.765 3108.0012 3108.0012 Loop time of 95.2483 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.458 hours/ns, 10.499 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.769 | 94.769 | 94.769 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074236 | 0.074236 | 0.074236 | 0.0 | 0.08 Output | 0.00021817 | 0.00021817 | 0.00021817 | 0.0 | 0.00 Modify | 0.34779 | 0.34779 | 0.34779 | 0.0 | 0.37 Other | | 0.05671 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8065.2534 -8065.2534 -8132.923 -8132.923 261.88837 261.88837 24021.765 24021.765 3108.0012 3108.0012 2000 -8065.6114 -8065.6114 -8132.2106 -8132.2106 257.74564 257.74564 24037.014 24037.014 1638.5982 1638.5982 Loop time of 108.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.191 hours/ns, 9.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.14 | 108.14 | 108.14 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080388 | 0.080388 | 0.080388 | 0.0 | 0.07 Output | 0.00021523 | 0.00021523 | 0.00021523 | 0.0 | 0.00 Modify | 0.40175 | 0.40175 | 0.40175 | 0.0 | 0.37 Other | | 0.06036 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116128 ave 116128 max 116128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116128 Ave neighs/atom = 58.064 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8065.6114 -8065.6114 -8132.2106 -8132.2106 257.74564 257.74564 24037.014 24037.014 1638.5982 1638.5982 3000 -8066.8203 -8066.8203 -8131.52 -8131.52 250.3946 250.3946 24039.381 24039.381 1528.5334 1528.5334 Loop time of 113.521 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.534 hours/ns, 8.809 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 | 112.97 | 112.97 | 112.97 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081818 | 0.081818 | 0.081818 | 0.0 | 0.07 Output | 0.00026249 | 0.00026249 | 0.00026249 | 0.0 | 0.00 Modify | 0.40505 | 0.40505 | 0.40505 | 0.0 | 0.36 Other | | 0.06057 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116158 ave 116158 max 116158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116158 Ave neighs/atom = 58.079 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 eevery 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8044.719 -8044.719 -8117.0888 -8117.0888 280.0785 280.0785 24105.587 24105.587 -1423.323 -1423.323 4000 -8043.0294 -8043.0294 -8119.6408 -8119.6408 296.49418 296.49418 24061.937 24061.937 1908.989 1908.989 Loop time of 113.015 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.393 hours/ns, 8.848 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.46 | 112.46 | 112.46 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082378 | 0.082378 | 0.082378 | 0.0 | 0.07 Output | 0.00026185 | 0.00026185 | 0.00026185 | 0.0 | 0.00 Modify | 0.41404 | 0.41404 | 0.41404 | 0.0 | 0.37 Other | | 0.06119 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116206 ave 116206 max 116206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116206 Ave neighs/atom = 58.103 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8043.0294 -8043.0294 -8119.6408 -8119.6408 296.49418 296.49418 24061.937 24061.937 1908.989 1908.989 5000 -8045.0277 -8045.0277 -8124.0092 -8124.0092 305.66673 305.66673 24124.13 24124.13 -3315.411 -3315.411 Loop time of 112.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.333 hours/ns, 8.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.23 | 112.23 | 112.23 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082369 | 0.082369 | 0.082369 | 0.0 | 0.07 Output | 0.00023783 | 0.00023783 | 0.00023783 | 0.0 | 0.00 Modify | 0.42014 | 0.42014 | 0.42014 | 0.0 | 0.37 Other | | 0.06148 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116236 ave 116236 max 116236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116236 Ave neighs/atom = 58.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.79580567948, Press = 2148.15240845576 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8045.0277 -8045.0277 -8124.0092 -8124.0092 305.66673 305.66673 24124.13 24124.13 -3315.411 -3315.411 6000 -8042.8602 -8042.8602 -8117.9177 -8117.9177 290.48032 290.48032 24076.795 24076.795 880.38139 880.38139 Loop time of 112.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.284 hours/ns, 8.879 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.03 | 112.03 | 112.03 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083625 | 0.083625 | 0.083625 | 0.0 | 0.07 Output | 0.00020534 | 0.00020534 | 0.00020534 | 0.0 | 0.00 Modify | 0.44725 | 0.44725 | 0.44725 | 0.0 | 0.40 Other | | 0.06142 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116162 ave 116162 max 116162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116162 Ave neighs/atom = 58.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.643367355729, Press = 60.4061924791895 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8042.8602 -8042.8602 -8117.9177 -8117.9177 290.48032 290.48032 24076.795 24076.795 880.38139 880.38139 7000 -8045.7127 -8045.7127 -8120.8099 -8120.8099 290.63357 290.63357 24074.134 24074.134 680.22539 680.22539 Loop time of 103.249 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.680 hours/ns, 9.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.72 | 102.72 | 102.72 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076542 | 0.076542 | 0.076542 | 0.0 | 0.07 Output | 0.00017115 | 0.00017115 | 0.00017115 | 0.0 | 0.00 Modify | 0.39217 | 0.39217 | 0.39217 | 0.0 | 0.38 Other | | 0.05741 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116226 ave 116226 max 116226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116226 Ave neighs/atom = 58.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.256416146101, Press = 81.1098726647249 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8045.7127 -8045.7127 -8120.8099 -8120.8099 290.63357 290.63357 24074.134 24074.134 680.22539 680.22539 8000 -8040.8687 -8040.8687 -8119.3257 -8119.3257 303.63673 303.63673 24106.641 24106.641 -1549.9398 -1549.9398 Loop time of 96.6141 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.837 hours/ns, 10.350 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.13 | 96.13 | 96.13 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072491 | 0.072491 | 0.072491 | 0.0 | 0.08 Output | 0.00016965 | 0.00016965 | 0.00016965 | 0.0 | 0.00 Modify | 0.35733 | 0.35733 | 0.35733 | 0.0 | 0.37 Other | | 0.05419 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116202 ave 116202 max 116202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116202 Ave neighs/atom = 58.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.664425660947, Press = 27.0437651106569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8040.8687 -8040.8687 -8119.3257 -8119.3257 303.63673 303.63673 24106.641 24106.641 -1549.9398 -1549.9398 9000 -8044.286 -8044.286 -8118.8165 -8118.8165 288.44084 288.44084 24065.142 24065.142 1605.3712 1605.3712 Loop time of 96.6066 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.835 hours/ns, 10.351 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.122 | 96.122 | 96.122 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072878 | 0.072878 | 0.072878 | 0.0 | 0.08 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.35775 | 0.35775 | 0.35775 | 0.0 | 0.37 Other | | 0.05397 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.919247389973, Press = 35.9643911861446 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8044.286 -8044.286 -8118.8165 -8118.8165 288.44084 288.44084 24065.142 24065.142 1605.3712 1605.3712 10000 -8042.539 -8042.539 -8118.4382 -8118.4382 293.73766 293.73766 24130.952 24130.952 -3284.3225 -3284.3225 Loop time of 96.7726 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.881 hours/ns, 10.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.289 | 96.289 | 96.289 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073212 | 0.073212 | 0.073212 | 0.0 | 0.08 Output | 0.00017148 | 0.00017148 | 0.00017148 | 0.0 | 0.00 Modify | 0.35668 | 0.35668 | 0.35668 | 0.0 | 0.37 Other | | 0.05391 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116198 ave 116198 max 116198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = Ave neighs/atom = 58.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.407493520582, Press = 13.6423765111445 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8032.9393 -8032.9393 -8114.0123 -8114.0123 313.76081 313.76081 24141.973 24141.973 -3210.9753 -3210.9753 11000 -8030.5082 -8030.5082 -8112.6297 -8112.6297 317.81835 317.81835 24099.059 24099.059 134.34911 134.34911 Loop time of 112.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.334 hours/ns, 8.865 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.21 | 112.21 | 112.21 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08297 | 0.08297 | 0.08297 | 0.0 | 0.07 Output | 0.00016688 | 0.00016688 | 0.00016688 | 0.0 | 0.00 Modify | 0.44374 | 0.44374 | 0.44374 | 0.0 | 0.39 Other | | 0.06369 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116202 ave 116202 max 116202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116202 Ave neighs/atom = 58.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.562995561874, Press = -3.6140110246105 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8030.5082 -8030.5082 -8112.6297 -8112.6297 317.81835 317.81835 24099.059 24099.059 134.34911 134.34911 12000 -8033.0006 -8033.0006 -8111.6274 -8111.6274 304.29395 304.29395 24067.304 24067.304 2547.4018 2547.4018 Loop time of 112.823 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.340 hours/ns, 8.863 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.23 | 112.23 | 112.23 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08329 | 0.08329 | 0.08329 | 0.0 | 0.07 Output | 0.00016916 | 0.00016916 | 0.00016916 | 0.0 | 0.00 Modify | 0.447 | 0.447 | 0.447 | 0.0 | 0.40 Other | | 0.06382 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116224 ave 116224 max 116224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116224 Ave neighs/atom = 58.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.299188210786, Press = 13.7283839730299 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8033.0006 -8033.0006 -8111.6274 -8111.6274 304.29395 304.29395 24067.304 24067.304 2547.4018 2547.4018 13000 -8031.861 -8031.861 -8111.3967 -8111.3967 307.81112 307.81112 24100.377 24100.377 66.696328 66.696328 Loop time of 112.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.289 hours/ns, 8.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.04 | 112.04 | 112.04 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083898 | 0.083898 | 0.083898 | 0.0 | 0.07 Output | 0.00021286 | 0.00021286 | 0.00021286 | 0.0 | 0.00 Modify | 0.4497 | 0.4497 | 0.4497 | 0.0 | 0.40 Other | | 0.06374 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116240 ave 116240 max 116240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116240 Ave neighs/atom = 58.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.508922911309, Press = 16.1452578051109 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8031.861 -8031.861 -8111.3967 -8111.3967 307.81112 307.81112 24100.377 24100.377 66.696328 66.696328 14000 -8033.4029 -8033.4029 -8113.4616 -8113.4616 309.83533 309.83533 24117.172 24117.172 -1409.1841 -1409.1841 Loop time of 113.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.453 hours/ns, 8.832 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.64 | 112.64 | 112.64 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083282 | 0.083282 | 0.083282 | 0.0 | 0.07 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.44752 | 0.44752 | 0.44752 | 0.0 | 0.40 Other | | 0.06357 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116260 ave 116260 max 116260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116260 Ave neighs/atom = 58.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.64855365488, Press = 7.04070979601401 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8033.4029 -8033.4029 -8113.4616 -8113.4616 309.83533 309.83533 24117.172 24117.172 -1409.1841 -1409.1841 15000 -8031.628 -8031.628 -8112.2718 -8112.2718 312.09983 312.09983 24087.353 24087.353 1090.03 1090.03 Loop time of 113.376 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.493 hours/ns, 8.820 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 | 112.79 | 112.79 | 112.79 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083457 | 0.083457 | 0.083457 | 0.0 | 0.07 Output | 0.00021456 | 0.00021456 | 0.00021456 | 0.0 | 0.00 Modify | 0.44179 | 0.44179 | 0.44179 | 0.0 | 0.39 Other | | 0.06318 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116210 ave 116210 max 116210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116210 Ave neighs/atom = 58.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.597967231223, Press = 4.88950717510629 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8031.628 -8031.628 -8112.2718 -8112.2718 312.09983 312.09983 24087.353 24087.353 1090.03 1090.03 16000 -8035.8047 -8035.8047 -8115.8559 -8115.8559 309.8065 309.8065 24029.849 24029.849 5007.8885 5007.8885 Loop time of 113.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.546 hours/ns, 8.806 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 | 112.97 | 112.97 | 112.97 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08418 | 0.08418 | 0.08418 | 0.0 | 0.07 Output | 0.00022841 | 0.00022841 | 0.00022841 | 0.0 | 0.00 Modify | 0.44832 | 0.44832 | 0.44832 | 0.0 | 0.39 Other | | 0.06319 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116230 ave 116230 max 116230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116230 Ave neighs/atom = 58.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.542901482534, Press = 15.7621376989302 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8035.8047 -8035.8047 -8115.8559 -8115.8559 309.8065 309.8065 24029.849 24029.849 5007.8885 5007.8885 17000 -8033.6596 -8033.6596 -8115.0596 -8115.0596 315.02631 315.02631 24124.069 24124.069 -2042.6611 -2042.6611 Loop time of 113.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.461 hours/ns, 8.829 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 | 112.67 | 112.67 | 112.67 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083674 | 0.083674 | 0.083674 | 0.0 | 0.07 Output | 0.00022909 | 0.00022909 | 0.00022909 | 0.0 | 0.00 Modify | 0.4454 | 0.4454 | 0.4454 | 0.0 | 0.39 Other | | 0.06311 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116262 ave 116262 max 116262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116262 Ave neighs/atom = 58.