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 = 2.851 2.851 2.851 Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000301123 secs Initial system volume: 23173.4491764686 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8473.9162 -8473.9162 -8559.9991 -8559.9991 333.15 333.15 23173.449 23173.449 3967.7577 3967.7577 1000 -8395.2718 -8395.2718 -8482.7471 -8482.7471 338.53851 338.53851 23511.046 23511.046 -424.78779 -424.78779 Loop time of 107.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.794 hours/ns, 9.323 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.76 | 106.76 | 106.76 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027938 | 0.027938 | 0.027938 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45831 | 0.45831 | 0.45831 | 0.0 | 0.43 Other | | 0.01278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 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) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8395.2718 -8395.2718 -8482.7471 -8482.7471 338.53851 338.53851 23511.046 23511.046 -424.78779 -424.78779 2000 -8388.915 -8388.915 -8477.212 -8477.212 341.71825 341.71825 23542.111 23542.111 -1179.6455 -1179.6455 Loop time of 103.584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.773 hours/ns, 9.654 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.01 | 103.01 | 103.01 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087675 | 0.087675 | 0.087675 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.41868 | 0.41868 | 0.41868 | 0.0 | 0.40 Other | | 0.0721 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107414 ave 107414 max 107414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216430 ave 216430 max 216430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216430 Ave neighs/atom = 108.215 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) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8419.493 -8419.493 -8489.4605 -8489.4605 270.78156 270.78156 23464.992 23464.992 700.23695 700.23695 3000 -8424.9576 -8424.9576 -8495.0986 -8495.0986 271.4529 271.4529 23444.824 23444.824 792.67598 792.67598 Loop time of 100.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.961 hours/ns, 9.935 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.2 | 100.2 | 100.2 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086668 | 0.086668 | 0.086668 | 0.0 | 0.09 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.29637 | 0.29637 | 0.29637 | 0.0 | 0.29 Other | | 0.0718 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108023 ave 108023 max 108023 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216046 ave 216046 max 216046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216046 Ave neighs/atom = 108.023 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) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8424.9576 -8424.9576 -8495.0986 -8495.0986 271.4529 271.4529 23444.824 23444.824 792.67598 792.67598 4000 -8420.7173 -8420.7173 -8492.4015 -8492.4015 277.42516 277.42516 23469.184 23469.184 -210.66169 -210.66169 Loop time of 100.713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.976 hours/ns, 9.929 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.08 | 100.08 | 100.08 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20689 | 0.20689 | 0.20689 | 0.0 | 0.21 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.38765 | 0.38765 | 0.38765 | 0.0 | 0.38 Other | | 0.04206 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108504 ave 108504 max 108504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217008 ave 217008 max 217008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217008 Ave neighs/atom = 108.504 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) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8420.7173 -8420.7173 -8492.4015 -8492.4015 277.42516 277.42516 23469.184 23469.184 -210.66169 -210.66169 5000 -8422.8164 -8422.8164 -8491.6824 -8491.6824 266.5188 266.5188 23483.382 23483.382 -1218.1533 -1218.1533 Loop time of 100.17 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.825 hours/ns, 9.983 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.664 | 99.664 | 99.664 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17649 | 0.17649 | 0.17649 | 0.0 | 0.18 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.28782 | 0.28782 | 0.28782 | 0.0 | 0.29 Other | | 0.04185 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107051 ave 107051 max 107051 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214102 ave 214102 max 214102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214102 Ave neighs/atom = 107.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 328.701612586481, Press = 581.835024210242 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8392.2557 -8392.2557 -8479.8489 -8479.8489 338.99441 338.99441 23520.532 23520.532 -86.971705 -86.971705 6000 -8394.1093 -8394.1093 -8477.7545 -8477.7545 323.71539 323.71539 23493.331 23493.331 2266.2151 2266.2151 Loop time of 100.499 on 1 procs for 1000 steps with 2000 atoms Performance: 0.860 ns/day, 27.916 hours/ns, 9.950 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.869 | 99.869 | 99.869 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23689 | 0.23689 | 0.23689 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35092 | 0.35092 | 0.35092 | 0.0 | 0.35 Other | | 0.04204 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107418 ave 107418 max 107418 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214836 ave 214836 max 214836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214836 Ave neighs/atom = 107.