LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.1950958 4.1950958 4.1950958 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.950958 41.950958 41.950958) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 73828.7742291291 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2150.1871 -2150.1871 -2225.9344 -2225.9344 293.15 293.15 73828.774 73828.774 1095.873 1095.873 1000 -2062.8079 -2062.8079 -2136.896 -2136.896 286.72865 286.72865 77798.517 77798.517 -302.32568 -302.32568 Loop time of 19.6059 on 1 procs for 1000 steps with 2000 atoms Performance: 4.407 ns/day, 5.446 hours/ns, 51.005 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.45 | 19.45 | 19.45 | 0.0 | 99.20 Neigh | 0.039211 | 0.039211 | 0.039211 | 0.0 | 0.20 Comm | 0.020487 | 0.020487 | 0.020487 | 0.0 | 0.10 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.08622 | 0.08622 | 0.08622 | 0.0 | 0.44 Other | | 0.01015 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2806.00 ave 2806 max 2806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62962.0 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 31.481000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2062.8079 -2062.8079 -2136.896 -2136.896 286.72865 286.72865 77798.517 77798.517 -302.32568 -302.32568 2000 -2066.4284 -2066.4284 -2141.6836 -2141.6836 291.24533 291.24533 77080.819 77080.819 68.175094 68.175094 Loop time of 21.5691 on 1 procs for 1000 steps with 2000 atoms Performance: 4.006 ns/day, 5.991 hours/ns, 46.363 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.385 | 21.385 | 21.385 | 0.0 | 99.15 Neigh | 0.043658 | 0.043658 | 0.043658 | 0.0 | 0.20 Comm | 0.021204 | 0.021204 | 0.021204 | 0.0 | 0.10 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.10864 | 0.10864 | 0.10864 | 0.0 | 0.50 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2853.00 ave 2853 max 2853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62550.0 ave 62550 max 62550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62550 Ave neighs/atom = 31.275000 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2091.894 -2091.894 -2157.4622 -2157.4622 253.75571 253.75571 76726.53 76726.53 -88.441783 -88.441783 3000 -2091.3569 -2091.3569 -2157.1199 -2157.1199 254.50979 254.50979 76674.969 76674.969 120.97115 120.97115 Loop time of 19.8684 on 1 procs for 1000 steps with 2000 atoms Performance: 4.349 ns/day, 5.519 hours/ns, 50.331 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.712 | 19.712 | 19.712 | 0.0 | 99.21 Neigh | 0.035443 | 0.035443 | 0.035443 | 0.0 | 0.18 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 0.10 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.090212 | 0.090212 | 0.090212 | 0.0 | 0.45 Other | | 0.01023 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2881.00 ave 2881 max 2881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62658.0 ave 62658 max 62658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62658 Ave neighs/atom = 31.329000 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2091.3569 -2091.3569 -2157.1199 -2157.1199 254.50979 254.50979 76674.969 76674.969 120.97115 120.97115 4000 -2091.1043 -2091.1043 -2155.7105 -2155.7105 250.03243 250.03243 76732.512 76732.512 8.3097773 8.3097773 Loop time of 18.8554 on 1 procs for 1000 steps with 2000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.035 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.695 | 18.695 | 18.695 | 0.0 | 99.15 Neigh | 0.045291 | 0.045291 | 0.045291 | 0.0 | 0.24 Comm | 0.020562 | 0.020562 | 0.020562 | 0.0 | 0.11 Output | 5.44e-05 | 5.44e-05 | 5.44e-05 | 0.0 | 0.00 Modify | 0.084707 | 0.084707 | 0.084707 | 0.0 | 0.45 Other | | 0.01018 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2890.00 ave 2890 max 2890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62152.0 ave 62152 max 62152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62152 Ave neighs/atom = 31.076000 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2091.1043 -2091.1043 -2155.7105 -2155.7105 250.03243 250.03243 76732.512 76732.512 8.3097773 8.3097773 5000 -2090.0033 -2090.0033 -2155.2833 -2155.2833 252.64038 252.64038 76899.068 76899.068 -216.60563 -216.60563 Loop time of 18.872 on 1 procs for 1000 steps with 2000 atoms Performance: 4.578 ns/day, 5.242 hours/ns, 52.989 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.717 | 18.717 | 18.717 | 0.0 | 99.18 Neigh | 0.038436 | 0.038436 | 0.038436 | 0.0 | 0.20 Comm | 0.020456 | 0.020456 | 0.020456 | 0.0 | 0.11 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.085521 | 0.085521 | 0.085521 | 0.0 | 0.45 Other | | 0.0101 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2880.00 ave 2880 max 2880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62454.0 ave 62454 max 62454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62454 Ave neighs/atom = 31.227000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 251.893652450248, Press = -74.7959733883604 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2090.0033 -2090.0033 -2155.2833 -2155.2833 252.64038 252.64038 76899.068 76899.068 -216.60563 -216.60563 6000 -2088.4737 -2088.4737 -2155.0418 -2155.0418 257.62563 257.62563 76583.187 76583.187 221.54735 221.54735 Loop time of 18.7682 on 1 procs for 1000 steps with 2000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.281 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.609 | 18.609 | 18.609 | 0.0 | 99.15 Neigh | 0.039987 | 0.039987 | 0.039987 | 0.0 | 0.21 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 0.11 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.088384 | 0.088384 | 0.088384 | 0.0 | 0.47 Other | | 0.01009 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2896.00 