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.335360460688, Press = 13.0104092237923 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8033.6596 -8033.6596 -8115.0596 -8115.0596 315.02631 315.02631 24124.069 24124.069 -2042.6611 -2042.6611 18000 -8032.5671 -8032.5671 -8112.8727 -8112.8727 310.79107 310.79107 24122.765 24122.765 -1732.0793 -1732.0793 Loop time of 112.615 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.282 hours/ns, 8.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.02 | 112.02 | 112.02 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084365 | 0.084365 | 0.084365 | 0.0 | 0.07 Output | 0.00016673 | 0.00016673 | 0.00016673 | 0.0 | 0.00 Modify | 0.44503 | 0.44503 | 0.44503 | 0.0 | 0.40 Other | | 0.06298 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116180 ave 116180 max 116180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116180 Ave neighs/atom = 58.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.45628099361, Press = 3.43635468528892 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8032.5671 -8032.5671 -8112.8727 -8112.8727 310.79107 310.79107 24122.765 24122.765 -1732.0793 -1732.0793 19000 -8036.7768 -8036.7768 -8116.2029 -8116.2029 307.38708 307.38708 24076.063 24076.063 1425.5029 1425.5029 Loop time of 112.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.290 hours/ns, 8.877 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.05 | 112.05 | 112.05 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084359 | 0.084359 | 0.084359 | 0.0 | 0.07 Output | 0.00021497 | 0.00021497 | 0.00021497 | 0.0 | 0.00 Modify | 0.44654 | 0.44654 | 0.44654 | 0.0 | 0.40 Other | | 0.06243 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116214 ave 116214 max 116214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116214 Ave neighs/atom = 58.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.279452582281, Press = 3.97995610704409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8036.7768 -8036.7768 -8116.2029 -8116.2029 307.38708 307.38708 24076.063 24076.063 1425.5029 1425.5029 20000 -8033.3491 -8033.3491 -8114.07 -8114.07 312.3982 312.3982 24080.626 24080.626 1462.2598 1462.2598 Loop time of 112.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.375 hours/ns, 8.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.36 | 112.36 | 112.36 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08433 | 0.08433 | 0.08433 | 0.0 | 0.07 Output | 0.00016748 | 0.00016748 | 0.00016748 | 0.0 | 0.00 Modify | 0.44632 | 0.44632 | 0.44632 | 0.0 | 0.40 Other | | 0.06255 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116232 ave 116232 max 116232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116232 Ave neighs/atom = 58.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.329485602014, Press = 8.40201555665499 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8033.3491 -8033.3491 -8114.07 -8114.07 312.3982 312.3982 24080.626 24080.626 1462.2598 1462.2598 21000 -8033.3262 -8033.3262 -8114.7073 -8114.7073 314.95302 314.95302 24137.653 24137.653 -3119.0047 -3119.0047 Loop time of 112.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.266 hours/ns, 8.884 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.96 | 111.96 | 111.96 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084153 | 0.084153 | 0.084153 | 0.0 | 0.07 Output | 0.00020036 | 0.00020036 | 0.00020036 | 0.0 | 0.00 Modify | 0.447 | 0.447 | 0.447 | 0.0 | 0.40 Other | | 0.06271 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116230 ave 116230 max 116230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116230 Ave neighs/atom = 58.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.306366187247, Press = 9.21542900120601 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8033.3262 -8033.3262 -8114.7073 -8114.7073 314.95302 314.95302 24137.653 24137.653 -3119.0047 -3119.0047 22000 -8034.0292 -8034.0292 -8112.5653 -8112.5653 303.94272 303.94272 24133.649 24133.649 -2557.531 -2557.531 Loop time of 112.831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.342 hours/ns, 8.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.24 | 112.24 | 112.24 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083973 | 0.083973 | 0.083973 | 0.0 | 0.07 Output | 0.00026959 | 0.00026959 | 0.00026959 | 0.0 | 0.00 Modify | 0.44533 | 0.44533 | 0.44533 | 0.0 | 0.39 Other | | 0.06262 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116184 ave 116184 max 116184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116184 Ave neighs/atom = 58.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.371623464695, Press = 0.156097176680451 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8034.0292 -8034.0292 -8112.5653 -8112.5653 303.94272 303.94272 24133.649 24133.649 -2557.531 -2557.531 23000 -8035.2132 -8035.2132 -8115.0761 -8115.0761 309.07783 309.07783 24078.943 24078.943 1349.1555 1349.1555 Loop time of 112.829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.341 hours/ns, 8.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.23 | 112.23 | 112.23 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084162 | 0.084162 | 0.084162 | 0.0 | 0.07 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.44716 | 0.44716 | 0.44716 | 0.0 | 0.40 Other | | 0.06272 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.420673977602, Press = 3.43753878798603 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8035.2132 -8035.2132 -8115.0761 -8115.0761 309.07783 309.07783 24078.943 24078.943 1349.1555 1349.1555 24000 -8030.2157 -8030.2157 -8113.815 -8113.815 323.53803 323.53803 24089.563 24089.563 876.24889 876.24889 Loop time of 112.989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.386 hours/ns, 8.850 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.4 | 112.4 | 112.4 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082973 | 0.082973 | 0.082973 | 0.0 | 0.07 Output | 0.00016682 | 0.00016682 | 0.00016682 | 0.0 | 0.00 Modify | 0.44173 | 0.44173 | 0.44173 | 0.0 | 0.39 Other | | 0.06271 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116244 ave 116244 max 116244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116244 Ave neighs/atom = 58.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.586845461429, Press = 6.7504610720926 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8030.2157 -8030.2157 -8113.815 -8113.815 323.53803 323.53803 24089.563 24089.563 876.24889 876.24889 25000 -8032.9313 -8032.9313 -8113.4079 -8113.4079 311.45273 311.45273 24120.227 24120.227 -1597.1843 -1597.1843 Loop time of 112.615 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.282 hours/ns, 8.880 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 | 112.02 | 112.02 | 112.02 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084395 | 0.084395 | 0.084395 | 0.0 | 0.07 Output | 0.00017108 | 0.00017108 | 0.00017108 | 0.0 | 0.00 Modify | 0.44412 | 0.44412 | 0.44412 | 0.0 | 0.39 Other | | 0.06305 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116222 ave 116222 max 116222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116222 Ave neighs/atom = 58.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.680100381483, Press = 6.16486983159174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8032.9313 -8032.9313 -8113.4079 -8113.4079 311.45273 311.45273 24120.227 24120.227 -1597.1843 -1597.1843 26000 -8026.6255 -8026.6255 -8108.5827 -8108.5827 317.18284 317.18284 24135.843 24135.843 -2056.8707 -2056.8707 Loop time of 113.312 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.475 hours/ns, 8.825 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 | 112.72 | 112.72 | 112.72 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084236 | 0.084236 | 0.084236 | 0.0 | 0.07 Output | 0.00025956 | 0.00025956 | 0.00025956 | 0.0 | 0.00 Modify | 0.44665 | 0.44665 | 0.44665 | 0.0 | 0.39 Other | | 0.06243 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116206 ave 116206 max 116206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116206 Ave neighs/atom = 58.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.812380877563, Press = 1.50070176907781 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8026.6255 -8026.6255 -8108.5827 -8108.5827 317.18284 317.18284 24135.843 24135.843 -2056.8707 -2056.8707 27000 -8034.6404 -8034.6404 -8113.7593 -8113.7593 306.19822 306.19822 24073.181 24073.181 1923.645 1923.645 Loop time of 109.426 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.396 hours/ns, 9.139 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 | 108.85 | 108.85 | 108.85 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08261 | 0.08261 | 0.08261 | 0.0 | 0.08 Output | 0.00025945 | 0.00025945 | 0.00025945 | 0.0 | 0.00 Modify | 0.42698 | 0.42698 | 0.42698 | 0.0 | 0.39 Other | | 0.06174 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116236 ave 116236 max 116236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116236 Ave neighs/atom = 58.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891763509162, Press = 1.39316348043473 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8034.6404 -8034.6404 -8113.7593 -8113.7593 306.19822 306.19822 24073.181 24073.181 1923.645 1923.645 28000 -8032.6456 -8032.6456 -8113.6502 -8113.6502 313.49611 313.49611 24070.122 24070.122 2205.3698 2205.3698 Loop time of 112.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.771 ns/day, 31.125 hours/ns, 8.925 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.46 | 111.46 | 111.46 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083999 | 0.083999 | 0.083999 | 0.0 | 0.07 Output | 0.00016819 | 0.00016819 | 0.00016819 | 0.0 | 0.00 Modify | 0.44294 | 0.44294 | 0.44294 | 0.0 | 0.40 Other | | 0.06312 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116224 ave 116224 max 116224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116224 Ave neighs/atom = 58.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90931826387, Press = 5.9285939438389 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8032.6456 -8032.6456 -8113.6502 -8113.6502 313.49611 313.49611 24070.122 24070.122 2205.3698 2205.3698 29000 -8032.7679 -8032.7679 -8115.0925 -8115.0925 318.6047 318.6047 24117.324 24117.324 -1588.0325 -1588.0325 Loop time of 113.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.416 hours/ns, 8.842 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 | 112.5 | 112.5 | 112.5 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084858 | 0.084858 | 0.084858 | 0.0 | 0.08 Output | 0.00016892 | 0.00016892 | 0.00016892 | 0.0 | 0.00 Modify | 0.44971 | 0.44971 | 0.44971 | 0.0 | 0.40 Other | | 0.06307 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116212 ave 116212 max 116212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116212 Ave neighs/atom = 58.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.97266469707, Press = 5.54069731258792 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8032.7679 -8032.7679 -8115.0925 -8115.0925 318.6047 318.6047 24117.324 24117.324 -1588.0325 -1588.0325 30000 -8029.5514 -8029.5514 -8113.5728 -8113.5728 325.17141 325.17141 24123.8 24123.8 -1794.2953 -1794.2953 Loop time of 113.459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.516 hours/ns, 8.814 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 | 112.86 | 112.86 | 112.86 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084285 | 0.084285 | 0.084285 | 0.0 | 0.07 Output | 0.00016878 | 0.00016878 | 0.00016878 | 0.0 | 0.00 Modify | 0.44717 | 0.44717 | 0.44717 | 0.0 | 0.39 Other | | 0.06316 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116216 ave 116216 max 116216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116216 Ave neighs/atom = 58.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.076860589116, Press = 1.99224294200149 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8029.5514 -8029.5514 -8113.5728 -8113.5728 325.17141 325.17141 24123.8 24123.8 -1794.2953 -1794.2953 31000 -8034.2716 -8034.2716 -8114.8348 -8114.8348 311.78775 311.78775 24081.311 24081.311 1270.4446 1270.4446 Loop time of 113.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.513 hours/ns, 8.815 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 | 112.85 | 112.85 | 112.85 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084415 | 0.084415 | 0.084415 | 0.0 | 0.07 Output | 0.00020199 | 0.00020199 | 0.00020199 | 0.0 | 0.00 Modify | 0.44926 | 0.44926 | 0.44926 | 0.0 | 0.40 Other | | 0.06458 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116224 ave 116224 max 116224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116224 Ave neighs/atom = 58.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.197114856626, Press = 2.62385708269208 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8034.2716 -8034.2716 -8114.8348 -8114.8348 311.78775 311.78775 24081.311 24081.311 1270.4446 1270.4446 32000 -8029.2682 -8029.2682 -8110.1211 -8110.1211 312.90921 312.90921 24094.334 24094.334 831.45442 831.45442 Loop time of 112.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.370 hours/ns, 8.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.33 | 112.33 | 112.33 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08509 | 0.08509 | 0.08509 | 0.0 | 0.08 Output | 0.00021245 | 0.00021245 | 0.00021245 | 0.0 | 0.00 Modify | 0.45008 | 0.45008 | 0.45008 | 0.0 | 0.40 Other | | 0.06377 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116216 ave 116216 max 116216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116216 Ave neighs/atom = 58.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.239905133373, Press = 3.96762419872153 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8029.2682 -8029.2682 -8110.1211 -8110.1211 312.90921 312.90921 24094.334 24094.334 831.45442 831.45442 33000 -8033.6447 -8033.6447 -8115.6419 -8115.6419 317.33779 317.33779 24107.683 24107.683 -934.58028 -934.58028 Loop time of 112.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.333 hours/ns, 8.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.2 | 112.2 | 112.2 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084049 | 0.084049 | 0.084049 | 0.0 | 0.07 Output | 0.00018281 | 0.00018281 | 0.00018281 | 0.0 | 0.00 Modify | 0.44771 | 0.44771 | 0.44771 | 0.0 | 0.40 Other | | 0.06266 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116224 ave 116224 max 116224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116224 Ave neighs/atom = 58.