LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.39012 3.39012 3.39012 Created orthogonal box = (0 0 0) to (33.9012 33.9012 33.9012) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000293016 secs Initial system volume: 38962.2412051832 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -71170.703 -71170.703 -71241.282 -71241.282 273.15 273.15 38962.241 38962.241 1934.1261 1934.1261 1000 -72575.958 -72575.958 -72646.27 -72646.27 272.1157 272.1157 38636.15 38636.15 -2218.1396 -2218.1396 Loop time of 32.1506 on 1 procs for 1000 steps with 2000 atoms Performance: 2.687 ns/day, 8.931 hours/ns, 31.104 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.245 | 31.245 | 31.245 | 0.0 | 97.18 Neigh | 0.61648 | 0.61648 | 0.61648 | 0.0 | 1.92 Comm | 0.16363 | 0.16363 | 0.16363 | 0.0 | 0.51 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.33 Other | | 0.01993 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19791 ave 19791 max 19791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75675e+06 ave 3.75675e+06 max 3.75675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3756752 Ave neighs/atom = 1878.38 Neighbor list builds = 4 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) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -72575.958 -72575.958 -72646.27 -72646.27 272.1157 272.1157 38636.15 38636.15 -2218.1396 -2218.1396 2000 -72574.626 -72574.626 -72652.378 -72652.378 300.91046 300.91046 38635.187 38635.187 -3610.8486 -3610.8486 Loop time of 30.5721 on 1 procs for 1000 steps with 2000 atoms Performance: 2.826 ns/day, 8.492 hours/ns, 32.710 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.235 | 30.235 | 30.235 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21058 | 0.21058 | 0.21058 | 0.0 | 0.69 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.10617 | 0.10617 | 0.10617 | 0.0 | 0.35 Other | | 0.01987 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19822 ave 19822 max 19822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75996e+06 ave 3.75996e+06 max 3.75996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3759960 Ave neighs/atom = 1879.98 Neighbor list builds = 0 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) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -72574.626 -72574.626 -72652.378 -72652.378 300.91046 300.91046 38635.187 38635.187 -3610.8486 -3610.8486 3000 -72585.617 -72585.617 -72653.815 -72653.815 263.93172 263.93172 38622.404 38622.404 3938.4049 3938.4049 Loop time of 29.0821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.971 ns/day, 8.078 hours/ns, 34.385 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.723 | 28.723 | 28.723 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16929 | 0.16929 | 0.16929 | 0.0 | 0.58 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.52 Other | | 0.03998 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19809 ave 19809 max 19809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76124e+06 ave 3.76124e+06 max 3.76124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761242 Ave neighs/atom = 1880.62 Neighbor list builds = 0 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) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -72585.617 -72585.617 -72653.815 -72653.815 263.93172 263.93172 38622.404 38622.404 3938.4049 3938.4049 4000 -72575.14 -72575.14 -72651.399 -72651.399 295.13082 295.13082 38626.493 38626.493 2330.9953 2330.9953 Loop time of 30.7954 on 1 procs for 1000 steps with 2000 atoms Performance: 2.806 ns/day, 8.554 hours/ns, 32.472 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.47 | 30.47 | 30.47 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15861 | 0.15861 | 0.15861 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14641 | 0.14641 | 0.14641 | 0.0 | 0.48 Other | | 0.01989 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19820 ave 19820 max 19820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76245e+06 ave 3.76245e+06 max 3.76245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3762454 Ave neighs/atom = 1881.23 Neighbor list builds = 0 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) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -72575.14 -72575.14 -72651.399 -72651.399 295.13082 295.13082 38626.493 38626.493 2330.9953 2330.9953 5000 -72584.228 -72584.228 -72655.712 -72655.712 276.64927 276.64927 38628.039 38628.039 -76.705823 -76.705823 Loop time of 28.6669 on 1 procs for 1000 steps with 2000 atoms Performance: 3.014 ns/day, 7.963 hours/ns, 34.883 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.281 | 28.281 | 28.281 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18937 | 0.18937 | 0.18937 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.157 | 0.157 | 0.157 | 0.0 | 0.55 Other | | 0.04005 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19810 ave 19810 max 19810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76175e+06 ave 3.76175e+06 max 3.76175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761746 Ave neighs/atom = 1880.