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63026.0 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 31.513000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.462092024785, Press = -8.20061466432611 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2088.4737 -2088.4737 -2155.0418 -2155.0418 257.62563 257.62563 76583.187 76583.187 221.54735 221.54735 7000 -2090.7449 -2090.7449 -2157.7643 -2157.7643 259.37226 259.37226 76668.883 76668.883 190.0928 190.0928 Loop time of 19.3193 on 1 procs for 1000 steps with 2000 atoms Performance: 4.472 ns/day, 5.366 hours/ns, 51.762 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.159 | 19.159 | 19.159 | 0.0 | 99.17 Neigh | 0.04045 | 0.04045 | 0.04045 | 0.0 | 0.21 Comm | 0.020574 | 0.020574 | 0.020574 | 0.0 | 0.11 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.08939 | 0.08939 | 0.08939 | 0.0 | 0.46 Other | | 0.01009 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2911.00 ave 2911 max 2911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62230.0 ave 62230 max 62230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62230 Ave neighs/atom = 31.115000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.994014804477, Press = -15.9971998044362 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2090.7449 -2090.7449 -2157.7643 -2157.7643 259.37226 259.37226 76668.883 76668.883 190.0928 190.0928 8000 -2088.5061 -2088.5061 -2154.5882 -2154.5882 255.74426 255.74426 77095.558 77095.558 -289.80556 -289.80556 Loop time of 18.7068 on 1 procs for 1000 steps with 2000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.456 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.54 | 18.54 | 18.54 | 0.0 | 99.11 Neigh | 0.04696 | 0.04696 | 0.04696 | 0.0 | 0.25 Comm | 0.020621 | 0.020621 | 0.020621 | 0.0 | 0.11 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.089064 | 0.089064 | 0.089064 | 0.0 | 0.48 Other | | 0.01047 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2868.00 ave 2868 max 2868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62120.0 ave 62120 max 62120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62120 Ave neighs/atom = 31.060000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.358875613117, Press = -4.03174696070836 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2088.5061 -2088.5061 -2154.5882 -2154.5882 255.74426 255.74426 77095.558 77095.558 -289.80556 -289.80556 9000 -2089.898 -2089.898 -2154.3438 -2154.3438 249.41174 249.41174 76689.215 76689.215 103.51818 103.51818 Loop time of 19.1922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.104 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.029 | 19.029 | 19.029 | 0.0 | 99.15 Neigh | 0.039414 | 0.039414 | 0.039414 | 0.0 | 0.21 Comm | 0.020681 | 0.020681 | 0.020681 | 0.0 | 0.11 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.092648 | 0.092648 | 0.092648 | 0.0 | 0.48 Other | | 0.01017 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2893.00 ave 2893 max 2893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62528.0 ave 62528 max 62528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62528 Ave neighs/atom = 31.264000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.246420218378, Press = -2.34393637822008 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2089.898 -2089.898 -2154.3438 -2154.3438 249.41174 249.41174 76689.215 76689.215 103.51818 103.51818 10000 -2089.1245 -2089.1245 -2155.4116 -2155.4116 256.53817 256.53817 76590.515 76590.515 165.27171 165.27171 Loop time of 19.8716 on 1 procs for 1000 steps with 2000 atoms Performance: 4.348 ns/day, 5.520 hours/ns, 50.323 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.712 | 19.712 | 19.712 | 0.0 | 99.20 Neigh | 0.038455 | 0.038455 | 0.038455 | 0.0 | 0.19 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 0.10 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.090748 | 0.090748 | 0.090748 | 0.0 | 0.46 Other | | 0.009985 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62436.0 ave 62436 max 62436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62436 Ave neighs/atom = 31.218000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.068674010642, Press = -8.6228639832045 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2089.1245 -2089.1245 -2155.4116 -2155.4116 256.53817 256.53817 76590.515 76590.515 165.27171 165.27171 11000 -2092.0911 -2092.0911 -2156.2403 -2156.2403 248.26411 248.26411 76888.186 76888.186 -158.87715 -158.87715 Loop time of 18.8654 on 1 procs for 1000 steps with 2000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.007 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.69 | 18.69 | 18.69 | 0.0 | 99.07 Neigh | 0.049587 | 0.049587 | 0.049587 | 0.0 | 0.26 Comm | 0.020579 | 0.020579 | 0.020579 | 0.0 | 0.11 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.095475 | 0.095475 | 0.095475 | 0.0 | 0.51 Other | | 0.01009 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2896.00 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62004.0 ave 62004 max 62004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62004 Ave neighs/atom = 31.002000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.223485931858, Press = -1.05137706857504 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2092.0911 -2092.0911 -2156.2403 -2156.2403 248.26411 248.26411 76888.186 76888.186 -158.87715 -158.87715 12000 -2089.5051 -2089.5051 -2155.5663 -2155.5663 255.66358 255.66358 76630.663 76630.663 159.95286 159.95286 Loop time of 18.9946 on 1 procs for 1000 steps with 2000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.647 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.836 | 18.836 | 18.836 | 0.0 | 99.17 Neigh | 0.03878 | 0.03878 | 0.03878 | 0.0 | 0.20 