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.513652368891, Press = 52.372584588229 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8394.1093 -8394.1093 -8477.7545 -8477.7545 323.71539 323.71539 23493.331 23493.331 2266.2151 2266.2151 7000 -8391.9761 -8391.9761 -8479.2955 -8479.2955 337.93512 337.93512 23476.198 23476.198 3590.6484 3590.6484 Loop time of 100.145 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.818 hours/ns, 9.986 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.826 | 99.826 | 99.826 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056263 | 0.056263 | 0.056263 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25053 | 0.25053 | 0.25053 | 0.0 | 0.25 Other | | 0.01162 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108342 ave 108342 max 108342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216684 ave 216684 max 216684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216684 Ave neighs/atom = 108.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.646585833422, Press = 20.1453868024324 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8421.7728 -8421.7728 -8492.2823 -8492.2823 272.87895 272.87895 23503.119 23503.119 -2734.974 -2734.974 8000 -8423.1462 -8423.1462 -8493.5104 -8493.5104 272.31671 272.31671 23445.899 23445.899 1445.8086 1445.8086 Loop time of 99.3953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.869 ns/day, 27.610 hours/ns, 10.061 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.816 | 98.816 | 98.816 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11655 | 0.11655 | 0.11655 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.45064 | 0.45064 | 0.45064 | 0.0 | 0.45 Other | | 0.0119 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108141 ave 108141 max 108141 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216282 ave 216282 max 216282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216282 Ave neighs/atom = 108.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.652224137368, Press = -20.3643683980937 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8423.1462 -8423.1462 -8493.5104 -8493.5104 272.31671 272.31671 23445.899 23445.899 1445.8086 1445.8086 9000 -8421.5644 -8421.5644 -8492.8733 -8492.8733 275.97304 275.97304 23468.141 23468.141 -251.24855 -251.24855 Loop time of 95.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.567 hours/ns, 10.456 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.204 | 95.204 | 95.204 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15654 | 0.15654 | 0.15654 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24041 | 0.24041 | 0.24041 | 0.0 | 0.25 Other | | 0.04195 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108463 ave 108463 max 108463 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216926 ave 216926 max 216926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216926 Ave neighs/atom = 108.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.526626442574, Press = 11.4518321281614 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8421.5644 -8421.5644 -8492.8733 -8492.8733 275.97304 275.97304 23468.141 23468.141 -251.24855 -251.24855 10000 -8424.3293 -8424.3293 -8492.8486 -8492.8486 265.17674 265.17674 23457.484 23457.484 359.18352 359.18352 Loop time of 96.4133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.781 hours/ns, 10.372 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.944 | 95.944 | 95.944 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11647 | 0.11647 | 0.11647 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3413 | 0.3413 | 0.3413 | 0.0 | 0.35 Other | | 0.0119 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108391 ave 108391 max 108391 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216782 ave 216782 max 216782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216782 Ave neighs/atom = 108.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457312369266, Press = -3.65896107610215 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8424.3293 -8424.3293 -8492.8486 -8492.8486 265.17674 265.17674 23457.484 23457.484 359.18352 359.18352 11000 -8420.9499 -8420.9499 -8490.9991 -8490.9991 271.09763 271.09763 23456.151 23456.151 1179.1779 1179.1779 Loop time of 91.9471 on 1 procs for 1000 steps with 2000 atoms Performance: 0.940 ns/day, 25.541 hours/ns, 10.876 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.519 | 91.519 | 91.519 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046101 | 0.046101 | 0.046101 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3701 | 0.3701 | 0.3701 | 0.0 | 0.40 Other | | 0.01185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108351 ave 108351 max 108351 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216702 ave 216702 max 216702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216702 Ave neighs/atom = 108.