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 267.282139004161, Press = 101.293094487688 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -72584.228 -72584.228 -72655.712 -72655.712 276.64927 276.64927 38628.039 38628.039 -76.705823 -76.705823 6000 -72578.479 -72578.479 -72649.406 -72649.406 274.49533 274.49533 38637.8 38637.8 -3461.8896 -3461.8896 Loop time of 26.7337 on 1 procs for 1000 steps with 2000 atoms Performance: 3.232 ns/day, 7.426 hours/ns, 37.406 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.374 | 26.374 | 26.374 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.56 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.56 Other | | 0.0598 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19818 ave 19818 max 19818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76158e+06 ave 3.76158e+06 max 3.76158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761580 Ave neighs/atom = 1880.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.687531547747, Press = 16.1061065745443 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -72578.479 -72578.479 -72649.406 -72649.406 274.49533 274.49533 38637.8 38637.8 -3461.8896 -3461.8896 7000 -72579.867 -72579.867 -72649.424 -72649.424 269.18936 269.18936 38642.811 38642.811 -7155.7149 -7155.7149 Loop time of 34.6488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.494 ns/day, 9.625 hours/ns, 28.861 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.093 | 34.093 | 34.093 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30845 | 0.30845 | 0.30845 | 0.0 | 0.89 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20791 | 0.20791 | 0.20791 | 0.0 | 0.60 Other | | 0.03984 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19797 ave 19797 max 19797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76098e+06 ave 3.76098e+06 max 3.76098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760976 Ave neighs/atom = 1880.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.675733658635, Press = -0.349037010438272 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -72579.867 -72579.867 -72649.424 -72649.424 269.18936 269.18936 38642.811 38642.811 -7155.7149 -7155.7149 8000 -72582.785 -72582.785 -72648.754 -72648.754 255.30746 255.30746 38640.155 38640.155 -5537.15 -5537.15 Loop time of 35.5595 on 1 procs for 1000 steps with 2000 atoms Performance: 2.430 ns/day, 9.878 hours/ns, 28.122 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.221 | 35.221 | 35.221 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16999 | 0.16999 | 0.16999 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12864 | 0.12864 | 0.12864 | 0.0 | 0.36 Other | | 0.03995 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19814 ave 19814 max 19814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75863e+06 ave 3.75863e+06 max 3.75863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3758632 Ave neighs/atom = 1879.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.270039988765, Press = 16.1170309428589 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -72582.785 -72582.785 -72648.754 -72648.754 255.30746 255.30746 38640.155 38640.155 -5537.15 -5537.15 9000 -72577.038 -72577.038 -72647.233 -72647.233 271.66172 271.66172 38621.198 38621.198 6623.2621 6623.2621 Loop time of 43.1691 on 1 procs for 1000 steps with 2000 atoms Performance: 2.001 ns/day, 11.991 hours/ns, 23.165 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.632 | 42.632 | 42.632 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18939 | 0.18939 | 0.18939 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24729 | 0.24729 | 0.24729 | 0.0 | 0.57 Other | | 0.09988 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19816 ave 19816 max 19816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76e+06 ave 3.76e+06 max 3.76e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760004 Ave neighs/atom = 1880 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.03790162134, Press = 12.5546113073109 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -72577.038 -72577.038 -72647.233 -72647.233 271.66172 271.66172 38621.198 38621.198 6623.2621 6623.2621 10000 -72583.983 -72583.983 -72652.118 -72652.118 263.69085 263.69085 38626.558 38626.558 1820.223 1820.223 Loop time of 42.4288 on 1 procs for 1000 steps with 2000 atoms Performance: 2.036 ns/day, 11.786 hours/ns, 23.569 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.922 | 41.922 | 41.922 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27973 | 0.27973 | 0.27973 | 0.0 | 0.