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.275121877477, Press = 3.2910275615481 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8033.6447 -8033.6447 -8115.6419 -8115.6419 317.33779 317.33779 24107.683 24107.683 -934.58028 -934.58028 34000 -8031.2082 -8031.2082 -8113.4008 -8113.4008 318.09387 318.09387 24100.047 24100.047 -69.20899 -69.20899 Loop time of 112.85 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.347 hours/ns, 8.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.26 | 112.26 | 112.26 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084276 | 0.084276 | 0.084276 | 0.0 | 0.07 Output | 0.00016808 | 0.00016808 | 0.00016808 | 0.0 | 0.00 Modify | 0.44419 | 0.44419 | 0.44419 | 0.0 | 0.39 Other | | 0.06297 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116166 ave 116166 max 116166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116166 Ave neighs/atom = 58.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.244108811006, Press = 2.36631452657419 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8031.2082 -8031.2082 -8113.4008 -8113.4008 318.09387 318.09387 24100.047 24100.047 -69.20899 -69.20899 35000 -8032.9409 -8032.9409 -8114.389 -8114.389 315.2124 315.2124 24083.414 24083.414 1140.7908 1140.7908 Loop time of 113.022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.395 hours/ns, 8.848 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.43 | 112.43 | 112.43 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083972 | 0.083972 | 0.083972 | 0.0 | 0.07 Output | 0.00027304 | 0.00027304 | 0.00027304 | 0.0 | 0.00 Modify | 0.44729 | 0.44729 | 0.44729 | 0.0 | 0.40 Other | | 0.06299 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116214 ave 116214 max 116214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116214 Ave neighs/atom = 58.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.196577543991, Press = 2.92082220480239 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8032.9409 -8032.9409 -8114.389 -8114.389 315.2124 315.2124 24083.414 24083.414 1140.7908 1140.7908 36000 -8031.5547 -8031.5547 -8113.959 -8113.959 318.91335 318.91335 24099.5 24099.5 8.5756545 8.5756545 Loop time of 112.951 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.375 hours/ns, 8.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.35 | 112.35 | 112.35 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084126 | 0.084126 | 0.084126 | 0.0 | 0.07 Output | 0.00016729 | 0.00016729 | 0.00016729 | 0.0 | 0.00 Modify | 0.45099 | 0.45099 | 0.45099 | 0.0 | 0.40 Other | | 0.06281 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116238 ave 116238 max 116238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116238 Ave neighs/atom = 58.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.110704005609, Press = 3.87051658413791 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8031.5547 -8031.5547 -8113.959 -8113.959 318.91335 318.91335 24099.5 24099.5 8.5756545 8.5756545 37000 -8034.9354 -8034.9354 -8112.4209 -8112.4209 299.87719 299.87719 24123.378 24123.378 -1888.6704 -1888.6704 Loop time of 113.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.420 hours/ns, 8.841 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 | 112.52 | 112.52 | 112.52 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084437 | 0.084437 | 0.084437 | 0.0 | 0.07 Output | 0.00025743 | 0.00025743 | 0.00025743 | 0.0 | 0.00 Modify | 0.44847 | 0.44847 | 0.44847 | 0.0 | 0.40 Other | | 0.06252 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116232 ave 116232 max 116232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116232 Ave neighs/atom = 58.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.116453984229, Press = 2.42129149082357 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8034.9354 -8034.9354 -8112.4209 -8112.4209 299.87719 299.87719 24123.378 24123.378 -1888.6704 -1888.6704 38000 -8033.7812 -8033.7812 -8113.0776 -8113.0776 306.88543 306.88543 24093.765 24093.765 418.27324 418.27324 Loop time of 112.748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.319 hours/ns, 8.869 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 | 112.16 | 112.16 | 112.16 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083462 | 0.083462 | 0.083462 | 0.0 | 0.07 Output | 0.00016822 | 0.00016822 | 0.00016822 | 0.0 | 0.00 Modify | 0.44581 | 0.44581 | 0.44581 | 0.0 | 0.40 Other | | 0.06264 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116206 ave 116206 max 116206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116206 Ave neighs/atom = 58.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.095185887132, Press = -0.471080606886613 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8033.7812 -8033.7812 -8113.0776 -8113.0776 306.88543 306.88543 24093.765 24093.765 418.27324 418.27324 39000 -8036.1176 -8036.1176 -8115.262 -8115.262 306.29714 306.29714 24045.347 24045.347 3721.8293 3721.8293 Loop time of 112.884 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.357 hours/ns, 8.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.29 | 112.29 | 112.29 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083497 | 0.083497 | 0.083497 | 0.0 | 0.07 Output | 0.00016775 | 0.00016775 | 0.00016775 | 0.0 | 0.00 Modify | 0.44779 | 0.44779 | 0.44779 | 0.0 | 0.40 Other | | 0.06316 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116236 ave 116236 max 116236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116236 Ave neighs/atom = 58.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131464278005, Press = 2.74037079356194 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8036.1176 -8036.1176 -8115.262 -8115.262 306.29714 306.29714 24045.347 24045.347 3721.8293 3721.8293 40000 -8032.0519 -8032.0519 -8113.7627 -8113.7627 316.22909 316.22909 24101.025 24101.025 -103.73917 -103.73917 Loop time of 112.706 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.307 hours/ns, 8.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.11 | 112.11 | 112.11 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083439 | 0.083439 | 0.083439 | 0.0 | 0.07 Output | 0.00023137 | 0.00023137 | 0.00023137 | 0.0 | 0.00 Modify | 0.44592 | 0.44592 | 0.44592 | 0.0 | 0.40 Other | | 0.06311 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116248 ave 116248 max 116248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116248 Ave neighs/atom = 58.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.092713446209, Press = 3.77827618356191 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8032.0519 -8032.0519 -8113.7627 -8113.7627 316.22909 316.22909 24101.025 24101.025 -103.73917 -103.73917 41000 -8035.1322 -8035.1322 -8116.1616 -8116.1616 313.59212 313.59212 24118.851 24118.851 -1814.1585 -1814.1585 Loop time of 112.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.350 hours/ns, 8.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.26 | 112.26 | 112.26 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083804 | 0.083804 | 0.083804 | 0.0 | 0.07 Output | 0.00017014 | 0.00017014 | 0.00017014 | 0.0 | 0.00 Modify | 0.44866 | 0.44866 | 0.44866 | 0.0 | 0.40 Other | | 0.06326 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116212 ave 116212 max 116212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116212 Ave neighs/atom = 58.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.018711305824, Press = 2.13997660858402 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8035.1322 -8035.1322 -8116.1616 -8116.1616 313.59212 313.59212 24118.851 24118.851 -1814.1585 -1814.1585 42000 -8031.5168 -8031.5168 -8111.7781 -8111.7781 310.6195 310.6195 24094.798 24094.798 580.15047 580.15047 Loop time of 112.806 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.335 hours/ns, 8.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.21 | 112.21 | 112.21 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083581 | 0.083581 | 0.083581 | 0.0 | 0.07 Output | 0.00016812 | 0.00016812 | 0.00016812 | 0.0 | 0.00 Modify | 0.44953 | 0.44953 | 0.44953 | 0.0 | 0.40 Other | | 0.06304 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116198 ave 116198 max 116198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116198 Ave neighs/atom = 58.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963066217049, Press = 0.942979739711112 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8031.5168 -8031.5168 -8111.7781 -8111.7781 310.6195 310.6195 24094.798 24094.798 580.15047 580.15047 43000 -8031.8035 -8031.8035 -8113.1532 -8113.1532 314.83199 314.83199 24070.367 24070.367 2217.7971 2217.7971 Loop time of 107.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.860 hours/ns, 9.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.93 | 106.93 | 106.93 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080378 | 0.080378 | 0.080378 | 0.0 | 0.07 Output | 0.00016825 | 0.00016825 | 0.00016825 | 0.0 | 0.00 Modify | 0.41934 | 0.41934 | 0.41934 | 0.0 | 0.39 Other | | 0.0613 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116248 ave 116248 max 116248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116248 Ave neighs/atom = 58.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.950787430134, Press = 2.93292311837871 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8031.8035 -8031.8035 -8113.1532 -8113.1532 314.83199 314.83199 24070.367 24070.367 2217.7971 2217.7971 44000 -8033.4677 -8033.4677 -8112.9336 -8112.9336 307.54145 307.54145 24110.958 24110.958 -798.78683 -798.78683 Loop time of 96.2149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.726 hours/ns, 10.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.728 | 95.728 | 95.728 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072757 | 0.072757 | 0.072757 | 0.0 | 0.08 Output | 0.00021496 | 0.00021496 | 0.00021496 | 0.0 | 0.00 Modify | 0.35827 | 0.35827 | 0.35827 | 0.0 | 0.37 Other | | 0.05618 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116232 ave 116232 max 116232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116232 Ave neighs/atom = 58.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.020453096729, Press = 4.11728033077482 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8033.4677 -8033.4677 -8112.9336 -8112.9336 307.54145 307.54145 24110.958 24110.958 -798.78683 -798.78683 45000 -8028.3594 -8028.3594 -8114.0799 -8114.0799 331.74743 331.74743 24158.103 24158.103 -4372.0761 -4372.0761 Loop time of 105 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.167 hours/ns, 9.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.46 | 104.46 | 104.46 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078109 | 0.078109 | 0.078109 | 0.0 | 0.07 Output | 0.00016876 | 0.00016876 | 0.00016876 | 0.0 | 0.00 Modify | 0.40431 | 0.40431 | 0.40431 | 0.0 | 0.39 Other | | 0.06006 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116234 ave 116234 max 116234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116234 Ave neighs/atom = 58.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.070215896596, Press = 1.20870781136659 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8028.3594 -8028.3594 -8114.0799 -8114.0799 331.74743 331.74743 24158.103 24158.103 -4372.0761 -4372.0761 46000 -8033.9038 -8033.9038 -8114.6591 -8114.6591 312.53162 312.53162 24088.052 24088.052 794.50757 794.50757 Loop time of 113.048 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.402 hours/ns, 8.846 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.46 | 112.46 | 112.46 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083216 | 0.083216 | 0.083216 | 0.0 | 0.07 Output | 0.00025454 | 0.00025454 | 0.00025454 | 0.0 | 0.00 Modify | 0.44604 | 0.44604 | 0.44604 | 0.0 | 0.39 Other | | 0.06319 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116188 ave 116188 max 116188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116188 Ave neighs/atom = 58.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.111469994922, Press = 0.833887222972718 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8033.9038 -8033.9038 -8114.6591 -8114.6591 312.53162 312.53162 24088.052 24088.052 794.50757 794.50757 47000 -8036.9017 -8036.9017 -8118.1077 -8118.1077 314.27576 314.27576 24078.804 24078.804 1008.281 1008.281 Loop time of 112.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.769 ns/day, 31.216 hours/ns, 8.899 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.79 | 111.79 | 111.79 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082645 | 0.082645 | 0.082645 | 0.0 | 0.07 Output | 0.00016821 | 0.00016821 | 0.00016821 | 0.0 | 0.00 Modify | 0.44396 | 0.44396 | 0.44396 | 0.0 | 0.40 Other | | 0.06352 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116210 ave 116210 max 116210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116210 Ave neighs/atom = 58.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.110389186971, Press = 2.1989653189683 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8036.9017 -8036.9017 -8118.1077 -8118.1077 314.27576 314.27576 24078.804 24078.804 1008.281 1008.281 48000 -8031.9761 -8031.9761 -8113.6672 -8113.6672 316.15306 316.15306 24107.582 24107.582 -541.06805 -541.06805 Loop time of 109.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.305 hours/ns, 9.166 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.53 | 108.53 | 108.53 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081416 | 0.081416 | 0.081416 | 0.0 | 0.07 Output | 0.00016819 | 0.00016819 | 0.00016819 | 0.0 | 0.00 Modify | 0.42731 | 0.42731 | 0.42731 | 0.0 | 0.39 Other | | 0.06226 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116204 ave 116204 max 116204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116204 Ave neighs/atom = 58.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.057400412227, Press = 2.98080482496901 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8031.9761 -8031.9761 -8113.6672 -8113.6672 316.15306 316.15306 24107.582 24107.582 -541.06805 -541.06805 49000 -8037.9541 -8037.9541 -8115.9673 -8115.9673 301.91897 301.91897 24129.81 24129.81 -2836.0429 -2836.0429 Loop time of 96.6186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.838 hours/ns, 10.350 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 | 96.129 | 96.129 | 96.129 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073223 | 0.073223 | 0.073223 | 0.0 | 0.08 Output | 0.00016753 | 0.00016753 | 0.00016753 | 0.0 | 0.00 Modify | 0.35989 | 0.35989 | 0.35989 | 0.0 | 0.37 Other | | 0.0567 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116190 ave 116190 max 116190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116190 Ave neighs/atom = 58.