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.57387935365, Press = 4.82364922214771 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8420.9499 -8420.9499 -8490.9991 -8490.9991 271.09763 271.09763 23456.151 23456.151 1179.1779 1179.1779 12000 -8422.3506 -8422.3506 -8494.0278 -8494.0278 277.39838 277.39838 23498.33 23498.33 -2832.5384 -2832.5384 Loop time of 92.4483 on 1 procs for 1000 steps with 2000 atoms Performance: 0.935 ns/day, 25.680 hours/ns, 10.817 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.895 | 91.895 | 91.895 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11618 | 0.11618 | 0.11618 | 0.0 | 0.13 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.42054 | 0.42054 | 0.42054 | 0.0 | 0.45 Other | | 0.01657 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108242 ave 108242 max 108242 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216484 ave 216484 max 216484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216484 Ave neighs/atom = 108.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.505971544285, Press = -8.6366024394485 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8422.3506 -8422.3506 -8494.0278 -8494.0278 277.39838 277.39838 23498.33 23498.33 -2832.5384 -2832.5384 13000 -8420.8785 -8420.8785 -8493.0858 -8493.0858 279.4498 279.4498 23429.054 23429.054 2791.3439 2791.3439 Loop time of 92.3038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.936 ns/day, 25.640 hours/ns, 10.834 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.749 | 91.749 | 91.749 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.40012 | 0.40012 | 0.40012 | 0.0 | 0.43 Other | | 0.04197 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108104 ave 108104 max 108104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216208 ave 216208 max 216208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216208 Ave neighs/atom = 108.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.835368744572, Press = 3.06997755970811 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8420.8785 -8420.8785 -8493.0858 -8493.0858 279.4498 279.4498 23429.054 23429.054 2791.3439 2791.3439 14000 -8421.8615 -8421.8615 -8492.9056 -8492.9056 274.94801 274.94801 23494.434 23494.434 -2208.3028 -2208.3028 Loop time of 88.9644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.971 ns/day, 24.712 hours/ns, 11.240 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.535 | 88.535 | 88.535 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056539 | 0.056539 | 0.056539 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36078 | 0.36078 | 0.36078 | 0.0 | 0.41 Other | | 0.01183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108457 ave 108457 max 108457 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216914 ave 216914 max 216914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216915032 Ave neighs/atom = 107.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081020996885, Press = -2.99471230280481 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8402.8244 -8402.8244 -8483.659 -8483.659 312.83831 312.83831 23498.327 23498.327 292.53218 292.53218 15000 -8404.232 -8404.232 -8485.9296 -8485.9296 316.17792 316.17792 23496.153 23496.153 169.05649 169.05649 Loop time of 84.8126 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.559 hours/ns, 11.791 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.374 | 84.374 | 84.374 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11633 | 0.11633 | 0.11633 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20994 | 0.20994 | 0.20994 | 0.0 | 0.25 Other | | 0.1119 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107747 ave 107747 max 107747 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215494 ave 215494 max 215494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215494 Ave neighs/atom = 107.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.040263729541, Press = -4.04898854783976 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8404.232 -8404.232 -8485.9296 -8485.9296 316.17792 316.17792 23496.153 23496.153 169.05649 169.05649 16000 -8399.9368 -8399.9368 -8483.3678 -8483.3678 322.88629 322.88629 23501.5 23501.5 218.96494 218.96494 Loop time of 85.6299 on 1 procs for 1000 steps with 2000 atoms Performance: 1.009 ns/day, 23.786 hours/ns, 11.678 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.181 | 85.181 | 85.181 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056409 | 0.056409 | 0.056409 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30081 | 0.30081 | 0.30081 | 0.0 | 0.35 Other | | 0.09201 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107919 ave 107919 max 107919 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215838 ave 215838 max 215838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215838 Ave neighs/atom = 107.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.260033068123, Press = -1.18891668936374 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8399.9368 -8399.9368 -8483.3678 -8483.3678 322.88629 322.88629 23501.5 23501.5 218.96494 218.96494 17000 -8404.0304 -8404.0304 -8484.4079 -8484.4079 311.06903 311.06903 23482.143 23482.143 1275.5888 1275.588 time of 78.5955 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.832 hours/ns, 12.723 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.297 | 78.297 | 78.297 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076467 | 0.076467 | 0.076467 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13029 | 0.13029 | 0.13029 | 0.0 | 0.17 Other | | 0.09182 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108311 ave 108311 max 108311 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216622 ave 216622 max 216622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216622 Ave neighs/atom = 108.