Comm | 0.020671 | 0.020671 | 0.020671 | 0.0 | 0.11 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.088734 | 0.088734 | 0.088734 | 0.0 | 0.47 Other | | 0.0102 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2894.00 ave 2894 max 2894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62506.0 ave 62506 max 62506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62506 Ave neighs/atom = 31.253000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.155332691298, Press = -1.22320490796256 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2089.5051 -2089.5051 -2155.5663 -2155.5663 255.66358 255.66358 76630.663 76630.663 159.95286 159.95286 13000 -2089.0161 -2089.0161 -2154.9412 -2154.9412 255.13694 255.13694 76714.057 76714.057 177.64804 177.64804 Loop time of 18.7582 on 1 procs for 1000 steps with 2000 atoms Performance: 4.606 ns/day, 5.211 hours/ns, 53.310 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.56 | 18.56 | 18.56 | 0.0 | 98.94 Neigh | 0.058024 | 0.058024 | 0.058024 | 0.0 | 0.31 Comm | 0.040738 | 0.040738 | 0.040738 | 0.0 | 0.22 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.089493 | 0.089493 | 0.089493 | 0.0 | 0.48 Other | | 0.01009 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2910.00 ave 2910 max 2910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62800.0 ave 62800 max 62800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62800 Ave neighs/atom = 31.400000 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.087921132439, Press = -1.83963994665635 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2089.0161 -2089.0161 -2154.9412 -2154.9412 255.13694 255.13694 76714.057 76714.057 177.64804 177.64804 14000 -2091.0949 -2091.0949 -2155.0654 -2155.0654 247.57219 247.57219 76551.724 76551.724 323.88948 323.88948 Loop time of 18.8658 on 1 procs for 1000 steps with 2000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.006 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.686 | 18.686 | 18.686 | 0.0 | 99.05 Neigh | 0.06048 | 0.06048 | 0.06048 | 0.0 | 0.32 Comm | 0.020553 | 0.020553 | 0.020553 | 0.0 | 0.11 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.089044 | 0.089044 | 0.089044 | 0.0 | 0.47 Other | | 0.01006 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2893.00 ave 2893 max 2893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62746.0 ave 62746 max 62746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62746 Ave neighs/atom = 31.373000 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.966541110175, Press = -0.824429985802893 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2091.0949 -2091.0949 -2155.0654 -2155.0654 247.57219 247.57219 76551.724 76551.724 323.88948 323.88948 15000 -2090.6368 -2090.6368 -2156.3214 -2156.3214 254.20618 254.20618 76744.771 76744.771 -6.2593234 -6.2593234 Loop time of 18.0137 on 1 procs for 1000 steps with 2000 atoms Performance: 4.796 ns/day, 5.004 hours/ns, 55.513 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 | 17.858 | 17.858 | 17.858 | 0.0 | 99.14 Neigh | 0.036626 | 0.036626 | 0.036626 | 0.0 | 0.20 Comm | 0.020375 | 0.020375 | 0.020375 | 0.0 | 0.11 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088511 | 0.088511 | 0.088511 | 0.0 | 0.49 Other | | 0.009948 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2908.00 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62360.0 ave 62360 max 62360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62360 Ave neighs/atom = 31.180000 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.078729305143, Press = -1.43592905050581 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2090.6368 -2090.6368 -2156.3214 -2156.3214 254.20618 254.20618 76744.771 76744.771 -6.2593234 -6.2593234 16000 -2088.024 -2088.024 -2155.2246 -2155.2246 260.07343 260.07343 76666.225 76666.225 133.68327 133.68327 Loop time of 17.4793 on 1 procs for 1000 steps with 2000 atoms Performance: 4.943 ns/day, 4.855 hours/ns, 57.211 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.329 | 17.329 | 17.329 | 0.0 | 99.14 Neigh | 0.03341 | 0.03341 | 0.03341 | 0.0 | 0.19 Comm | 0.019957 | 0.019957 | 0.019957 | 0.0 | 0.11 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.086789 | 0.086789 | 0.086789 | 0.0 | 0.50 Other | | 0.009704 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62812.0 ave 62812 max 62812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62812 Ave neighs/atom = 31.406000 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.080621962687, Press = -1.09884988182582 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2088.024 -2088.024 -2155.2246 -2155.2246 260.07343 260.07343 76666.225 76666.225 133.68327 133.68327 17000 -2092.4305 -2092.4305 -2157.1235 -2157.1235 250.3683 250.3683 76677.482 76677.482 -3.6647892 -3.6647892 Loop time of 16.8099 on 1 procs for 1000 steps with 2000 atoms Performance: 5.140 ns/day, 4.669 hours/ns, 59.489 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.658 | 16.658 | 16.658 | 0.0 | 99.10 Neigh | 0.038195 | 0.038195 | 0.038195 | 0.0 | 0.23 Comm | 0.019587 | 0.019587 | 0.019587 | 0.0 | 0.12 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.08466 | 0.08466 | 0.08466 | 0.0 | 0.50 Other | | 0.009555 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61742.0 ave 61742 max 61742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61742 Ave neighs/atom = 30.871000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.996225223723, Press = -3.23978814296904 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2092.4305 -2092.4305 -2157.1235 -2157.1235 250.3683 250.3683 76677.482 76677.482 -3.6647892 -3.6647892 18000 -2093.8271 -2093.8271 -2156.1521 -2156.1521 241.20398 241.20398 76834.433 76834.433 -207.50406 -207.50406 Loop time of 17.2077 on 1 procs for 1000 steps with 2000 atoms Performance: 5.021 ns/day, 4.780 hours/ns, 58.113 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 | 17.055 | 17.055 | 17.055 | 0.0 | 99.11 Neigh | 0.037236 | 0.037236 | 0.037236 | 0.0 | 0.22 Comm | 0.019653 | 0.019653 | 0.019653 | 0.0 | 0.11 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.086066 | 0.086066 | 0.086066 | 0.0 | 0.50 Other | | 0.009949 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2893.00 ave 2893 max 2893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62422.0 ave 62422 max 62422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62422 Ave neighs/atom = 31.211000 Neighbor list builds = 12 Dangerous builds = 0 76741.7496803271 LAMMPS calculatios = -0.229100151222352 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2049.1909 -2049.1909 -2133.71 -2133.71 327.09793 327.09793 78044.334 78044.334 -218.61523 -218.61523 19000 -2044.1577 -2044.1577 -2131.7123 -2131.7123 338.84529 338.84529 77825.222 77825.222 -0.76592019 -0.76592019 Loop time of 15.9534 on 1 procs for 1000 steps with 2000 atoms Performance: 5.416 ns/day, 4.432 hours/ns, 62.683 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 | 15.803 | 15.803 | 15.803 | 0.0 | 99.05 Neigh | 0.041052 | 0.041052 | 0.041052 | 0.0 | 0.26 Comm | 0.018372 | 0.018372 | 0.018372 | 0.0 | 0.12 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.082288 | 0.082288 | 0.082288 | 0.0 | 0.52 Other | | 0.009051 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825.00 ave 2825 max 2825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62774.0 ave 62774 max 62774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62774 Ave neighs/atom = 31.387000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.273084598608, Press = -2.58966299089059 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2044.1577 -2044.1577 -2131.7123 -2131.7123 338.84529 338.84529 77825.222 77825.222 -0.76592019 -0.76592019 20000 -2048.7575 -2048.7575 -2134.4304 -2134.4304 331.56285 331.56285 77545.258 77545.258 123.80386 123.80386 Loop time of 15.741 on 1 procs for 1000 steps with 2000 atoms Performance: 5.489 ns/day, 4.372 hours/ns, 63.528 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 | 15.589 | 15.589 | 15.589 | 0.0 | 99.03 Neigh | 0.042707 | 0.042707 | 0.042707 | 0.0 | 0.27 Comm | 0.018449 | 0.018449 | 0.018449 | 0.0 | 0.12 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.081878 | 0.081878 | 0.081878 | 0.0 | 0.52 Other | | 0.008929 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2839.00 ave 2839 max 2839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63060.0 ave 63060 max 63060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63060 Ave neighs/atom = 31.530000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.326208347791, Press = -0.860702012046225 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2048.7575 -2048.7575 -2134.4304 -2134.4304 331.56285 331.56285 77545.258 77545.258 123.80386 123.80386 21000 -2046.1728 -2046.1728 -2131.7992 -2131.7992 331.3829 331.3829 77882.651 77882.651 -276.38741 -276.38741 Loop time of 15.2585 on 1 procs for 1000 steps with 2000 atoms Performance: 5.662 ns/day, 4.238 hours/ns, 65.537 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.108 | 15.108 | 15.108 | 0.0 | 99.01 Neigh | 0.043299 | 0.043299 | 0.043299 | 0.0 | 0.28 Comm | 0.018036 | 0.018036 | 0.018036 | 0.0 | 0.12 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.080605 | 0.080605 | 0.080605 | 0.0 | 0.53 Other | | 0.008705 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2802.00 ave 2802 max 2802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62846.0 ave 62846 max 62846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62846 Ave neighs/atom = 31.423000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.375616902184, Press = -2.12310539341996 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2046.1728 -2046.1728 -2131.7992 -2131.7992 331.3829 331.3829 77882.651 77882.651 -276.38741 -276.38741 22000 -2042.2429 -2042.2429 -2130.3103 -2130.3103 340.82982 340.82982 77589.668 77589.668 275.56724 275.56724 Loop time of 15.5862 on 1 procs for 1000 steps with 2000 atoms Performance: 5.543 ns/day, 4.330 hours/ns, 64.159 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.436 | 15.436 | 15.436 | 0.0 | 99.04 Neigh | 0.041107 | 0.041107 | 0.041107 | 0.0 | 0.26 Comm | 0.018129 | 0.018129 | 0.018129 | 0.0 | 0.12 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.081801 | 0.081801 | 0.081801 | 0.0 | 0.52 Other | | 0.008881 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2789.00 ave 2789 max 2789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63170.0 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 31.585000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.445590171309, Press = -2.68273256353171 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2042.2429 -2042.2429 -2130.3103 -2130.3103 340.82982 340.82982 77589.668 77589.668 275.56724 275.56724 23000 -2042.7781 -2042.7781 -2129.1901 -2129.1901 334.4236 334.4236 77689.264 77689.264 68.377489 68.377489 Loop time of 15.6445 on 1 procs for 1000 steps with 2000 atoms Performance: 5.523 ns/day, 4.346 hours/ns, 63.