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.013380415273, Press = 1.48638795347706 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8037.9541 -8037.9541 -8115.9673 -8115.9673 301.91897 301.91897 24129.81 24129.81 -2836.0429 -2836.0429 50000 -8033.0292 -8033.0292 -8116.6416 -8116.6416 323.58864 323.58864 24089.326 24089.326 592.16566 592.16566 Loop time of 96.4676 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.797 hours/ns, 10.366 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 | 95.978 | 95.978 | 95.978 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073086 | 0.073086 | 0.073086 | 0.0 | 0.08 Output | 0.00016811 | 0.00016811 | 0.00016811 | 0.0 | 0.00 Modify | 0.36072 | 0.36072 | 0.36072 | 0.0 | 0.37 Other | | 0.05596 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116216 ave 116216 max 116216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116216 Ave neighs/atom = 58.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.018234578412, Press = -1.40289726998731 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8033.0292 -8033.0292 -8116.6416 -8116.6416 323.58864 323.58864 24089.326 24089.326 592.16566 592.16566 51000 -8030.9652 -8030.9652 -8111.899 -8111.899 313.22195 313.22195 24068.104 24068.104 2620.7245 2620.7245 Loop time of 96.5556 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.821 hours/ns, 10.357 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 | 96.066 | 96.066 | 96.066 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073497 | 0.073497 | 0.073497 | 0.0 | 0.08 Output | 0.00016778 | 0.00016778 | 0.00016778 | 0.0 | 0.00 Modify | 0.35995 | 0.35995 | 0.35995 | 0.0 | 0.37 Other | | 0.0562 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116168 ave 116168 max 116168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116168 Ave neighs/atom = 58.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.048107363873, Press = 2.53911461191196 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8030.9652 -8030.9652 -8111.899 -8111.899 313.22195 313.22195 24068.104 24068.104 2620.7245 2620.7245 52000 -8030.8807 -8030.8807 -8112.0273 -8112.0273 314.04569 314.04569 24111.511 24111.511 -670.59312 -670.59312 Loop time of 99.8232 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.729 hours/ns, 10.018 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 | 99.311 | 99.311 | 99.311 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075534 | 0.075534 | 0.075534 | 0.0 | 0.08 Output | 0.00016685 | 0.00016685 | 0.00016685 | 0.0 | 0.00 Modify | 0.37876 | 0.37876 | 0.37876 | 0.0 | 0.38 Other | | 0.05808 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116258 ave 116258 max 116258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116258 Ave neighs/atom = 58.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.124501876988, Press = 3.1188851615338 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8030.8807 -8030.8807 -8112.0273 -8112.0273 314.04569 314.04569 24111.511 24111.511 -670.59312 -670.59312 53000 -8033.0096 -8033.0096 -8113.3021 -8113.3021 310.74033 310.74033 24129.574 24129.574 -2242.1866 -2242.1866 Loop time of 112.802 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.334 hours/ns, 8.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.21 | 112.21 | 112.21 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083477 | 0.083477 | 0.083477 | 0.0 | 0.07 Output | 0.0001714 | 0.0001714 | 0.0001714 | 0.0 | 0.00 Modify | 0.44518 | 0.44518 | 0.44518 | 0.0 | 0.39 Other | | 0.06384 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116224 ave 116224 max 116224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116224 Ave neighs/atom = 58.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.133049559255, Press = 1.51636853541877 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8033.0096 -8033.0096 -8113.3021 -8113.3021 310.74033 310.74033 24129.574 24129.574 -2242.1866 -2242.1866 54000 -8029.9791 -8029.9791 -8110.9788 -8110.9788 313.47704 313.47704 24096.906 24096.906 582.64944 582.64944 Loop time of 112.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.348 hours/ns, 8.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.26 | 112.26 | 112.26 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084009 | 0.084009 | 0.084009 | 0.0 | 0.07 Output | 0.00027328 | 0.00027328 | 0.00027328 | 0.0 | 0.00 Modify | 0.4488 | 0.4488 | 0.4488 | 0.0 | 0.40 Other | | 0.06417 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116196 ave 116196 max 116196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116196 Ave neighs/atom = 58.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.196645925953, Press = 0.977745244873179 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8029.9791 -8029.9791 -8110.9788 -8110.9788 313.47704 313.47704 24096.906 24096.906 582.64944 582.64944 55000 -8030.5707 -8030.5707 -8112.7567 -8112.7567 318.06799 318.06799 24070.916 24070.916 2319.4009 2319.4009 Loop time of 113.041 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.400 hours/ns, 8.846 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.45 | 112.45 | 112.45 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083488 | 0.083488 | 0.083488 | 0.0 | 0.07 Output | 0.0001701 | 0.0001701 | 0.0001701 | 0.0 | 0.00 Modify | 0.44639 | 0.44639 | 0.44639 | 0.0 | 0.39 Other | | 0.0638 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116256 ave 116256 max 116256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116256 Ave neighs/atom = 58.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.196780434859, Press = 2.25225620665647 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8030.5707 -8030.5707 -8112.7567 -8112.7567 318.06799 318.06799 24070.916 24070.916 2319.4009 2319.4009 56000 -8036.2908 -8036.2908 -8115.24 -8115.24 305.54151 305.54151 24103.866 24103.866 -533.71015 -533.71015 Loop time of 112.992 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.387 hours/ns, 8.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.4 | 112.4 | 112.4 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083624 | 0.083624 | 0.083624 | 0.0 | 0.07 Output | 0.00021813 | 0.00021813 | 0.00021813 | 0.0 | 0.00 Modify | 0.44704 | 0.44704 | 0.44704 | 0.0 | 0.40 Other | | 0.06359 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116242 ave 116242 max 116242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116242 Ave neighs/atom = 58.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.164544202403, Press = 4.17717661753793 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8036.2908 -8036.2908 -8115.24 -8115.24 305.54151 305.54151 24103.866 24103.866 -533.71015 -533.71015 57000 -8032.1098 -8032.1098 -8112.3786 -8112.3786 310.64876 310.64876 24141.839 24141.839 -3097.3955 -3097.3955 Loop time of 113.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.410 hours/ns, 8.844 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.48 | 112.48 | 112.48 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083746 | 0.083746 | 0.083746 | 0.0 | 0.07 Output | 0.00023062 | 0.00023062 | 0.00023062 | 0.0 | 0.00 Modify | 0.4457 | 0.4457 | 0.4457 | 0.0 | 0.39 Other | | 0.06358 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116206 ave 116206 max 116206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116206 Ave neighs/atom = 58.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.127428071836, Press = 1.53949187889922 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8032.1098 -8032.1098 -8112.3786 -8112.3786 310.64876 310.64876 24141.839 24141.839 -3097.3955 -3097.3955 58000 -8032.3151 -8032.3151 -8113.5551 -8113.5551 314.40738 314.40738 24090.558 24090.558 853.06976 853.06976 Loop time of 113.105 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.418 hours/ns, 8.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.51 | 112.51 | 112.51 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083818 | 0.083818 | 0.083818 | 0.0 | 0.07 Output | 0.00020945 | 0.00020945 | 0.00020945 | 0.0 | 0.00 Modify | 0.4483 | 0.4483 | 0.4483 | 0.0 | 0.40 Other | | 0.063 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116170 ave 116170 max 116170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116170 Ave neighs/atom = 58.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.110960085973, Press = 1.07877646962781 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8032.3151 -8032.3151 -8113.5551 -8113.5551 314.40738 314.40738 24090.558 24090.558 853.06976 853.06976 59000 -8033.2807 -8033.2807 -8115.7205 -8115.7205 319.05056 319.05056 24081.726 24081.726 1131.6592 1131.6592 Loop time of 112.852 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.348 hours/ns, 8.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.26 | 112.26 | 112.26 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083752 | 0.083752 | 0.083752 | 0.0 | 0.07 Output | 0.00022112 | 0.00022112 | 0.00022112 | 0.0 | 0.00 Modify | 0.44833 | 0.44833 | 0.44833 | 0.0 | 0.40 Other | | 0.06305 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.155392542366, Press = 2.16472441254093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8033.2807 -8033.2807 -8115.7205 -8115.7205 319.05056 319.05056 24081.726 24081.726 1131.6592 1131.6592 60000 -8030.1516 -8030.1516 -8113.2668 -8113.2668 321.66473 321.66473 24110.291 24110.291 -714.88413 -714.88413 Loop time of 112.798 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.333 hours/ns, 8.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.2 | 112.2 | 112.2 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084205 | 0.084205 | 0.084205 | 0.0 | 0.07 Output | 0.00017073 | 0.00017073 | 0.00017073 | 0.0 | 0.00 Modify | 0.44601 | 0.44601 | 0.44601 | 0.0 | 0.40 Other | | 0.06305 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116228 ave 116228 max 116228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116228 Ave neighs/atom = 58.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165320198152, Press = 2.32171797287163 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8030.1516 -8030.1516 -8113.2668 -8113.2668 321.66473 321.66473 24110.291 24110.291 -714.88413 -714.88413 61000 -8032.4634 -8032.4634 -8113.0152 -8113.0152 311.74377 311.74377 24115.578 24115.578 -1245.6275 -1245.6275 Loop time of 112.832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.342 hours/ns, 8.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.24 | 112.24 | 112.24 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08523 | 0.08523 | 0.08523 | 0.0 | 0.08 Output | 0.00023216 | 0.00023216 | 0.00023216 | 0.0 | 0.00 Modify | 0.44601 | 0.44601 | 0.44601 | 0.0 | 0.40 Other | | 0.06329 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116182 ave 116182 max 116182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116182 Ave neighs/atom = 58.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.229938553482, Press = 0.941161162412551 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8032.4634 -8032.4634 -8113.0152 -8113.0152 311.74377 311.74377 24115.578 24115.578 -1245.6275 -1245.6275 62000 -8032.255 -8032.255 -8114.5531 -8114.5531 318.50206 318.50206 24074.338 24074.338 1825.2304 1825.2304 Loop time of 108.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.121 hours/ns, 9.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.87 | 107.87 | 107.87 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080363 | 0.080363 | 0.080363 | 0.0 | 0.07 Output | 0.00017 | 0.00017 | 0.00017 | 0.0 | 0.00 Modify | 0.42512 | 0.42512 | 0.42512 | 0.0 | 0.39 Other | | 0.06183 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116256 ave 116256 max 116256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116256 Ave neighs/atom = 58.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.251327189271, Press = 0.775386779310792 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8032.255 -8032.255 -8114.5531 -8114.5531 318.50206 318.50206 24074.338 24074.338 1825.2304 1825.2304 63000 -8035.9592 -8035.9592 -8115.67 -8115.67 308.4891 308.4891 24057.094 24057.094 2922.6585 2922.6585 Loop time of 96.9409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.928 hours/ns, 10.316 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.449 | 96.449 | 96.449 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073548 | 0.073548 | 0.073548 | 0.0 | 0.08 Output | 0.00016962 | 0.00016962 | 0.00016962 | 0.0 | 0.00 Modify | 0.36149 | 0.36149 | 0.36149 | 0.0 | 0.37 Other | | 0.05702 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116224 ave 116224 max 116224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116224 Ave neighs/atom = 58.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267537160309, Press = 2.84736046621806 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8035.9592 -8035.9592 -8115.67 -8115.67 308.4891 308.4891 24057.094 24057.094 2922.6585 2922.6585 64000 -8032.3725 -8032.3725 -8111.1727 -8111.1727 304.96504 304.96504 24129.159 24129.159 -2122.5079 -2122.5079 Loop time of 96.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.776 hours/ns, 10.374 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 | 95.902 | 95.902 | 95.902 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073373 | 0.073373 | 0.073373 | 0.0 | 0.08 Output | 0.00016925 | 0.00016925 | 0.00016925 | 0.0 | 0.00 Modify | 0.36134 | 0.36134 | 0.36134 | 0.0 | 0.37 Other | | 0.0576 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116240 ave 116240 max 116240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116240 Ave neighs/atom = 58.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.265215606905, Press = 2.53455369535771 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8032.3725 -8032.3725 -8111.1727 -8111.1727 304.96504 304.96504 24129.159 24129.159 -2122.5079 -2122.5079 65000 -8034.4876 -8034.4876 -8116.2476 -8116.2476 316.41965 316.41965 24121.541 24121.541 -1984.1639 -1984.1639 Loop time of 96.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.908 hours/ns, 10.323 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 | 96.376 | 96.376 | 96.376 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073704 | 0.073704 | 0.073704 | 0.0 | 0.08 Output | 0.00016805 | 0.00016805 | 0.00016805 | 0.0 | 0.00 Modify | 0.36157 | 0.36157 | 0.36157 | 0.0 | 0.37 Other | | 0.05665 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116210 ave 116210 max 116210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116210 Ave neighs/atom = 58.