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.349452092746, Press = -1.54175543300767 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8423.2056 -8423.2056 -8492.2415 -8492.2415 267.17613 267.17613 23480.751 23480.751 -1026.1168 -1026.1168 18000 -8420.358 -8420.358 -8494.1747 -8494.1747 285.67826 285.67826 23435.031 23435.031 2057.3019 2057.3019 Loop time of 73.1908 on 1 procs for 1000 steps with 2000 atoms Performance: 1.180 ns/day, 20.331 hours/ns, 13.663 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.901 | 72.901 | 72.901 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047294 | 0.047294 | 0.047294 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23055 | 0.23055 | 0.23055 | 0.0 | 0.31 Other | | 0.01172 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108238 ave 108238 max 108238 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216476 ave 216476 max 216476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216476 Ave neighs/atom = 108.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.309351962585, Press = -1.82015584526961 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8420.358 -8420.358 -8494.1747 -8494.1747 285.67826 285.67826 23435.031 23435.031 2057.3019 2057.3019 19000 -8421.2242 -8421.2242 -8493.5031 -8493.5031 279.72699 279.72699 23501.261 23501.261 -2775.0169 -2775.0169 Loop time of 71.5673 on 1 procs for 1000 steps with 2000 atoms Performance: 1.207 ns/day, 19.880 hours/ns, 13.973 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.219 | 71.219 | 71.219 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046065 | 0.046065 | 0.046065 | 0.0 | 0.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27061 | 0.27061 | 0.27061 | 0.0 | 0.38 Other | | 0.03191 | 3 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107772 ave 107772 max 107772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215544 ave 215544 max 215544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215544 Ave neighs/atom = 107.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.593149659885, Press = -0.795641767599662 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8403.634 -8403.634 -8483.139 -8483.139 307.69245 307.69245 23459.453 23459.453 3256.5106 3256.5106 20000 -8402.0185 -8402.0185 -8485.1118 -8485.1118 321.57983 321.57983 23476.426 23476.426 1675.4295 1675.4295 Loop time of 69.5935 on 1 procs for 1000 steps with 2000 atoms Performance: 1.241 ns/day, 19.332 hours/ns, 14.369 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 | 69.306 | 69.306 | 69.306 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066043 | 0.066043 | 0.066043 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20955 | 0.20955 | 0.20955 | 0.0 | 0.30 Other | | 0.01155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107833 ave 107833 max 107833 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215666 ave 215666 max 215666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215666 Ave neighs/atom = 107.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.544644895037, Press = -1.08582875844896 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8402.0185 -8402.0185 -8485.1118 -8485.1118 321.57983 321.57983 23476.426 23476.426 1675.4295 1675.4295 21000 -8402.2858 -8402.2858 -8485.0672 -8485.0672 320.37258 320.37258 23484.471 23484.471 916.99691 916.99691 Loop time of 68.9707 on 1 procs for 1000 steps with 2000 atoms Performance: 1.253 ns/day, 19.159 hours/ns, 14.499 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.522 | 68.522 | 68.522 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1064 | 0.1064 | 0.1064 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27034 | 0.27034 | 0.27034 | 0.0 | 0.39 Other | | 0.0718 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107845 ave 107845 max 107845 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215690 ave 215690 max 215690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215690 Ave neighs/atom = 107.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.298599443374, Press = -1.55786860191033 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_mg v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8423.0268 -8423.0268 -8493.2858 -8493.2858 271.90943 271.90943 23461.547 23461.547 23.966494 23.966494 22000 -8419.8136 -8419.8136 -8492.8048 -8492.8048 282.48357 282.48357 23488.758 23488.758 -1501.6234 -1501.6234 Loop time of 67.2197 on 1 procs for 1000 steps with 2000 atoms Performance: 1.285 ns/day, 18.672 hours/ns, 14.877 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.941 | 66.941 | 66.941 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046262 | 0.046262 | 0.046262 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2003 | 0.2003 | 0.2003 | 0.0 | 0.30 Other | | 0.03197 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108325 ave 108325 max 108325 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216650 ave 216650 max 216650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216650 Ave neighs/atom = 108.