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1866 | 0.1866 | 0.1866 | 0.0 | 0.44 Other | | 0.04015 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19830 ave 19830 max 19830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76188e+06 ave 3.76188e+06 max 3.76188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761878 Ave neighs/atom = 1880.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.100059868379, Press = 1.87815902319351 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -72583.983 -72583.983 -72652.118 -72652.118 263.69085 263.69085 38626.558 38626.558 1820.223 1820.223 11000 -72577.661 -72577.661 -72650.817 -72650.817 283.12085 283.12085 38637.714 38637.714 -4177.6401 -4177.6401 Loop time of 49.8206 on 1 procs for 1000 steps with 2000 atoms Performance: 1.734 ns/day, 13.839 hours/ns, 20.072 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.164 | 49.164 | 49.164 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3306 | 0.3306 | 0.3306 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28627 | 0.28627 | 0.28627 | 0.0 | 0.57 Other | | 0.03993 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19805 ave 19805 max 19805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76125e+06 ave 3.76125e+06 max 3.76125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761248 Ave neighs/atom = 1880.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189083194041, Press = 1.86780887670613 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -72577.661 -72577.661 -72650.817 -72650.817 283.12085 283.12085 38637.714 38637.714 -4177.6401 -4177.6401 12000 -72581.405 -72581.405 -72651.379 -72651.379 270.80684 270.80684 38630.716 38630.716 -152.99338 -152.99338 Loop time of 49.9238 on 1 procs for 1000 steps with 2000 atoms Performance: 1.731 ns/day, 13.868 hours/ns, 20.031 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.358 | 49.358 | 49.358 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25008 | 0.25008 | 0.25008 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27591 | 0.27591 | 0.27591 | 0.0 | 0.55 Other | | 0.03973 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19810 ave 19810 max 19810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75999e+06 ave 3.75999e+06 max 3.75999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3759994 Ave neighs/atom = 1880 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.042360045923, Press = 7.07217514321001 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -72581.405 -72581.405 -72651.379 -72651.379 270.80684 270.80684 38630.716 38630.716 -152.99338 -152.99338 13000 -72581.038 -72581.038 -72651.545 -72651.545 272.87121 272.87121 38620.357 38620.357 5285.2913 5285.2913 Loop time of 48.0727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.797 ns/day, 13.354 hours/ns, 20.802 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.458 | 47.458 | 47.458 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35966 | 0.35966 | 0.35966 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22593 | 0.22593 | 0.22593 | 0.0 | 0.47 Other | | 0.02956 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19802 ave 19802 max 19802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76121e+06 ave 3.76121e+06 max 3.76121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761206 Ave neighs/atom = 1880.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209275048678, Press = 8.03942860167499 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -72581.038 -72581.038 -72651.545 -72651.545 272.87121 272.87121 38620.357 38620.357 5285.2913 5285.2913 14000 -72578.57 -72578.57 -72648.367 -72648.367 270.12464 270.12464 38632.243 38632.243 -672.43766 -672.43766 Loop time of 47.3249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.826 ns/day, 13.146 hours/ns, 21.131 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.829 | 46.829 | 46.829 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25101 | 0.25101 | 0.25101 | 0.0 | 0.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1653 | 0.1653 | 0.1653 | 0.0 | 0.35 Other | | 0.07988 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19838 ave 19838 max 19838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76179e+06 ave 3.76179e+06 max 3.76179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761792 Ave neighs/atom = 1880.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.08920947916, Press = 4.22666333184215 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -72578.57 -72578.57 -72648.367 -72648.367 270.12464 270.12464 38632.243 38632.243 -672.43766 -672.43766 15000 -72582.864 -72582.864 -72651.163 -72651.163 264.32452 264.32452 38616.019 38616.019 8196.8145 8196.8145 Loop time of 44.3665 on 1 procs for 1000 steps with 2000 atoms Performance: 1.947 ns/day, 12.324 hours/ns, 22.540 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.711 | 43.711 | 43.711 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40977 | 0.40977 | 0.40977 | 0.0 | 0.92 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2055 | 0.2055 | 0.2055 | 0.0 | 0.46 Other | | 0.03974 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76151e+06 ave 3.76151e+06 max 3.76151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761514 Ave neighs/atom = 1880.