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.491 | 15.491 | 15.491 | 0.0 | 99.02 Neigh | 0.043486 | 0.043486 | 0.043486 | 0.0 | 0.28 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 0.12 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.082321 | 0.082321 | 0.082321 | 0.0 | 0.53 Other | | 0.00887 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2843.00 ave 2843 max 2843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63476.0 ave 63476 max 63476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63476 Ave neighs/atom = 31.738000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.575632712764, Press = 0.042939353688497 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2042.7781 -2042.7781 -2129.1901 -2129.1901 334.4236 334.4236 77689.264 77689.264 68.377489 68.377489 24000 -2046.8604 -2046.8604 -2132.6455 -2132.6455 331.99747 331.99747 77905.469 77905.469 -179.46091 -179.46091 Loop time of 14.7834 on 1 procs for 1000 steps with 2000 atoms Performance: 5.844 ns/day, 4.107 hours/ns, 67.643 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 | 14.638 | 14.638 | 14.638 | 0.0 | 99.01 Neigh | 0.040133 | 0.040133 | 0.040133 | 0.0 | 0.27 Comm | 0.017722 | 0.017722 | 0.017722 | 0.0 | 0.12 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.079365 | 0.079365 | 0.079365 | 0.0 | 0.54 Other | | 0.00853 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2841.00 ave 2841 max 2841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62730.0 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 31.365000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.690334259911, Press = -0.897053284942075 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2046.8604 -2046.8604 -2132.6455 -2132.6455 331.99747 331.99747 77905.469 77905.469 -179.46091 -179.46091 25000 -2049.9272 -2049.9272 -2133.1994 -2133.1994 322.27208 322.27208 77698.202 77698.202 63.165528 63.165528 Loop time of 15.1064 on 1 procs for 1000 steps with 2000 atoms Performance: 5.719 ns/day, 4.196 hours/ns, 66.197 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 | 14.957 | 14.957 | 14.957 | 0.0 | 99.01 Neigh | 0.041912 | 0.041912 | 0.041912 | 0.0 | 0.28 Comm | 0.017834 | 0.017834 | 0.017834 | 0.0 | 0.12 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.080633 | 0.080633 | 0.080633 | 0.0 | 0.53 Other | | 0.008811 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2803.00 ave 2803 max 2803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63184.0 ave 63184 max 63184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63184 Ave neighs/atom = 31.592000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.613891062834, Press = -1.48721380171472 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2049.9272 -2049.9272 -2133.1994 -2133.1994 322.27208 322.27208 77698.202 77698.202 63.165528 63.165528 26000 -2043.1956 -2043.1956 -2129.5475 -2129.5475 334.1909 334.1909 77718.666 77718.666 99.264458 99.264458 Loop time of 14.9968 on 1 procs for 1000 steps with 2000 atoms Performance: 5.761 ns/day, 4.166 hours/ns, 66.681 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 | 14.851 | 14.851 | 14.851 | 0.0 | 99.03 Neigh | 0.039144 | 0.039144 | 0.039144 | 0.0 | 0.26 Comm | 0.017794 | 0.017794 | 0.017794 | 0.0 | 0.12 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.080153 | 0.080153 | 0.080153 | 0.0 | 0.53 Other | | 0.008817 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2833.00 ave 2833 max 2833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63340.0 ave 63340 max 63340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63340 Ave neighs/atom = 31.670000 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 332.616784021608, Press = -0.475192760920087 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2043.1956 -2043.1956 -2129.5475 -2129.5475 334.1909 334.1909 77718.666 77718.666 99.264458 99.264458 27000 -2043.8221 -2043.8221 -2129.8841 -2129.8841 333.06889 333.06889 78231.165 78231.165 -291.33756 -291.33756 Loop time of 15.2236 on 1 procs for 1000 steps with 2000 atoms Performance: 5.675 ns/day, 4.229 hours/ns, 65.688 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.074 | 15.074 | 15.074 | 0.0 | 99.02 Neigh | 0.041412 | 0.041412 | 0.041412 | 0.0 | 0.27 Comm | 0.017972 | 0.017972 | 0.017972 | 0.0 | 0.12 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.081501 | 0.081501 | 0.081501 | 0.0 | 0.54 Other | | 0.008754 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2796.00 ave 2796 max 2796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62410.0 ave 62410 max 62410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62410 Ave neighs/atom = 31.205000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.599070341677, Press = -1.35643123507604 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2043.8221 -2043.8221 -2129.8841 -2129.8841 333.06889 333.06889 78231.165 78231.165 -291.33756 -291.33756 28000 -2049.631 -2049.631 -2135.833 -2135.833 333.61044 333.61044 77528.578 77528.578 99.508148 99.508148 Loop time of 14.817 on 1 procs for 1000 steps with 2000 atoms Performance: 5.831 ns/day, 4.116 hours/ns, 67.490 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.671 | 14.671 | 14.671 | 0.0 | 99.01 Neigh | 0.040052 | 0.040052 | 0.040052 | 0.0 | 0.27 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 0.12 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.07961 | 0.07961 | 0.07961 | 0.0 | 0.54 Other | | 0.008626 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2837.00 ave 2837 max 2837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62878.0 ave 62878 max 62878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62878 Ave neighs/atom = 31.439000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.572827996722, Press = -1.66136850375707 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2049.631 -2049.631 -2135.833 -2135.833 333.61044 333.61044 77528.578 77528.578 99.508148 99.508148 29000 -2050.4623 -2050.4623 -2133.3736 -2133.3736 320.87536 320.87536 77430.405 77430.405 273.60017 273.60017 Loop time of 14.8632 on 1 procs for 1000 steps with 2000 atoms Performance: 5.813 ns/day, 4.129 hours/ns, 67.280 