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.066289866878, Press = -2.03691280198758 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8419.8136 -8419.8136 -8492.8048 -8492.8048 282.48357 282.48357 23488.758 23488.758 -1501.6234 -1501.6234 23000 -8422.1442 -8422.1442 -8492.1147 -8492.1147 270.79317 270.79317 23446.14 23446.14 1657.9937 1657.9937 Loop time of 63.488 on 1 procs for 1000 steps with 2000 atoms Performance: 1.361 ns/day, 17.636 hours/ns, 15.751 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.103 | 63.103 | 63.103 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1064 | 0.1064 | 0.1064 | 0.0 | 0.17 Output | 0.020087 | 0.020087 | 0.020087 | 0.0 | 0.03 Modify | 0.22655 | 0.22655 | 0.22655 | 0.0 | 0.36 Other | | 0.03191 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108170 ave 108170 max 108170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216340 ave 216340 max 216340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216340 Ave neighs/atom = 108.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.065166510537, Press = 0.797920881066596 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8422.1442 -8422.1442 -8492.1147 -8492.1147 270.79317 270.79317 23446.14 23446.14 1657.9937 1657.9937 24000 -8419.7162 -8419.7162 -8491.6387 -8491.6387 278.3474 278.3474 23504.252 23504.252 -2634.0291 -2634.0291 Loop time of 66.1104 on 1 procs for 1000 steps with 2000 atoms Performance: 1.307 ns/day, 18.364 hours/ns, 15.126 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair ---- Pair | 62.721 | 62.721 | 62.721 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26102 | 0.26102 | 0.26102 | 0.0 | 0.41 Other | | 0.03172 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107485 ave 107485 max 107485 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214970 ave 214970 max 214970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214970 Ave neighs/atom = 107.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420924185295, Press = -1.55613498135124 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8402.0948 -8402.0948 -8483.1196 -8483.1196 313.57448 313.57448 23495.924 23495.924 582.92511 582.92511 25000 -8406.2545 -8406.2545 -8485.6826 -8485.6826 307.39529 307.39529 23483.818 23483.818 1077.2961 1077.2961 Loop time of 62.0057 on 1 procs for 1000 steps with 2000 atoms Performance: 1.393 ns/day, 17.224 hours/ns, 16.128 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 | 61.74 | 61.74 | 61.74 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025961 | 0.025961 | 0.025961 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2278 | 0.2278 | 0.2278 | 0.0 | 0.37 Other | | 0.01167 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107729 ave 107729 max 107729 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215458 ave 215458 max 215458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215458 Ave neighs/atom = 107.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.35093405619, Press = -1.68210505267866 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8406.2545 -8406.2545 -8485.6826 -8485.6826 307.39529 307.39529 23483.818 23483.818 1077.2961 1077.2961 26000 -8399.3989 -8399.3989 -8481.5286 -8481.5286 317.85069 317.85069 23496.737 23496.737 1137.052 1137.052 Loop time of 62.8747 on 1 procs for 1000 steps with 2000 atoms Performance: 1.374 ns/day, 17.465 hours/ns, 15.905 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.516 | 62.516 | 62.516 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066071 | 0.066071 | 0.066071 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2305 | 0.2305 | 0.2305 | 0.0 | 0.37 Other | | 0.0622 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108000 ave 108000 max 108000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.243627663977, Press = -1.53206207239649 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8399.3989 -8399.3989 -8481.5286 -8481.5286 317.85069 317.85069 23496.737 23496.737 1137.052 1137.052 27000 -8402.7051 -8402.7051 -8482.4969 -8482.4969 308.80253 308.80253 23467.419 23467.419 3037.3857 3037.3857 Loop time of 61.9739 on 1 procs for 1000 steps with 2000 atoms Performance: 1.394 ns/day, 17.215 hours/ns, 16.136 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 | 61.728 | 61.728 | 61.728 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025645 | 0.025645 | 0.025645 | 0.0 | 0.04 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18843 | 0.18843 | 0.18843 | 0.0 | 0.30 Other | | 0.03173 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107650 ave 107650 max 107650 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215300 ave 215300 max 215300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215300 Ave neighs/atom = 107.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.288628125387, Press = -1.35624022843799 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8402.7051 -8402.7051 -8482.4969 -8482.4969 308.80253 308.80253 23467.419 23467.419 3037.3857 3037.3857 28000 -8399.8291 -8399.8291 -8481.4385 -8481.4385 315.83692 315.83692 23464.178 23464.178 3532.8348 3532.8348 Loop time of 60.6119 on 1 procs for 1000 steps with 2000 atoms Performance: 1.425 ns/day, 16.837 hours/ns, 16.498 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.344 | 60.344 | 60.344 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045711 | 0.045711 | 0.045711 | 0.0 | 0.