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.137453049479, Press = 2.89183205125321 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -72582.864 -72582.864 -72651.163 -72651.163 264.32452 264.32452 38616.019 38616.019 8196.8145 8196.8145 16000 -72577.993 -72577.993 -72649.77 -72649.77 277.78218 277.78218 38626.566 38626.566 2154.9977 2154.9977 Loop time of 40.4244 on 1 procs for 1000 steps with 2000 atoms Performance: 2.137 ns/day, 11.229 hours/ns, 24.738 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.894 | 39.894 | 39.894 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22559 | 0.22559 | 0.22559 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26517 | 0.26517 | 0.26517 | 0.0 | 0.66 Other | | 0.03969 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19833 ave 19833 max 19833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76172e+06 ave 3.76172e+06 max 3.76172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761716 Ave neighs/atom = 1880.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.152309726827, Press = -2.18367986749343 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -72577.993 -72577.993 -72649.77 -72649.77 277.78218 277.78218 38626.566 38626.566 2154.9977 2154.9977 17000 -72582.022 -72582.022 -72651.806 -72651.806 270.07369 270.07369 38621.365 38621.365 5434.5917 5434.5917 Loop time of 40.5308 on 1 procs for 1000 steps with 2000 atoms Performance: 2.132 ns/day, 11.259 hours/ns, 24.673 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.186 | 40.186 | 40.186 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16938 | 0.16938 | 0.16938 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15565 | 0.15565 | 0.15565 | 0.0 | 0.38 Other | | 0.01956 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19806 ave 19806 max 19806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76141e+06 ave 3.76141e+06 max 3.76141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761414 Ave neighs/atom = 1880.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.111787077161, Press = 1.19199521729337 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -72582.022 -72582.022 -72651.806 -72651.806 270.07369 270.07369 38621.365 38621.365 5434.5917 5434.5917 18000 -72579.932 -72579.932 -72649.124 -72649.124 267.78076 267.78076 38634.263 38634.263 -2105.0614 -2105.0614 Loop time of 39.1773 on 1 procs for 1000 steps with 2000 atoms Performance: 2.205 ns/day, 10.883 hours/ns, 25.525 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.705 | 38.705 | 38.705 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18802 | 0.18802 | 0.18802 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24455 | 0.24455 | 0.24455 | 0.0 | 0.62 Other | | 0.03938 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19810 ave 19810 max 19810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7617e+06 ave 3.7617e+06 max 3.7617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761700 Ave neighs/atom = 1880.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.173331922666, Press = 1.97489208391771 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -72579.932 -72579.932 -72649.124 -72649.124 267.78076 267.78076 38634.263 38634.263 -2105.0614 -2105.0614 19000 -72579.399 -72579.399 -72648.953 -72648.953 269.17908 269.17908 38626.704 38626.704 2983.7184 2983.7184 Loop time of 39.9733 on 1 procs for 1000 steps with 2000 atoms Performance: 2.161 ns/day, 11.104 hours/ns, 25.017 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.478 | 39.478 | 39.478 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20922 | 0.20922 | 0.20922 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22669 | 0.22669 | 0.22669 | 0.0 | 0.57 Other | | 0.05974 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19813 ave 19813 max 19813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76014e+06 ave 3.76014e+06 max 3.76014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760138 Ave neighs/atom = 1880.