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.717 | 14.717 | 14.717 | 0.0 | 99.02 Neigh | 0.039779 | 0.039779 | 0.039779 | 0.0 | 0.27 Comm | 0.017657 | 0.017657 | 0.017657 | 0.0 | 0.12 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.079644 | 0.079644 | 0.079644 | 0.0 | 0.54 Other | | 0.008649 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2801.00 ave 2801 max 2801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63322.0 ave 63322 max 63322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63322 Ave neighs/atom = 31.661000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.609360620609, Press = -1.14790859303095 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2050.4623 -2050.4623 -2133.3736 -2133.3736 320.87536 320.87536 77430.405 77430.405 273.60017 273.60017 30000 -2046.3978 -2046.3978 -2130.7359 -2130.7359 326.39743 326.39743 77801.573 77801.573 12.640813 12.640813 Loop time of 15.0943 on 1 procs for 1000 steps with 2000 atoms Performance: 5.724 ns/day, 4.193 hours/ns, 66.250 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 | 14.944 | 14.944 | 14.944 | 0.0 | 99.01 Neigh | 0.042949 | 0.042949 | 0.042949 | 0.0 | 0.28 Comm | 0.01791 | 0.01791 | 0.01791 | 0.0 | 0.12 Output | 2.14e-05 | 2.14e-05 | 2.14e-05 | 0.0 | 0.00 Modify | 0.080284 | 0.080284 | 0.080284 | 0.0 | 0.53 Other | | 0.008675 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2827.00 ave 2827 max 2827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63060.0 ave 63060 max 63060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63060 Ave neighs/atom = 31.530000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.678821059453, Press = -0.0763049919802339 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2046.3978 -2046.3978 -2130.7359 -2130.7359 326.39743 326.39743 77801.573 77801.573 12.640813 12.640813 31000 -2047.8091 -2047.8091 -2132.4805 -2132.4805 327.68708 327.68708 77880.818 77880.818 -121.62438 -121.62438 Loop time of 14.8077 on 1 procs for 1000 steps with 2000 atoms Performance: 5.835 ns/day, 4.113 hours/ns, 67.533 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.66 | 14.66 | 14.66 | 0.0 | 99.00 Neigh | 0.041261 | 0.041261 | 0.041261 | 0.0 | 0.28 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 0.12 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.080069 | 0.080069 | 0.080069 | 0.0 | 0.54 Other | | 0.008663 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2820.00 ave 2820 max 2820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62708.0 ave 62708 max 62708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62708 Ave neighs/atom = 31.354000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.673129405347, Press = -1.79729216074287 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -2047.8091 -2047.8091 -2132.4805 -2132.4805 327.68708 327.68708 77880.818 77880.818 -121.62438 -121.62438 32000 -2040.9129 -2040.9129 -2129.8588 -2129.8588 344.2298 344.2298 77553.775 77553.775 318.33013 318.33013 Loop time of 14.6956 on 1 procs for 1000 steps with 2000 atoms Performance: 5.879 ns/day, 4.082 hours/ns, 68.047 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 | 14.551 | 14.551 | 14.551 | 0.0 | 99.02 Neigh | 0.040031 | 0.040031 | 0.040031 | 0.0 | 0.27 Comm | 0.017511 | 0.017511 | 0.017511 | 0.0 | 0.12 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.078542 | 0.078542 | 0.078542 | 0.0 | 0.53 Other | | 0.008538 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2839.00 ave 2839 max 2839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63266.0 ave 63266 max 63266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63266 Ave neighs/atom = 31.633000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.743120537759, Press = -0.702132471735373 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -2040.9129 -2040.9129 -2129.8588 -2129.8588 344.2298 344.2298 77553.775 77553.775 318.33013 318.33013 33000 -2048.537 -2048.537 -2135.0118 -2135.0118 334.66636 334.66636 77733.928 77733.928 -190.58288 -190.58288 Loop time of 14.2588 on 1 procs for 1000 steps with 2000 atoms Performance: 6.059 ns/day, 3.961 hours/ns, 70.132 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.116 | 14.116 | 14.116 | 0.0 | 99.00 Neigh | 0.040384 | 0.040384 | 0.040384 | 0.0 | 0.28 Comm | 0.016969 | 0.016969 | 0.016969 | 0.0 | 0.12 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.076913 | 0.076913 | 0.076913 | 0.0 | 0.54 Other | | 0.00815 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2842.00 ave 2842 max 2842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62940.0 ave 62940 max 62940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62940 Ave neighs/atom = 31.470000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.786993779808, Press = -0.691323018655178 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -2048.537 -2048.537 -2135.0118 -2135.0118 334.66636 334.66636 77733.928 77733.928 -190.58288 -190.58288 34000 -2045.7683 -2045.7683 -2131.2085 -2131.2085 330.66244 330.66244 77624.832 77624.832 -50.33407 -50.33407 Loop time of 14.1912 on 1 procs for 1000 steps with 2000 atoms Performance: 6.088 ns/day, 3.942 hours/ns, 70.466 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 | 14.049 | 14.049 | 14.049 | 0.0 | 99.00 Neigh | 0.039956 | 0.039956 | 0.039956 | 0.0 | 0.28 Comm | 0.017151 | 0.017151 | 0.017151 | 0.0 | 0.12 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.076782 | 0.076782 | 0.076782 | 0.0 | 0.54 Other | | 0.008171 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2791.00 ave 2791 max 2791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63048.0 ave 63048 max 63048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63048 Ave neighs/atom = 