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.257477848523, Press = 0.680654642144151 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8034.4876 -8034.4876 -8116.2476 -8116.2476 316.41965 316.41965 24121.541 24121.541 -1984.1639 -1984.1639 66000 -8029.2041 -8029.2041 -8110.7063 -8110.7063 315.42172 315.42172 24075.518 24075.518 2176.1547 2176.1547 Loop time of 96.7633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.879 hours/ns, 10.334 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 | 96.271 | 96.271 | 96.271 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072944 | 0.072944 | 0.072944 | 0.0 | 0.08 Output | 0.00017051 | 0.00017051 | 0.00017051 | 0.0 | 0.00 Modify | 0.3624 | 0.3624 | 0.3624 | 0.0 | 0.37 Other | | 0.05707 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116176 ave 116176 max 116176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116176 Ave neighs/atom = 58.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.262132673872, Press = 1.12541398210002 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8029.2041 -8029.2041 -8110.7063 -8110.7063 315.42172 315.42172 24075.518 24075.518 2176.1547 2176.1547 67000 -8032.0906 -8032.0906 -8112.0714 -8112.0714 309.53377 309.53377 24084.482 24084.482 1340.2872 1340.2872 Loop time of 96.6986 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.861 hours/ns, 10.341 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 | 96.206 | 96.206 | 96.206 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073635 | 0.073635 | 0.073635 | 0.0 | 0.08 Output | 0.00016908 | 0.00016908 | 0.00016908 | 0.0 | 0.00 Modify | 0.36079 | 0.36079 | 0.36079 | 0.0 | 0.37 Other | | 0.05764 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116268 ave 116268 max 116268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116268 Ave neighs/atom = 58.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.265218619511, Press = 2.20532696803916 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8032.0906 -8032.0906 -8112.0714 -8112.0714 309.53377 309.53377 24084.482 24084.482 1340.2872 1340.2872 68000 -8034.24 -8034.24 -8113.9363 -8113.9363 308.43297 308.43297 24101.078 24101.078 -86.057501 -86.057501 Loop time of 96.7683 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.880 hours/ns, 10.334 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 | 96.277 | 96.277 | 96.277 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073788 | 0.073788 | 0.073788 | 0.0 | 0.08 Output | 0.00016796 | 0.00016796 | 0.00016796 | 0.0 | 0.00 Modify | 0.36034 | 0.36034 | 0.36034 | 0.0 | 0.37 Other | | 0.05724 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116236 ave 116236 max 116236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116236 Ave neighs/atom = 58.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.255922105181, Press = 1.7469365454451 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8034.24 -8034.24 -8113.9363 -8113.9363 308.43297 308.43297 24101.078 24101.078 -86.057501 -86.057501 69000 -8034.7589 -8034.7589 -8115.9308 -8115.9308 314.14375 314.14375 24103.856 24103.856 -651.82738 -651.82738 Loop time of 96.9268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.924 hours/ns, 10.317 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 | 96.437 | 96.437 | 96.437 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073753 | 0.073753 | 0.073753 | 0.0 | 0.08 Output | 0.00020435 | 0.00020435 | 0.00020435 | 0.0 | 0.00 Modify | 0.35941 | 0.35941 | 0.35941 | 0.0 | 0.37 Other | | 0.05677 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116238 ave 116238 max 116238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116238 Ave neighs/atom = 58.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.202571501217, Press = 1.31288213011324 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8034.7589 -8034.7589 -8115.9308 -8115.9308 314.14375 314.14375 24103.856 24103.856 -651.82738 -651.82738 70000 -8031.6191 -8031.6191 -8111.914 -8111.914 310.74952 310.74952 24096.663 24096.663 342.31917 342.31917 Loop time of 96.8284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.897 hours/ns, 10.328 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 | 96.336 | 96.336 | 96.336 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073657 | 0.073657 | 0.073657 | 0.0 | 0.08 Output | 0.0001685 | 0.0001685 | 0.0001685 | 0.0 | 0.00 Modify | 0.36178 | 0.36178 | 0.36178 | 0.0 | 0.37 Other | | 0.05701 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116216 ave 116216 max 116216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116216 Ave neighs/atom = 58.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184558453094, Press = 1.26648458388004 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8031.6191 -8031.6191 -8111.914 -8111.914 310.74952 310.74952 24096.663 24096.663 342.31917 342.31917 71000 -8033.3935 -8033.3935 -8114.2491 -8114.2491 312.9197 312.9197 24091.377 24091.377 568.3961 568.3961 Loop time of 96.6547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.849 hours/ns, 10.346 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 | 96.162 | 96.162 | 96.162 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074029 | 0.074029 | 0.074029 | 0.0 | 0.08 Output | 0.00017068 | 0.00017068 | 0.00017068 | 0.0 | 0.00 Modify | 0.3611 | 0.3611 | 0.3611 | 0.0 | 0.37 Other | | 0.05763 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116264 ave 116264 max 116264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116264 Ave neighs/atom = 58.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.191029178798, Press = 1.62457759682303 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8033.3935 -8033.3935 -8114.2491 -8114.2491 312.9197 312.9197 24091.377 24091.377 568.3961 568.3961 72000 -8029.2999 -8029.2999 -8112.931 -8112.931 323.66082 323.66082 24109.34 24109.34 -676.96423 -676.96423 Loop time of 96.6323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.842 hours/ns, 10.349 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 | 96.14 | 96.14 | 96.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074009 | 0.074009 | 0.074009 | 0.0 | 0.08 Output | 0.0001692 | 0.0001692 | 0.0001692 | 0.0 | 0.00 Modify | 0.36106 | 0.36106 | 0.36106 | 0.0 | 0.37 Other | | 0.05736 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116196 ave 116196 max 116196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116196 Ave neighs/atom = 58.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.230601523359, Press = 1.38759063494938 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8029.2999 -8029.2999 -8112.931 -8112.931 323.66082 323.66082 24109.34 24109.34 -676.96423 -676.96423 73000 -8035.1408 -8035.1408 -8113.0307 -8113.0307 301.44196 301.44196 24096.311 24096.311 256.64238 256.64238 Loop time of 111.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.774 ns/day, 31.015 hours/ns, 8.956 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.07 | 111.07 | 111.07 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083125 | 0.083125 | 0.083125 | 0.0 | 0.07 Output | 0.00016902 | 0.00016902 | 0.00016902 | 0.0 | 0.00 Modify | 0.43823 | 0.43823 | 0.43823 | 0.0 | 0.39 Other | | 0.06306 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116228 ave 116228 max 116228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116228 Ave neighs/atom = 58.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.23859093913, Press = 1.03546111578341 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8035.1408 -8035.1408 -8113.0307 -8113.0307 301.44196 301.44196 24096.311 24096.311 256.64238 256.64238 74000 -8033.7501 -8033.7501 -8114.103 -8114.103 310.97409 310.97409 24080.491 24080.491 1429.9076 1429.9076 Loop time of 112.607 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.280 hours/ns, 8.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.01 | 112.01 | 112.01 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083922 | 0.083922 | 0.083922 | 0.0 | 0.07 Output | 0.00016803 | 0.00016803 | 0.00016803 | 0.0 | 0.00 Modify | 0.44526 | 0.44526 | 0.44526 | 0.0 | 0.40 Other | | 0.06332 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116244 ave 116244 max 116244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116244 Ave neighs/atom = 58.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263918428014, Press = 1.24560903822647 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8033.7501 -8033.7501 -8114.103 -8114.103 310.97409 310.97409 24080.491 24080.491 1429.9076 1429.9076 75000 -8035.0595 -8035.0595 -8114.8083 -8114.8083 308.63598 308.63598 24090.55 24090.55 453.47986 453.47986 Loop time of 112.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.295 hours/ns, 8.876 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.07 | 112.07 | 112.07 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083932 | 0.083932 | 0.083932 | 0.0 | 0.07 Output | 0.00016942 | 0.00016942 | 0.00016942 | 0.0 | 0.00 Modify | 0.44761 | 0.44761 | 0.44761 | 0.0 | 0.40 Other | | 0.06344 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116184 ave 116184 max 116184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116184 Ave neighs/atom = 58.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.286851412287, Press = 2.07290555266994 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8035.0595 -8035.0595 -8114.8083 -8114.8083 308.63598 30 291.51973 24085.219 24085.219 -80.461583 -80.461583 76000 -8043.388 -8043.388 -8119.1353 -8119.1353 293.15019 293.15019 24075.455 24075.455 870.1687 870.1687 Loop time of 113.431 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.509 hours/ns, 8.816 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 | 112.84 | 112.84 | 112.84 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083727 | 0.083727 | 0.083727 | 0.0 | 0.07 Output | 0.00016946 | 0.00016946 | 0.00016946 | 0.0 | 0.00 Modify | 0.44558 | 0.44558 | 0.44558 | 0.0 | 0.39 Other | | 0.06122 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116176 ave 116176 max 116176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116176 Ave neighs/atom = 58.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.349062480278, Press = 2.09161742430296 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8043.388 -8043.388 -8119.1353 -8119.1353 293.15019 293.15019 24075.455 24075.455 870.1687 870.1687 77000 -8041.3638 -8041.3638 -8119.1762 -8119.1762 301.14211 301.14211 24110.285 24110.285 -1720.9923 -1720.9923 Loop time of 113.469 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.519 hours/ns, 8.813 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 | 112.87 | 112.87 | 112.87 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083497 | 0.083497 | 0.083497 | 0.0 | 0.07 Output | 0.00023383 | 0.00023383 | 0.00023383 | 0.0 | 0.00 Modify | 0.44927 | 0.44927 | 0.44927 | 0.0 | 0.40 Other | | 0.06191 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116164 ave 116164 max 116164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116164 Ave neighs/atom = 58.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.338370357886, Press = 1.77440993657167 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8041.3638 -8041.3638 -8119.1762 -8119.1762 301.14211 301.14211 24110.285 24110.285 -1720.9923 -1720.9923 78000 -8045.0654 -8045.0654 -8120.059 -8120.059 290.23329 290.23329 24039.427 24039.427 3464.5792 3464.5792 Loop time of 113.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.515 hours/ns, 8.814 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 | 112.86 | 112.86 | 112.86 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084791 | 0.084791 | 0.084791 | 0.0 | 0.07 Output | 0.00017314 | 0.00017314 | 0.00017314 | 0.0 | 0.00 Modify | 0.44874 | 0.44874 | 0.44874 | 0.0 | 0.40 Other | | 0.06216 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116152 ave 116152 max 116152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116152 Ave neighs/atom = 58.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.352739875683, Press = 1.83278628226503 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8045.0654 -8045.0654 -8120.059 -8120.059 290.23329 290.23329 24039.427 24039.427 3464.5792 3464.5792 79000 -8041.7093 -8041.7093 -8118.6607 -8118.6607 297.81 297.81 24126.237 24126.237 -2970.0983 -2970.0983 Loop time of 110.329 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.647 hours/ns, 9.064 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 | 109.75 | 109.75 | 109.75 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081899 | 0.081899 | 0.081899 | 0.0 | 0.07 Output | 0.00016993 | 0.00016993 | 0.00016993 | 0.0 | 0.00 Modify | 0.43181 | 0.43181 | 0.43181 | 0.0 | 0.39 Other | | 0.06074 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116200 ave 116200 max 116200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116200 Ave neighs/atom = 58.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.384973475244, Press = 2.20318043662206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8041.7093 -8041.7093 -8118.6607 -8118.6607 297.81 297.81 24126.237 24126.237 -2970.0983 -2970.0983 80000 -8043.2576 -8043.2576 -8119.0471 -8119.0471 293.31307 293.31307 24058.911 24058.911 2056.9505 2056.9505 Loop time of 97.0898 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.969 hours/ns, 10.300 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 | 96.6 | 96.6 | 96.6 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073263 | 0.073263 | 0.073263 | 0.0 | 0.08 Output | 0.00017024 | 0.00017024 | 0.00017024 | 0.0 | 0.00 Modify | 0.36065 | 0.36065 | 0.36065 | 0.0 | 0.37 Other | | 0.05542 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116174 ave 116174 max 116174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116174 Ave neighs/atom = 58.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392653119122, Press = 1.47073035107366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8043.2576 -8043.2576 -8119.0471 -8119.0471 293.31307 293.31307 24058.911 24058.911 2056.9505 2056.9505 81000 -8046.9206 -8046.9206 -8120.6393 -8120.6393 285.29908 285.29908 24094.18 24094.18 -940.9789 -940.9789 Loop time of 96.4098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.780 hours/ns, 10.372 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 | 95.924 | 95.924 | 95.924 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072181 | 0.072181 | 0.072181 | 0.0 | 0.07 Output | 0.00020016 | 0.00020016 | 0.00020016 | 0.0 | 0.00 Modify | 0.35779 | 0.35779 | 0.35779 | 0.0 | 0.37 Other | | 0.05542 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116210 ave 116210 max 116210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116210 Ave neighs/atom = 58.