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.102972697701, Press = 2.97718900668322 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -72579.399 -72579.399 -72648.953 -72648.953 269.17908 269.17908 38626.704 38626.704 2983.7184 2983.7184 20000 -72582.212 -72582.212 -72651.812 -72651.812 269.35649 269.35649 38612.064 38612.064 11013.884 11013.884 Loop time of 39.222 on 1 procs for 1000 steps with 2000 atoms Performance: 2.203 ns/day, 10.895 hours/ns, 25.496 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.739 | 38.739 | 38.739 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29864 | 0.29864 | 0.29864 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16498 | 0.16498 | 0.16498 | 0.0 | 0.42 Other | | 0.01962 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19824 ave 19824 max 19824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76097e+06 ave 3.76097e+06 max 3.76097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760966 Ave neighs/atom = 1880.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.156651485825, Press = 3.93996701336319 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -72582.212 -72582.212 -72651.812 -72651.812 269.35649 269.35649 38612.064 38612.064 11013.884 11013.884 21000 -72577.887 -72577.887 -72648.788 -72648.788 274.39292 274.39292 38626.408 38626.408 2878.1728 2878.1728 Loop time of 39.3433 on 1 procs for 1000 steps with 2000 atoms Performance: 2.196 ns/day, 10.929 hours/ns, 25.417 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.828 | 38.828 | 38.828 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28976 | 0.28976 | 0.28976 | 0.0 | 0.74 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18561 | 0.18561 | 0.18561 | 0.0 | 0.47 Other | | 0.04 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19817 ave 19817 max 19817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76234e+06 ave 3.76234e+06 max 3.76234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3762342 Ave neighs/atom = 1881.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.141002347875, Press = 1.47639341558798 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -72577.887 -72577.887 -72648.788 -72648.788 274.39292 274.39292 38626.408 38626.408 2878.1728 2878.1728 22000 -72582.319 -72582.319 -72651.792 -72651.792 268.8663 268.8663 38632.133 38632.133 -1435.1508 -1435.1508 Loop time of 39.2848 on 1 procs for 1000 steps with 2000 atoms Performance: 2.199 ns/day, 10.912 hours/ns, 25.455 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.811 | 38.811 | 38.811 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25874 | 0.25874 | 0.25874 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19541 | 0.19541 | 0.19541 | 0.0 | 0.50 Other | | 0.01954 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19802 ave 19802 max 19802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76167e+06 ave 3.76167e+06 max 3.76167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761674 Ave neighs/atom = 1880.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.13147095961, Press = 2.46383284391659 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -72582.319 -72582.319 -72651.792 -72651.792 268.8663 268.8663 38632.133 38632.133 -1435.1508 -1435.1508 23000 -72579.21 -72579.21 -72648.376 -72648.376 267.68201 267.68201 38626.587 38626.587 3072.4876 3072.4876 Loop time of 40.1267 on 1 procs for 1000 steps with 2000 atoms Performance: 2.153 ns/day, 11.146 hours/ns, 24.921 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.733 | 39.733 | 39.733 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18861 | 0.18861 | 0.18861 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18522 | 0.18522 | 0.18522 | 0.0 | 0.46 Other | | 0.01964 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19808 ave 19808 max 19808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76119e+06 ave 3.76119e+06 max 3.76119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761186 Ave neighs/atom = 1880.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.160582725987, Press = 2.70058294718939 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -72579.21 -72579.21 -72648.376 -72648.376 267.68201 267.68201 38626.587 38626.587 3072.4876 3072.4876 24000 -72580.425 -72580.425 -72650.331 -72650.331 270.54337 270.54337 38616.47 38616.47 9352.768 9352.768 Loop time of 38.1033 on 1 procs for 1000 steps with 2000 atoms Performance: 2.268 ns/day, 10.584 hours/ns, 26.244 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.68 | 37.68 | 37.68 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21857 | 0.21857 | 0.21857 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16497 | 0.16497 | 0.16497 | 0.0 | 0.43 Other | | 0.0397 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19832 ave 19832 max 19832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76197e+06 ave 3.76197e+06 max 3.76197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761972 Ave neighs/atom = 1880.