31.524000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.861264009949, Press = -1.49826066256538 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -2045.7683 -2045.7683 -2131.2085 -2131.2085 330.66244 330.66244 77624.832 77624.832 -50.33407 -50.33407 35000 -2046.1588 -2046.1588 -2132.5481 -2132.5481 334.33543 334.33543 77271.119 77271.119 449.15557 449.15557 Loop time of 14.2722 on 1 procs for 1000 steps with 2000 atoms Performance: 6.054 ns/day, 3.965 hours/ns, 70.066 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.131 | 14.131 | 14.131 | 0.0 | 99.01 Neigh | 0.038455 | 0.038455 | 0.038455 | 0.0 | 0.27 Comm | 0.017034 | 0.017034 | 0.017034 | 0.0 | 0.12 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.077906 | 0.077906 | 0.077906 | 0.0 | 0.55 Other | | 0.008268 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2841.00 ave 2841 max 2841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63684.0 ave 63684 max 63684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63684 Ave neighs/atom = 31.842000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.829208193202, Press = 0.279369534068415 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -2046.1588 -2046.1588 -2132.5481 -2132.5481 334.33543 334.33543 77271.119 77271.119 449.15557 449.15557 36000 -2045.2775 -2045.2775 -2130.3101 -2130.3101 329.08508 329.08508 77977.8 77977.8 -261.07481 -261.07481 Loop time of 14.1559 on 1 procs for 1000 steps with 2000 atoms Performance: 6.103 ns/day, 3.932 hours/ns, 70.642 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 | 14.013 | 14.013 | 14.013 | 0.0 | 98.99 Neigh | 0.040735 | 0.040735 | 0.040735 | 0.0 | 0.29 Comm | 0.017005 | 0.017005 | 0.017005 | 0.0 | 0.12 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.077047 | 0.077047 | 0.077047 | 0.0 | 0.54 Other | | 0.008266 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2776.00 ave 2776 max 2776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63004.0 ave 63004 max 63004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63004 Ave neighs/atom = 31.502000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.89755603284, Press = -0.400491687467784 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -2045.2775 -2045.2775 -2130.3101 -2130.3101 329.08508 329.08508 77977.8 77977.8 -261.07481 -261.07481 37000 -2042.2572 -2042.2572 -2127.899 -2127.899 331.44283 331.44283 77898.57 77898.57 -151.37539 -151.37539 Loop time of 15.6141 on 1 procs for 1000 steps with 2000 atoms Performance: 5.533 ns/day, 4.337 hours/ns, 64.045 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 | 15.462 | 15.462 | 15.462 | 0.0 | 99.03 Neigh | 0.042831 | 0.042831 | 0.042831 | 0.0 | 0.27 Comm | 0.018068 | 0.018068 | 0.018068 | 0.0 | 0.12 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.081916 | 0.081916 | 0.081916 | 0.0 | 0.52 Other | | 0.008913 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2844.00 ave 2844 max 2844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62822.0 ave 62822 max 62822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62822 Ave neighs/atom = 31.411000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.93532323659, Press = -0.855143915540616 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -2042.2572 -2042.2572 -2127.899 -2127.899 331.44283 331.44283 77898.57 77898.57 -151.37539 -151.37539 38000 -2046.2102 -2046.2102 -2132.1529 -2132.1529 332.60715 332.60715 77525.953 77525.953 357.48496 357.48496 Loop time of 14.8051 on 1 procs for 1000 steps with 2000 atoms Performance: 5.836 ns/day, 4.113 hours/ns, 67.544 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 | 14.659 | 14.659 | 14.659 | 0.0 | 99.01 Neigh | 0.041541 | 0.041541 | 0.041541 | 0.0 | 0.28 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 0.12 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.078912 | 0.078912 | 0.078912 | 0.0 | 0.53 Other | | 0.008542 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2822.00 ave 2822 max 2822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63528.0 ave 63528 max 63528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63528 Ave neighs/atom = 31.764000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.987803595271, Press = -0.487636040389028 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -2046.2102 -2046.2102 -2132.1529 -2132.1529 332.60715 332.60715 77525.953 77525.953 357.48496 357.48496 39000 -2041.9775 -2041.9775 -2130.5777 -2130.5777 342.8919 342.8919 77778.824 77778.824 194.87757 194.87757 Loop time of 14.3446 on 1 procs for 1000 steps with 2000 atoms Performance: 6.023 ns/day, 3.985 hours/ns, 69.713 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 | 14.203 | 14.203 | 14.203 | 0.0 | 99.01 Neigh | 0.039298 | 0.039298 | 0.039298 | 0.0 | 0.27 Comm | 0.017052 | 0.017052 | 0.017052 | 0.0 | 0.12 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.07725 | 0.07725 | 0.07725 | 0.0 | 0.54 Other | | 0.00829 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2831.00 ave 2831 max 2831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62898.0 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 31.449000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.085810790189, Press = 0.439297199879091 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -2041.9775 -2041.9775 -2130.5777 -2130.5777 342.8919 342.8919 77778.824 77778.824 194.87757 194.87757 40000 -2045.4147 -2045.4147 -2132.3041 -2132.3041 336.27116 336.27116 78191.215 78191.215 -542.01021 -542.01021 Loop time of 14.731 on 1 procs for 1000 steps with 2000 atoms Performance: 5.865 ns/day, 4.092 hours/ns, 67.884 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 | 14.587 | 14.587 | 14.587 | 0.0 | 99.02 Neigh | 0.038916 | 0.038916 | 