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387250118776, Press = 2.20926436828071 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8046.9206 -8046.9206 -8120.6393 -8120.6393 285.29908 285.29908 24094.18 24094.18 -940.9789 -940.9789 82000 -8042.9601 -8042.9601 -8120.2356 -8120.2356 299.06412 299.06412 24082.049 24082.049 289.34063 289.34063 Loop time of 96.668 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.852 hours/ns, 10.345 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 | 96.182 | 96.182 | 96.182 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072357 | 0.072357 | 0.072357 | 0.0 | 0.07 Output | 0.00017083 | 0.00017083 | 0.00017083 | 0.0 | 0.00 Modify | 0.35815 | 0.35815 | 0.35815 | 0.0 | 0.37 Other | | 0.05531 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116204 ave 116204 max 116204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116204 Ave neighs/atom = 58.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362203590088, Press = 1.60277019077737 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8042.9601 -8042.9601 -8120.2356 -8120.2356 299.06412 299.06412 24082.049 24082.049 289.34063 289.34063 83000 -8044.552 -8044.552 -8121.393 -8121.393 297.38228 297.38228 24088.625 24088.625 -509.14245 -509.14245 Loop time of 110.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.781 ns/day, 30.732 hours/ns, 9.039 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 | 110.06 | 110.06 | 110.06 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080001 | 0.080001 | 0.080001 | 0.0 | 0.07 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.43214 | 0.43214 | 0.43214 | 0.0 | 0.39 Other | | 0.06182 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116176 ave 116176 max 116176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116176 Ave neighs/atom = 58.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.363912874749, Press = 1.84574827944329 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8044.552 -8044.552 -8121.393 -8121.393 297.38228 297.38228 24088.625 24088.625 -509.14245 -509.14245 84000 -8042.341 -8042.341 -8118.3724 -8118.3724 294.24953 294.24953 24088.837 24088.837 -46.626422 -46.626422 Loop time of 111.418 on 1 procs for 1000 steps with 2000 atoms Performance: 0.775 ns/day, 30.949 hours/ns, 8.975 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 | 110.84 | 110.84 | 110.84 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081497 | 0.081497 | 0.081497 | 0.0 | 0.07 Output | 0.00017248 | 0.00017248 | 0.00017248 | 0.0 | 0.00 Modify | 0.43482 | 0.43482 | 0.43482 | 0.0 | 0.39 Other | | 0.06307 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116178 ave 116178 max 116178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116178 Ave neighs/atom = 58.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.344427368656, Press = 1.67279100075726 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8042.341 -8042.341 -8118.3724 -8118.3724 294.24953 294.24953 24088.837 24088.837 -46.626422 -46.626422 85000 -8046.7169 -8046.7169 -8121.6272 -8121.6272 289.91058 289.91058 24080.925 24080.925 3.0405092 3.0405092 Loop time of 113.799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.611 hours/ns, 8.787 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 | 113.2 | 113.2 | 113.2 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084907 | 0.084907 | 0.084907 | 0.0 | 0.07 Output | 0.00016655 | 0.00016655 | 0.00016655 | 0.0 | 0.00 Modify | 0.45493 | 0.45493 | 0.45493 | 0.0 | 0.40 Other | | 0.0639 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116186 ave 116186 max 116186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116186 Ave neighs/atom = 58.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.329583563078, Press = 1.48277517684734 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8046.7169 -8046.7169 -8121.6272 -8121.6272 289.91058 289.91058 24080.925 24080.925 3.0405092 3.0405092 86000 -8042.1075 -8042.1075 -8118.0135 -8118.0135 293.76409 293.76409 24084.568 24084.568 331.98302 331.98302 Loop time of 113.349 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.486 hours/ns, 8.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.76 | 112.76 | 112.76 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082799 | 0.082799 | 0.082799 | 0.0 | 0.07 Output | 0.00017004 | 0.00017004 | 0.00017004 | 0.0 | 0.00 Modify | 0.44597 | 0.44597 | 0.44597 | 0.0 | 0.39 Other | | 0.06231 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116194 ave 116194 max 116194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116194 Ave neighs/atom = 58.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.314631621125, Press = 1.99552947137974 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8042.1075 -8042.1075 -8118.0135 -8118.0135 293.76409 293.76409 24084.568 24084.568 331.98302 331.98302 87000 -8046.9848 -8046.9848 -8120.4802 -8120.4802 284.43484 284.43484 24096.305 24096.305 -1024.5772 -1024.5772 Loop time of 113.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.526 hours/ns, 8.811 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 | 112.9 | 112.9 | 112.9 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082823 | 0.082823 | 0.082823 | 0.0 | 0.07 Output | 0.00020717 | 0.00020717 | 0.00020717 | 0.0 | 0.00 Modify | 0.4483 | 0.4483 | 0.4483 | 0.0 | 0.40 Other | | 0.06278 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116192 ave 116192 max 116192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116192 Ave neighs/atom = 58.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.298025029989, Press = 1.14871634694952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8046.9848 -8046.9848 -8120.4802 -8120.4802 284.43484 284.43484 24096.305 24096.305 -1024.5772 -1024.5772 88000 -8042.6204 -8042.6204 -8118.4577 -8118.4577 293.49844 293.49844 24061.009 24061.009 2057.5998 2057.5998 Loop time of 112.983 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.384 hours/ns, 8.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.39 | 112.39 | 112.39 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083029 | 0.083029 | 0.083029 | 0.0 | 0.07 Output | 0.00017036 | 0.00017036 | 0.00017036 | 0.0 | 0.00 Modify | 0.44314 | 0.44314 | 0.44314 | 0.0 | 0.39 Other | | 0.06244 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116168 ave 116168 max 116168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116168 Ave neighs/atom = 58.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.278449429877, Press = 1.96940367176936 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8042.6204 -8042.6204 -8118.4577 -8118.4577 293.49844 293.49844 24061.009 24061.009 2057.5998 2057.5998 89000 -8044.4699 -8044.4699 -8119.4553 -8119.4553 290.20129 290.20129 24131.132 24131.132 -3368.8965 -3368.8965 Loop time of 111.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.772 ns/day, 31.107 hours/ns, 8.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.4 | 111.4 | 111.4 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082031 | 0.082031 | 0.082031 | 0.0 | 0.07 Output | 0.00016802 | 0.00016802 | 0.00016802 | 0.0 | 0.00 Modify | 0.4388 | 0.4388 | 0.4388 | 0.0 | 0.39 Other | | 0.06256 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116212 ave 116212 max 116212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116212 Ave neighs/atom = 58.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.284301853977, Press = 1.34418062136134 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8044.4699 -8044.4699 -8119.4553 -8119.4553 290.20129 290.20129 24131.132 24131.132 -3368.8965 -3368.8965 90000 -8044.0275 -8044.0275 -8118.9541 -8118.9541 289.97339 289.97339 24041.111 24041.111 3579.9366 3579.9366 Loop time of 113.481 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.522 hours/ns, 8.812 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.89 | 112.89 | 112.89 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083192 | 0.083192 | 0.083192 | 0.0 | 0.07 Output | 0.00016786 | 0.00016786 | 0.00016786 | 0.0 | 0.00 Modify | 0.44537 | 0.44537 | 0.44537 | 0.0 | 0.39 Other | | 0.06207 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116190 ave 116190 max 116190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116190 Ave neighs/atom = 58.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.278734120493, Press = 1.61631903921457 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8044.0275 -8044.0275 -8118.9541 -8118.9541 289.97339 289.97339 24041.111 24041.111 3579.9366 3579.9366 91000 -8043.3076 -8043.3076 -8119.143 -8119.143 293.49078 293.49078 24103.832 24103.832 -1254.8001 -1254.8001 Loop time of 113.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.417 hours/ns, 8.842 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 | 112.51 | 112.51 | 112.51 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082153 | 0.082153 | 0.082153 | 0.0 | 0.07 Output | 0.0002334 | 0.0002334 | 0.0002334 | 0.0 | 0.00 Modify | 0.44133 | 0.44133 | 0.44133 | 0.0 | 0.39 Other | | 0.06237 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116240 ave 116240 max 116240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116240 Ave neighs/atom = 58.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.295080837696, Press = 1.46622906198301 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8043.3076 -8043.3076 -8119.143 -8119.143 293.49078 293.49078 24103.832 24103.832 -1254.8001 -1254.8001 92000 -8048.1472 -8048.1472 -8121.6586 -8121.6586 284.49635 284.49635 24067.498 24067.498 1065.4045 1065.4045 Loop time of 112.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.332 hours/ns, 8.866 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.2 | 112.2 | 112.2 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083156 | 0.083156 | 0.083156 | 0.0 | 0.07 Output | 0.00023487 | 0.00023487 | 0.00023487 | 0.0 | 0.00 Modify | 0.44689 | 0.44689 | 0.44689 | 0.0 | 0.40 Other | | 0.06235 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.263296054455, Press = 1.43643818840981 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8048.1472 -8048.1472 -8121.6586 -8121.6586 284.49635 284.49635 24067.498 24067.498 1065.4045 1065.4045 93000 -8043.6828 -8043.6828 -8119.5366 -8119.5366 293.56223 293.56223 24099.187 24099.187 -965.975 -965.975 Loop time of 113.056 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.404 hours/ns, 8.845 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.47 | 112.47 | 112.47 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082554 | 0.082554 | 0.082554 | 0.0 | 0.07 Output | 0.00021214 | 0.00021214 | 0.00021214 | 0.0 | 0.00 Modify | 0.44269 | 0.44269 | 0.44269 | 0.0 | 0.39 Other | | 0.06228 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116220 ave 116220 max 116220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116220 Ave neighs/atom = 58.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.2580173832, Press = 1.63638937552128 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8043.6828 -8043.6828 -8119.5366 -8119.5366 293.56223 293.56223 24099.187 24099.187 -965.975 -965.975 94000 -8042.4893 -8042.4893 -8118.911 -8118.911 295.76 295.76 24073.405 24073.405 1057.9866 1057.9866 Loop time of 112.967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.380 hours/ns, 8.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.38 | 112.38 | 112.38 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083133 | 0.083133 | 0.083133 | 0.0 | 0.07 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.44231 | 0.44231 | 0.44231 | 0.0 | 0.39 Other | | 0.06196 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116172 ave 116172 max 116172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116172 Ave neighs/atom = 58.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.256568512291, Press = 0.805144863229671 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8042.4893 -8042.4893 -8118.911 -8118.911 295.76 295.76 24073.405 24073.405 1057.9866 1057.9866 95000 -8042.5069 -8042.5069 -8117.6556 -8117.6556 290.83312 290.83312 24090.549 24090.549 -59.072383 -59.072383 Loop time of 113.242 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.456 hours/ns, 8.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.65 | 112.65 | 112.65 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082588 | 0.082588 | 0.082588 | 0.0 | 0.07 Output | 0.00023443 | 0.00023443 | 0.00023443 | 0.0 | 0.00 Modify | 0.44734 | 0.44734 | 0.44734 | 0.0 | 0.40 Other | | 0.06328 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116222 ave 116222 max 116222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116222 Ave neighs/atom = 58.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.288166371015, Press = 2.32810808413703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8042.5069 -8042.5069 -8117.6556 -8117.6556 290.83312 290.83312 24090.549 24090.549 -59.072383 -59.072383 96000 -8047.8263 -8047.8263 -8121.6751 -8121.6751 285.80234 285.80234 24085.406 24085.406 -272.55978 -272.55978 Loop time of 111.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.775 ns/day, 30.981 hours/ns, 8.966 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.95 | 110.95 | 110.95 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082171 | 0.082171 | 0.082171 | 0.0 | 0.07 Output | 0.00020555 | 0.00020555 | 0.00020555 | 0.0 | 0.00 Modify | 0.4396 | 0.4396 | 0.4396 | 0.0 | 0.39 Other | | 0.06215 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116246 ave 116246 max 116246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116246 Ave neighs/atom = 58.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.270630371316, Press = 0.728740616039884 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8047.8263 -8047.8263 -8121.6751 -8121.6751 285.80234 285.80234 24085.406 24085.406 -272.55978 -272.55978 97000 -8042.6642 -8042.6642 -8118.2602 -8118.2602 292.56417 292.56417 24078.926 24078.926 738.69461 738.69461 Loop time of 110.961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.779 ns/day, 30.822 hours/ns, 9.012 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 | 110.38 | 110.38 | 110.38 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081048 | 0.081048 | 0.081048 | 0.0 | 0.07 Output | 0.00017027 | 0.00017027 | 0.00017027 | 0.0 | 0.00 Modify | 0.43403 | 0.43403 | 0.43403 | 0.0 | 0.39 Other | | 0.06118 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116162 ave 116162 max 116162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116162 Ave neighs/atom = 58.