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.118597750659, Press = 1.47920334443657 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -72580.425 -72580.425 -72650.331 -72650.331 270.54337 270.54337 38616.47 38616.47 9352.768 9352.768 25000 -72581.605 -72581.605 -72650.788 -72650.788 267.74732 267.74732 38623.492 38623.492 4170.6144 4170.6144 Loop time of 38.7407 on 1 procs for 1000 steps with 2000 atoms Performance: 2.230 ns/day, 10.761 hours/ns, 25.813 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.248 | 38.248 | 38.248 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30865 | 0.30865 | 0.30865 | 0.0 | 0.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16476 | 0.16476 | 0.16476 | 0.0 | 0.43 Other | | 0.01961 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19820 ave 19820 max 19820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76254e+06 ave 3.76254e+06 max 3.76254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3762536 Ave neighs/atom = 1881.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.159006997246, Press = -0.557279857883721 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -72581.605 -72581.605 -72650.788 -72650.788 267.74732 267.74732 38623.492 38623.492 4170.6144 4170.6144 26000 -72578.33 -72578.33 -72649.288 -72649.288 274.61132 274.61132 38626.237 38626.237 3003.8224 3003.8224 Loop time of 35.89 on 1 procs for 1000 steps with 2000 atoms Performance: 2.407 ns/day, 9.969 hours/ns, 27.863 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.436 | 35.436 | 35.436 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24881 | 0.24881 | 0.24881 | 0.0 | 0.69 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.16556 | 0.16556 | 0.16556 | 0.0 | 0.46 Other | | 0.03985 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19838 ave 19838 max 19838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76147e+06 ave 3.76147e+06 max 3.76147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761468 Ave neighs/atom = 1880.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.132728507108, Press = 0.88340357523522 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -72578.33 -72578.33 -72649.288 -72649.288 274.61132 274.61132 38626.237 38626.237 3003.8224 3003.8224 27000 -72582.42 -72582.42 -72652.313 -72652.313 270.49221 270.49221 38625.371 38625.371 3040.1648 3040.1648 Loop time of 33.7099 on 1 procs for 1000 steps with 2000 atoms Performance: 2.563 ns/day, 9.364 hours/ns, 29.665 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.296 | 33.296 | 33.296 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18825 | 0.18825 | 0.18825 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18598 | 0.18598 | 0.18598 | 0.0 | 0.55 Other | | 0.03986 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19830 ave 19830 max 19830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76157e+06 ave 3.76157e+06 max 3.76157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761568 Ave neighs/atom = 1880.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.142132082235, Press = 0.663751015960543 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -72582.42 -72582.42 -72652.313 -72652.313 270.49221 270.49221 38625.371 38625.371 3040.1648 3040.1648 28000 -72578.565 -72578.565 -72650.385 -72650.385 277.94985 277.94985 38629.537 38629.537 842.5475 842.5475 Loop time of 33.0546 on 1 procs for 1000 steps with 2000 atoms Performance: 2.614 ns/day, 9.182 hours/ns, 30.253 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.781 | 32.781 | 32.781 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16873 | 0.16873 | 0.16873 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085167 | 0.085167 | 0.085167 | 0.0 | 0.26 Other | | 0.01959 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19823 ave 19823 max 19823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76124e+06 ave 3.76124e+06 max 3.76124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761244 Ave neighs/atom = 1880.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.156951476091, Press = -1.08510585670712 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -72578.565 -72578.565 -72650.385 -72650.385 277.94985 277.94985 38629.537 38629.537 842.5475 842.5475 29000 -72580.682 -72580.682 -72650.319 -72650.319 269.50088 269.50088 38642.659 38642.659 -7299.708 -7299.708 Loop time of 30.2836 on 1 procs for 1000 steps with 2000 atoms Performance: 2.853 ns/day, 8.412 hours/ns, 33.021 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.97 | 29.97 | 29.97 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12831 | 0.12831 | 0.12831 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16591 | 0.16591 | 0.16591 | 0.0 | 0.55 Other | | 0.01969 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76141e+06 ave 3.76141e+06 max 3.76141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3761412 Ave neighs/atom = 1880.