0.038916 | 0.0 | 0.26 Comm | 0.017414 | 0.017414 | 0.017414 | 0.0 | 0.12 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.079047 | 0.079047 | 0.079047 | 0.0 | 0.54 Other | | 0.008479 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2793.00 ave 2793 max 2793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62434.0 ave 62434 max 62434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62434 Ave neighs/atom = 31.217000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.089422128513, Press = -1.08253046197068 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -2045.4147 -2045.4147 -2132.3041 -2132.3041 336.27116 336.27116 78191.215 78191.215 -542.01021 -542.01021 41000 -2042.8542 -2042.8542 -2128.2265 -2128.2265 330.39966 330.39966 77759.471 77759.471 166.80158 166.80158 Loop time of 15.0362 on 1 procs for 1000 steps with 2000 atoms Performance: 5.746 ns/day, 4.177 hours/ns, 66.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.888 | 14.888 | 14.888 | 0.0 | 99.01 Neigh | 0.041542 | 0.041542 | 0.041542 | 0.0 | 0.28 Comm | 0.017801 | 0.017801 | 0.017801 | 0.0 | 0.12 Output | 2.13e-05 | 2.13e-05 | 2.13e-05 | 0.0 | 0.00 Modify | 0.080254 | 0.080254 | 0.080254 | 0.0 | 0.53 Other | | 0.008611 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2812.00 ave 2812 max 2812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62852.0 ave 62852 max 62852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62852 Ave neighs/atom = 31.426000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.09939015269, Press = -0.744959834182456 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -2042.8542 -2042.8542 -2128.2265 -2128.2265 330.39966 330.39966 77759.471 77759.471 166.80158 166.80158 42000 -2044.6529 -2044.6529 -2129.7601 -2129.7601 329.3737 329.3737 77763.185 77763.185 4.1045995 4.1045995 Loop time of 14.5139 on 1 procs for 1000 steps with 2000 atoms Performance: 5.953 ns/day, 4.032 hours/ns, 68.899 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.371 | 14.371 | 14.371 | 0.0 | 99.02 Neigh | 0.038966 | 0.038966 | 0.038966 | 0.0 | 0.27 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 0.12 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.078138 | 0.078138 | 0.078138 | 0.0 | 0.54 Other | | 0.008351 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2807.00 ave 2807 max 2807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63280.0 ave 63280 max 63280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63280 Ave neighs/atom = 31.640000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.161758754737, Press = -0.412937667771774 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -2044.6529 -2044.6529 -2129.7601 -2129.7601 329.3737 329.3737 77763.185 77763.185 4.1045995 4.1045995 43000 -2041.5555 -2041.5555 -2129.7315 -2129.7315 341.2503 341.2503 77967.951 77967.951 -115.21079 -115.21079 Loop time of 14.4783 on 1 procs for 1000 steps with 2000 atoms Performance: 5.968 ns/day, 4.022 hours/ns, 69.069 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 | 14.335 | 14.335 | 14.335 | 0.0 | 99.01 Neigh | 0.039785 | 0.039785 | 0.039785 | 0.0 | 0.27 Comm | 0.017403 | 0.017403 | 0.017403 | 0.0 | 0.12 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.077924 | 0.077924 | 0.077924 | 0.0 | 0.54 Other | | 0.008374 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825.00 ave 2825 max 2825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62780.0 ave 62780 max 62780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62780 Ave neighs/atom = 31.390000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.143733831444, Press = -0.586621832639093 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -2041.5555 -2041.5555 -2129.7315 -2129.7315 341.2503 341.2503 77967.951 77967.951 -115.21079 -115.21079 44000 -2048.8193 -2048.8193 -2133.7905 -2133.7905 328.84724 328.84724 77571.269 77571.269 194.54889 194.54889 Loop time of 13.9437 on 1 procs for 1000 steps with 2000 atoms Performance: 6.196 ns/day, 3.873 hours/ns, 71.717 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 | 13.807 | 13.807 | 13.807 | 0.0 | 99.02 Neigh | 0.035944 | 0.035944 | 0.035944 | 0.0 | 0.26 Comm | 0.016708 | 0.016708 | 0.016708 | 0.0 | 0.12 Output | 6.82e-05 | 6.82e-05 | 6.82e-05 | 0.0 | 0.00 Modify | 0.076172 | 0.076172 | 0.076172 | 0.0 | 0.55 Other | | 0.008075 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825.00 ave 2825 max 2825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63224.0 ave 63224 max 63224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63224 Ave neighs/atom = 31.612000 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 333.105610716419, Press = -0.319310075448783 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -2048.8193 -2048.8193 -2133.7905 -2133.7905 328.84724 328.84724 77571.269 77571.269 194.54889 194.54889 45000 -2043.0667 -2043.0667 -2129.2148 -2129.2148 333.40212 333.40212 78173.708 78173.708 -258.67639 -258.67639 Loop time of 14.3051 on 1 procs for 1000 steps with 2000 atoms Performance: 6.040 ns/day, 3.974 hours/ns, 69.905 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 | 14.162 | 14.162 | 14.162 | 0.0 | 99.00 Neigh | 0.040672 | 0.040672 | 0.040672 | 0.0 | 0.28 Comm | 0.017058 | 0.017058 | 0.017058 | 0.0 | 0.12 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.077208 | 0.077208 | 0.077208 | 0.0 | 0.54 Other | | 0.008316 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2802.00 ave 2802 max 2802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62662.0 ave 62662 max 62662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62662 Ave neighs/atom = 31.331000 Neighbor list builds = 14 Dangerous builds = 0 77772.3159469191 LAMMPS calculation completed