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.255817229215, Press = 2.09255561270839 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8042.6642 -8042.6642 -8118.2602 -8118.2602 292.56417 292.56417 24078.926 24078.926 738.69461 738.69461 98000 -8039.6054 -8039.6054 -8118.9532 -8118.9532 307.08408 307.08408 24102.15 24102.15 -977.25122 -977.25122 Loop time of 113.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.454 hours/ns, 8.831 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 | 112.67 | 112.67 | 112.67 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079958 | 0.079958 | 0.079958 | 0.0 | 0.07 Output | 0.00016726 | 0.00016726 | 0.00016726 | 0.0 | 0.00 Modify | 0.42413 | 0.42413 | 0.42413 | 0.0 | 0.37 Other | | 0.06103 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116246 ave 116246 max 116246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116246 Ave neighs/atom = 58.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.267431002518, Press = 1.02770455183285 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8039.6054 -8039.6054 -8118.9532 -8118.9532 307.08408 307.08408 24102.15 24102.15 -977.25122 -977.25122 99000 -8044.5091 -8044.5091 -8120.3343 -8120.3343 293.45156 293.45156 24078.693 24078.693 491.31563 491.31563 Loop time of 112.967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.380 hours/ns, 8.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.38 | 112.38 | 112.38 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082936 | 0.082936 | 0.082936 | 0.0 | 0.07 Output | 0.00016821 | 0.00016821 | 0.00016821 | 0.0 | 0.00 Modify | 0.44425 | 0.44425 | 0.44425 | 0.0 | 0.39 Other | | 0.06313 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116196 ave 116196 max 116196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116196 Ave neighs/atom = 58.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.28234793601, Press = 1.58470516953471 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8044.5091 -8044.5091 -8120.3343 -8120.3343 293.45156 293.45156 24078.693 24078.693 491.31563 491.31563 100000 -8046.3651 -8046.3651 -8120.3481 -8120.3481 286.32167 286.32167 24091.191 24091.191 -545.10363 -545.10363 Loop time of 113.148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.430 hours/ns, 8.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.56 | 112.56 | 112.56 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083323 | 0.083323 | 0.083323 | 0.0 | 0.07 Output | 0.0002077 | 0.0002077 | 0.0002077 | 0.0 | 0.00 Modify | 0.44609 | 0.44609 | 0.44609 | 0.0 | 0.39 Other | | 0.06347 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.286398358874, Press = 1.18874447002312 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8046.3651 -8046.3651 -8120.3481 -8120.3481 286.32167 286.32167 24091.191 24091.191 -545.10363 -545.10363 101000 -8044.3382 -8044.3382 -8119.1633 -8119.1633 289.5808 289.5808 24073.48 24073.48 933.13456 933.13456 Loop time of 113.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.503 hours/ns, 8.817 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 | 112.82 | 112.82 | 112.82 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083254 | 0.083254 | 0.083254 | 0.0 | 0.07 Output | 0.00028025 | 0.00028025 | 0.00028025 | 0.0 | 0.00 Modify | 0.44525 | 0.44525 | 0.44525 | 0.0 | 0.39 Other | | 0.0627 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.252156865725, Press = 1.290543695717 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8044.3382 -8044.3382 -8119.1633 -8119.1633 289.5808 289.5808 24073.48 24073.48 933.13456 933.13456 102000 -8044.8982 -8044.8982 -8119.4048 -8119.4048 288.34839 288.34839 24116.318 24116.318 -2330.1411 -2330.1411 Loop time of 113.357 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.488 hours/ns, 8.822 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 | 112.76 | 112.76 | 112.76 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083297 | 0.083297 | 0.083297 | 0.0 | 0.07 Output | 0.00017313 | 0.00017313 | 0.00017313 | 0.0 | 0.00 Modify | 0.44576 | 0.44576 | 0.44576 | 0.0 | 0.39 Other | | 0.06334 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116202 ave 116202 max 116202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116202 Ave neighs/atom = 58.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.249685919782, Press = 1.25393631652644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8044.8982 -8044.8982 -8119.4048 -8119.4048 288.34839 288.34839 24116.318 24116.318 -2330.1411 -2330.1411 103000 -8044.3576 -8044.3576 -8120.0065 -8120.0065 292.7692 292.7692 24052.973 24052.973 2644.7579 2644.7579 Loop time of 113.537 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.538 hours/ns, 8.808 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 | 112.94 | 112.94 | 112.94 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083492 | 0.083492 | 0.083492 | 0.0 | 0.07 Output | 0.00023167 | 0.00023167 | 0.00023167 | 0.0 | 0.00 Modify | 0.44848 | 0.44848 | 0.44848 | 0.0 | 0.40 Other | | 0.06335 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116172 ave 116172 max 116172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116172 Ave neighs/atom = 58.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.227430635059, Press = 1.16291881602203 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8044.3576 -8044.3576 -8120.0065 -8120.0065 292.7692 292.7692 24052.973 24052.973 2644.7579 2644.7579 104000 -8046.3846 -8046.3846 -8121.3996 -8121.3996 290.31589 290.31589 24115.978 24115.978 -2446.3183 -2446.3183 Loop time of 113.615 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.560 hours/ns, 8.802 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 | 113.02 | 113.02 | 113.02 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083716 | 0.083716 | 0.083716 | 0.0 | 0.07 Output | 0.0002173 | 0.0002173 | 0.0002173 | 0.0 | 0.00 Modify | 0.44975 | 0.44975 | 0.44975 | 0.0 | 0.40 Other | | 0.0642 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116218 ave 116218 max 116218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116218 Ave neighs/atom = 58.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.218302660317, Press = 1.41165052293438 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8046.3846 -8046.3846 -8121.3996 -8121.3996 290.31589 290.31589 24115.978 24115.978 -2446.3183 -2446.3183 105000 -8043.4699 -8043.4699 -8119.8859 -8119.8859 295.7376 295.7376 24056.338 24056.338 2316.9997 2316.9997 Loop time of 113.522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.534 hours/ns, 8.809 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 | 112.93 | 112.93 | 112.93 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083406 | 0.083406 | 0.083406 | 0.0 | 0.07 Output | 0.0002092 | 0.0002092 | 0.0002092 | 0.0 | 0.00 Modify | 0.44597 | 0.44597 | 0.44597 | 0.0 | 0.39 Other | | 0.06351 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116170 ave 116170 max 116170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116170 Ave neighs/atom = 58.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.188326376682, Press = 0.916088660656584 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8043.4699 -8043.4699 -8119.8859 -8119.8859 295.7376 295.7376 24056.338 24056.338 2316.9997 2316.9997 106000 -8046.9532 -8046.9532 -8121.5265 -8121.5265 288.60618 288.60618 24093.471 24093.471 -832.88312 -832.88312 Loop time of 113.446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.513 hours/ns, 8.815 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 | 112.85 | 112.85 | 112.85 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08376 | 0.08376 | 0.08376 | 0.0 | 0.07 Output | 0.0001703 | 0.0001703 | 0.0001703 | 0.0 | 0.00 Modify | 0.44488 | 0.44488 | 0.44488 | 0.0 | 0.39 Other | | 0.06352 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116220 ave 116220 max 116220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116220 Ave neighs/atom = 58.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.173347541418, Press = 1.54084373089048 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8046.9532 -8046.9532 -8121.5265 -8121.5265 288.60618 288.60618 24093.471 24093.471 -832.88312 -832.88312 107000 -8042.037 -8042.037 -8118.1264 -8118.1264 294.47367 294.47367 24086.839 24086.839 141.44297 141.44297 Loop time of 113.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.534 hours/ns, 8.809 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 | 112.93 | 112.93 | 112.93 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082908 | 0.082908 | 0.082908 | 0.0 | 0.07 Output | 0.00017026 | 0.00017026 | 0.00017026 | 0.0 | 0.00 Modify | 0.44776 | 0.44776 | 0.44776 | 0.0 | 0.39 Other | | 0.06422 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116166 ave 116166 max 116166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116166 Ave neighs/atom = 58.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.157307473979, Press = 1.07720122848786 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8042.037 -8042.037 -8118.1264 -8118.1264 294.47367 294.47367 24086.839 24086.839 141.44297 141.44297 108000 -8040.9359 -8040.9359 -8119.5942 -8119.5942 304.4158 304.4158 24088.389 24088.389 17.538124 17.538124 Loop time of 111.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.773 ns/day, 31.038 hours/ns, 8.950 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 | 111.15 | 111.15 | 111.15 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082449 | 0.082449 | 0.082449 | 0.0 | 0.07 Output | 0.00016544 | 0.00016544 | 0.00016544 | 0.0 | 0.00 Modify | 0.43717 | 0.43717 | 0.43717 | 0.0 | 0.39 Other | | 0.06271 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116188 ave 116188 max 116188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116188 Ave neighs/atom = 58.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.157893619827, Press = 1.24347217126999 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8040.9359 -8040.9359 -8119.5942 -8119.5942 304.4158 304.4158 24088.389 24088.389 17.538124 17.538124 109000 -8043.9986 -8043.9986 -8117.821 -8117.821 285.70037 285.70037 24094.02 24094.02 -330.05941 -330.05941 Loop time of 111.979 on 1 procs for 1000 steps with 2000 atoms Performance: 0.772 ns/day, 31.105 hours/ns, 8.930 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 | 111.4 | 111.4 | 111.4 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081959 | 0.081959 | 0.081959 | 0.0 | 0.07 Output | 0.00017043 | 0.00017043 | 0.00017043 | 0.0 | 0.00 Modify | 0.43932 | 0.43932 | 0.43932 | 0.0 | 0.39 Other | | 0.06242 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116174 ave 116174 max 116174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116174 Ave neighs/atom = 58.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.183883666129, Press = 1.16725188354083 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8043.9986 -8043.9986 -8117.821 -8117.821 285.70037 285.70037 24094.02 24094.02 -330.05941 -330.05941 110000 -8042.6383 -8042.6383 -8118.3091 -8118.3091 292.85404 292.85404 24077.703 24077.703 1000.0444 1000.0444 Loop time of 108.541 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.150 hours/ns, 9.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.98 | 107.98 | 107.98 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079172 | 0.079172 | 0.079172 | 0.0 | 0.07 Output | 0.00020759 | 0.00020759 | 0.00020759 | 0.0 | 0.00 Modify | 0.42065 | 0.42065 | 0.42065 | 0.0 | 0.39 Other | | 0.06077 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116196 ave 116196 max 116196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116196 Ave neighs/atom = 58.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.186927457151, Press = 1.07025074242845 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8042.6383 -8042.6383 -8118.3091 -8118.3091 292.85404 292.85404 24077.703 24077.703 1000.0444 1000.0444 111000 -8041.774 -8041.774 -8118.4623 -8118.4623 296.79158 296.79158 24104.572 24104.572 -1084.0386 -1084.0386 Loop time of 113.164 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.434 hours/ns, 8.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.57 | 112.57 | 112.57 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082487 | 0.082487 | 0.082487 | 0.0 | 0.07 Output | 0.00020644 | 0.00020644 | 0.00020644 | 0.0 | 0.00 Modify | 0.44608 | 0.44608 | 0.44608 | 0.0 | 0.39 Other | | 0.06158 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116198 ave 116198 max 116198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116198 Ave neighs/atom = 58.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.214612570999, Press = 1.16961683251319 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8041.774 -8041.774 -8118.4623 -8118.4623 296.79158 296.79158 24104.572 24104.572 -1084.0386 -1084.0386 112000 -8044.9015 -8044.9015 -8121.4899 -8121.4899 296.40476 296.40476 24064.713 24064.713 1504.9347 1504.9347 Loop time of 112.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.382 hours/ns, 8.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.38 | 112.38 | 112.38 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081524 | 0.081524 | 0.081524 | 0.0 | 0.07 Output | 0.00016796 | 0.00016796 | 0.00016796 | 0.0 | 0.00 Modify | 0.44465 | 0.44465 | 0.44465 | 0.0 | 0.39 Other | | 0.06239 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116174 ave 116174 max 116174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116174 Ave neighs/atom = 58.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.22578114961, Press = 0.838158092378294 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8044.9015 -8044.9015 -8121.4899 -8121.4899 296.40476 296.40476 24064.713 24064.713 1504.9347 1504.9347 113000 -8045.8239 -8045.8239 -8119.5395 -8119.5395 285.28687 285.28687 24118.009 24118.009 -2471.3166 -2471.3166 Loop time of 113.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.440 hours/ns, 8.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.59 | 112.59 | 112.59 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081985 | 0.081985 | 0.081985 | 0.0 | 0.07 Output | 0.0001714 | 0.0001714 | 0.0001714 | 0.0 | 0.00 Modify | 0.4455 | 0.4455 | 0.4455 | 0.0 | 0.39 Other | | 0.0626 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116202 ave 116202 max 116202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116202 Ave neighs/atom = 58.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.237758020542, Press = 1.47036217360692 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8045.8239 -8045.8239 -8119.5395 -8119.5395 285.28687 285.28687 24118.009 24118.009 -2471.3166 -2471.3166 114000 -8045.1625 -8045.1625 -8119.6657 -8119.6657 288.33529 288.33529 24062.768 24062.768 1849.9518 1849.9518 Loop time of 113.