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.123378324593, Press = -0.881189819945804 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -72580.682 -72580.682 -72650.319 -72650.319 269.50088 269.50088 38642.659 38642.659 -7299.708 -7299.708 30000 -72578.856 -72578.856 -72650.088 -72650.088 275.67634 275.67634 38640.93 38640.93 -5990.2443 -5990.2443 Loop time of 26.0583 on 1 procs for 1000 steps with 2000 atoms Performance: 3.316 ns/day, 7.238 hours/ns, 38.375 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.706 | 25.706 | 25.706 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18733 | 0.18733 | 0.18733 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12523 | 0.12523 | 0.12523 | 0.0 | 0.48 Other | | 0.03997 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19804 ave 19804 max 19804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76031e+06 ave 3.76031e+06 max 3.76031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760308 Ave neighs/atom = 1880.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.145958535225, Press = 0.793423303226325 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -72578.856 -72578.856 -72650.088 -72650.088 275.67634 275.67634 38640.93 38640.93 -5990.2443 -5990.2443 31000 -72581.2 -72581.2 -72651.924 -72651.924 273.70955 273.70955 38637.306 38637.306 -4514.1368 -4514.1368 Loop time of 29.4981 on 1 procs for 1000 steps with 2000 atoms Performance: 2.929 ns/day, 8.194 hours/ns, 33.900 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.065 | 29.065 | 29.065 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16798 | 0.16798 | 0.16798 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24579 | 0.24579 | 0.24579 | 0.0 | 0.83 Other | | 0.01951 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19795 ave 19795 max 19795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75991e+06 ave 3.75991e+06 max 3.75991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3759910 Ave neighs/atom = 1879.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.14229690045, Press = 1.45487977632756 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -72581.2 -72581.2 -72651.924 -72651.924 273.70955 273.70955 38637.306 38637.306 -4514.1368 -4514.1368 32000 -72579.912 -72579.912 -72650.755 -72650.755 274.17126 274.17126 38630.242 38630.242 290.45318 290.45318 Loop time of 30.3686 on 1 procs for 1000 steps with 2000 atoms Performance: 2.845 ns/day, 8.436 hours/ns, 32.929 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.002 | 30.002 | 30.002 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18779 | 0.18779 | 0.18779 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.51 Other | | 0.02402 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19822 ave 19822 max 19822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76005e+06 ave 3.76005e+06 max 3.76005e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760052 Ave neighs/atom = 1880.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.147040636674, Press = 1.86025136299245 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -72579.912 -72579.912 -72650.755 -72650.755 274.17126 274.17126 38630.242 38630.242 290.45318 290.45318 33000 -72580.281 -72580.281 -72651.074 -72651.074 273.97639 273.97639 38613.949 38613.949 9926.6641 9926.6641 Loop time of 27.6601 on 1 procs for 1000 steps with 2000 atoms Performance: 3.124 ns/day, 7.683 hours/ns, 36.153 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.347 | 27.347 | 27.347 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12882 | 0.12882 | 0.12882 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16492 | 0.16492 | 0.16492 | 0.0 | 0.60 Other | | 0.01954 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19842 ave 19842 max 19842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76076e+06 ave 3.76076e+06 max 3.76076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3760760 Ave neighs/atom = 1880.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.159405688224, Press = 1.64536053637855 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -72580.281 -72580.281 -72651.074 -72651.074 273.97639 273.97639 38613.949 38613.949 9926.6641 9926.6641 34000 -72580.277 -72580.277 -72650.694 -72650.694 272.52374 272.52374 38626.742 38626.742 2268.3994 2268.3994 Loop time of 29.7236 on 1 procs for 1000 steps with 2000 atoms Performance: 2.907 ns/day, 8.257 hours/ns, 33.643 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.271 | 29.271 | 29.271 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19787 | 0.19787 | 0.19787 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21521 | 0.21521 | 0.21521 | 0.0 | 0.72 Other | | 0.03953 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19826 ave 19826 max 19826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.76257e+06 ave 3.76257e+06 max 3.76257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3762568 Ave neighs/atom = 1881.28 Neighbor list builds = 0 Dangerous builds = 0 38630.3697284422 LAMMPS calculation completed