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.418 hours/ns, 8.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.51 | 112.51 | 112.51 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081633 | 0.081633 | 0.081633 | 0.0 | 0.07 Output | 0.00019902 | 0.00019902 | 0.00019902 | 0.0 | 0.00 Modify | 0.44674 | 0.44674 | 0.44674 | 0.0 | 0.39 Other | | 0.06278 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116148 ave 116148 max 116148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116148 Ave neighs/atom = 58.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.217524922599, Press = 0.571071745302828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8045.1625 -8045.1625 -8119.6657 -8119.6657 288.33529 288.33529 24062.768 24062.768 1849.9518 1849.9518 115000 -8044.0636 -8044.0636 -8119.1582 -8119.1582 290.62398 290.62398 24097.663 24097.663 -746.6303 -746.6303 Loop time of 113.62 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.561 hours/ns, 8.801 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 | 113.03 | 113.03 | 113.03 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082543 | 0.082543 | 0.082543 | 0.0 | 0.07 Output | 0.00021188 | 0.00021188 | 0.00021188 | 0.0 | 0.00 Modify | 0.4463 | 0.4463 | 0.4463 | 0.0 | 0.39 Other | | 0.06245 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116214 ave 116214 max 116214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116214 Ave neighs/atom = 58.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.207259573729, Press = 1.33388663996857 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8044.0636 -8044.0636 -8119.1582 -8119.1582 290.62398 290.62398 24097.663 24097.663 -746.6303 -746.6303 116000 -8043.6802 -8043.6802 -8119.2622 -8119.2622 292.51021 292.51021 24081.003 24081.003 585.69254 585.69254 Loop time of 113.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.562 hours/ns, 8.801 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 | 113.03 | 113.03 | 113.03 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083184 | 0.083184 | 0.083184 | 0.0 | 0.07 Output | 0.00016962 | 0.00016962 | 0.00016962 | 0.0 | 0.00 Modify | 0.44607 | 0.44607 | 0.44607 | 0.0 | 0.39 Other | | 0.06326 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116238 ave 116238 max 116238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116238 Ave neighs/atom = 58.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.20440387851, Press = 0.89392139077117 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8043.6802 -8043.6802 -8119.2622 -8119.2622 292.51021 292.51021 24081.003 24081.003 585.69254 585.69254 117000 -8044.349 -8044.349 -8118.7191 -8118.7191 287.82016 287.82016 24089.11 24089.11 -135.5075 -135.5075 Loop time of 113.571 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.548 hours/ns, 8.805 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 | 112.98 | 112.98 | 112.98 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082363 | 0.082363 | 0.082363 | 0.0 | 0.07 Output | 0.00016704 | 0.00016704 | 0.00016704 | 0.0 | 0.00 Modify | 0.4453 | 0.4453 | 0.4453 | 0.0 | 0.39 Other | | 0.06241 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116188 ave 116188 max 116188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116188 Ave neighs/atom = 58.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.229816671248, Press = 1.09443699892544 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8044.349 -8044.349 -8118.7191 -8118.7191 287.82016 287.82016 24089.11 24089.11 -135.5075 -135.5075 118000 -8042.0282 -8042.0282 -8119.9241 -8119.9241 301.46507 301.46507 24093.564 24093.564 -401.74598 -401.74598 Loop time of 107.068 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.741 hours/ns, 9.340 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.51 | 106.51 | 106.51 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07895 | 0.07895 | 0.07895 | 0.0 | 0.07 Output | 0.00016947 | 0.00016947 | 0.00016947 | 0.0 | 0.00 Modify | 0.41621 | 0.41621 | 0.41621 | 0.0 | 0.39 Other | | 0.06009 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116204 ave 116204 max 116204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116204 Ave neighs/atom = 58.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.227568566274, Press = 0.883084475461851 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8042.0282 -8042.0282 -8119.9241 -8119.9241 301.46507 301.46507 24093.564 24093.564 -401.74598 -401.74598 119000 -8047.4919 -8047.4919 -8121.1586 -8121.1586 285.09801 285.09801 24072.078 24072.078 953.24262 953.24262 Loop time of 113.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.444 hours/ns, 8.834 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.61 | 112.61 | 112.61 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082569 | 0.082569 | 0.082569 | 0.0 | 0.07 Output | 0.00016797 | 0.00016797 | 0.00016797 | 0.0 | 0.00 Modify | 0.4472 | 0.4472 | 0.4472 | 0.0 | 0.40 Other | | 0.06285 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116176 ave 116176 max 116176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116176 Ave neighs/atom = 58.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.202817703456, Press = 1.1651500921427 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8047.4919 -8047.4919 -8121.1586 -8121.1586 285.09801 285.09801 24072.078 24072.078 953.24262 953.24262 120000 -8042.9664 -8042.9664 -8118.3972 -8118.3972 291.92518 291.92518 24100.81 24100.81 -831.17336 -831.17336 Loop time of 113.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.437 hours/ns, 8.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.58 | 112.58 | 112.58 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083257 | 0.083257 | 0.083257 | 0.0 | 0.07 Output | 0.00016683 | 0.00016683 | 0.00016683 | 0.0 | 0.00 Modify | 0.44816 | 0.44816 | 0.44816 | 0.0 | 0.40 Other | | 0.06294 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116212 ave 116212 max 116212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116212 Ave neighs/atom = 58.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.198808316352, Press = 0.853927627941689 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8042.9664 -8042.9664 -8118.3972 -8118.3972 291.92518 291.92518 24100.81 24100.81 -831.17336 -831.17336 121000 -8046.2289 -8046.2289 -8121.4153 -8121.4153 290.97937 290.97937 24063.678 24063.678 1597.411 1597.411 Loop time of 109.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.399 hours/ns, 9.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.87 | 108.87 | 108.87 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07944 | 0.07944 | 0.07944 | 0.0 | 0.07 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.42466 | 0.42466 | 0.42466 | 0.0 | 0.39 Other | | 0.06183 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116190 ave 116190 max 116190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116190 Ave neighs/atom = 58.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.18062968871, Press = 0.99454133139791 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8046.2289 -8046.2289 -8121.4153 -8121.4153 290.97937 290.97937 24063.678 24063.678 1597.411 1597.411 122000 -8042.0954 -8042.0954 -8117.0436 -8117.0436 290.05714 290.05714 24121.797 24121.797 -2348.9235 -2348.9235 Loop time of 113.262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.462 hours/ns, 8.829 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.67 | 112.67 | 112.67 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08271 | 0.08271 | 0.08271 | 0.0 | 0.07 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.44507 | 0.44507 | 0.44507 | 0.0 | 0.39 Other | | 0.06304 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116230 ave 116230 max 116230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116230 Ave neighs/atom = 58.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.169768547251, Press = 0.953034835614432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8042.0954 -8042.0954 -8117.0436 -8117.0436 290.05714 290.05714 24121.797 24121.797 -2348.9235 -2348.9235 123000 -8044.3716 -8044.3716 -8120.5683 -8120.5683 294.88898 294.88898 24049.102 24049.102 2917.3016 2917.3016 Loop time of 109.763 on 1 procs for 1000 steps with 2000 atoms Performance: 0.787 ns/day, 30.490 hours/ns, 9.111 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 | 109.19 | 109.19 | 109.19 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081323 | 0.081323 | 0.081323 | 0.0 | 0.07 Output | 0.00020141 | 0.00020141 | 0.00020141 | 0.0 | 0.00 Modify | 0.42885 | 0.42885 | 0.42885 | 0.0 | 0.39 Other | | 0.0613 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116196 ave 116196 max 116196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116196 Ave neighs/atom = 58.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.167664308417, Press = 0.668924654795568 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8044.3716 -8044.3716 -8120.5683 -8120.5683 294.88898 294.88898 24049.102 24049.102 2917.3016 2917.3016 124000 -8042.2654 -8042.2654 -8119.9979 -8119.9979 300.8326 300.8326 24119.4 24119.4 -2292.5613 -2292.5613 Loop time of 96.6619 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.851 hours/ns, 10.345 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 | 96.175 | 96.175 | 96.175 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072586 | 0.072586 | 0.072586 | 0.0 | 0.08 Output | 0.00016666 | 0.00016666 | 0.00016666 | 0.0 | 0.00 Modify | 0.35888 | 0.35888 | 0.35888 | 0.0 | 0.37 Other | | 0.05564 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116234 ave 116234 max 116234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116234 Ave neighs/atom = 58.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.165464809146, Press = 1.26900411623357 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8042.2654 -8042.2654 -8119.9979 -8119.9979 300.8326 300.8326 24119.4 24119.4 -2292.5613 -2292.5613 125000 -8044.859 -8044.859 -8117.8593 -8117.8593 282.51875 282.51875 24067.788 24067.788 1676.2604 1676.2604 Loop time of 96.7046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.862 hours/ns, 10.341 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 | 96.217 | 96.217 | 96.217 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073069 | 0.073069 | 0.073069 | 0.0 | 0.08 Output | 0.00016631 | 0.00016631 | 0.00016631 | 0.0 | 0.00 Modify | 0.35883 | 0.35883 | 0.35883 | 0.0 | 0.37 Other | | 0.05593 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116152 ave 116152 max 116152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116152 Ave neighs/atom = 58.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.185876904033, Press = 0.719598951151177 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8044.859 -8044.859 -8117.8593 -8117.8593 282.51875 282.51875 24067.788 24067.788 1676.2604 1676.2604 126000 -8041.1483 -8041.1483 -8118.549 -8118.549 299.54877 299.54877 24107.179 24107.179 -1289.9864 -1289.9864 Loop time of 108.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.793 ns/day, 30.259 hours/ns, 9.180 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 | 108.36 | 108.36 | 108.36 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08055 | 0.08055 | 0.08055 | 0.0 | 0.07 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.42504 | 0.42504 | 0.42504 | 0.0 | 0.39 Other | | 0.06076 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116204 ave 116204 max 116204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116204 Ave neighs/atom = 58.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.186971398691, Press = 1.16466852292464 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8041.1483 -8041.1483 -8118.549 -8118.549 299.54877 299.54877 24107.179 24107.179 -1289.9864 -1289.9864 127000 -8044.4776 -8044.4776 -8119.8059 -8119.8059 291.52862 291.52862 24077.923 24077.923 676.45435 676.45435 Loop time of 113.729 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.591 hours/ns, 8.793 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 | 113.15 | 113.15 | 113.15 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081026 | 0.081026 | 0.081026 | 0.0 | 0.07 Output | 0.00025597 | 0.00025597 | 0.00025597 | 0.0 | 0.00 Modify | 0.43557 | 0.43557 | 0.43557 | 0.0 | 0.38 Other | | 0.06203 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116190 ave 116190 max 116190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116190 Ave neighs/atom = 58.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.195202441964, Press = 0.550038146612975 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8044.4776 -8044.4776 -8119.8059 -8119.8059 291.52862 291.52862 24077.923 24077.923 676.45435 676.45435 128000 -8041.9588 -8041.9588 -8118.5374 -8118.5374 296.36715 296.36715 24096.456 24096.456 -573.10914 -573.10914 Loop time of 111.147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.777 ns/day, 30.874 hours/ns, 8.997 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.56 | 110.56 | 110.56 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082036 | 0.082036 | 0.082036 | 0.0 | 0.07 Output | 0.00021721 | 0.00021721 | 0.00021721 | 0.0 | 0.00 Modify | 0.44037 | 0.44037 | 0.44037 | 0.0 | 0.40 Other | | 0.06205 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116206 ave 116206 max 116206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116206 Ave neighs/atom = 58.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.206990542747, Press = 1.44921143823373 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8041.9588 -8041.9588 -8118.5374 -8118.5374 296.36715 296.36715 24096.456 24096.456 -573.10914 -573.10914 129000 -8044.1491 -8044.1491 -8119.9156 -8119.9156 293.22441 293.22441 24099.72 24099.72 -836.2712 -836.2712 Loop time of 113.125 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.424 hours/ns, 8.840 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.53 | 112.53 | 112.53 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082346 | 0.082346 | 0.082346 | 0.0 | 0.07 Output | 0.00016963 | 0.00016963 | 0.00016963 | 0.0 | 0.00 Modify | 0.44501 | 0.44501 | 0.44501 | 0.0 | 0.39 Other | | 0.06289 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116174 ave 116174 max 116174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116174 Ave neighs/atom = 58.087 Neighbor list builds = 0 Dangerous builds = 0 24086.3355757338 LAMMPS calculation completed