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.1903 | 0.1903 | 0.1903 | 0.0 | 0.31 Other | | 0.03139 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107768 ave 107768 max 107768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215536 ave 215536 max 215536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215536 Ave neighs/atom = 107.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360620702315, Press = -0.791883750239229 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8399.8291 -8399.8291 -8481.4385 -8481.4385 315.83692 315.83692 23464.178 23464.178 3532.8348 3532.8348 29000 -8402.5064 -8402.5064 -8482.9406 -8482.9406 311.28849 311.28849 23463.298 23463.298 3125.2718 3125.2718 Loop time of 61.3054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.409 ns/day, 17.029 hours/ns, 16.312 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.916 | 60.916 | 60.916 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066154 | 0.066154 | 0.066154 | 0.0 | 0.11 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.31131 | 0.31131 | 0.31131 | 0.0 | 0.51 Other | | 0.01176 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107790 ave 107790 max 107790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215580 ave 215580 max 215580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215580 Ave neighs/atom = 107.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439614106248, Press = -2.035561110506 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8402.5064 -8402.5064 -8482.9406 -8482.9406 311.28849 311.28849 23463.298 23463.298 3125.2718 3125.2718 30000 -8398.6613 -8398.6613 -8482.3847 -8482.3847 324.01799 324.01799 23488.167 23488.167 1536.3661 1536.3661 Loop time of 61.1459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.413 ns/day, 16.985 hours/ns, 16.354 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.87 | 60.87 | 60.87 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045892 | 0.045892 | 0.045892 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16864 | 0.16864 | 0.16864 | 0.0 | 0.28 Other | | 0.06157 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107813 ave 107813 max 107813 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215626 ave 215626 max 215626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215626 Ave neighs/atom = 107.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.472958534259, Press = -1.17467082721363 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8398.6613 -8398.6613 -8482.3847 -8482.3847 324.01799 324.01799 23488.167 23488.167 1536.3661 1536.3661 31000 -8403.6275 -8403.6275 -8483.9098 -8483.9098 310.70095 310.70095 23495.105 23495.105 573.05493 573.05493 Loop time of 61.6032 on 1 procs for 1000 steps with 2000 atoms Performance: 1.403 ns/day, 17.112 hours/ns, 16.233 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.28 | 61.28 | 61.28 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10608 | 0.10608 | 0.10608 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2058 | 0.2058 | 0.2058 | 0.0 | 0.33 Other | | 0.01162 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107584 ave 107584 max 107584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215168 ave 215168 max 215168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215168 Ave neighs/atom = 107.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.568179141574, Press = -1.1911152584237 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8403.6275 -8403.6275 -8483.9098 -8483.9098 310.70095 310.70095 23495.105 23495.105 573.05493 573.05493 32000 -8402.7494 -8402.7494 -8483.7722 -8483.7722 313.56656 313.56656 23503.164 23503.164 159.48948 159.48948 Loop time of 59.943 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.651 hours/ns, 16.683 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.595 | 59.595 | 59.595 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086053 | 0.086053 | 0.086053 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22999 | 0.22999 | 0.22999 | 0.0 | 0.38 Other | | 0.03147 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107640 ave 107640 max 107640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215280 ave 215280 max 215280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215280 Ave neighs/atom = 107.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.607602259933, Press = -1.98824255840167 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8402.7494 -8402.7494 -8483.7722 -8483.7722 313.56656 313.56656 23503.164 23503.164 159.48948 159.48948 33000 -8401.8081 -8401.8081 -8482.7148 -8482.7148 313.11748 313.11748 23515.727 23515.727 -613.68464 -613.68464 Loop time of 54.4778 on 1 procs for 1000 steps with 2000 atoms Performance: 1.586 ns/day, 15.133 hours/ns, 18.356 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.121 | 54.121 | 54.121 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085778 | 0.085778 | 0.085778 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25993 | 0.25993 | 0.25993 | 0.0 | 0.48 Other | | 0.01152 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107771 ave 107771 max 107771 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215542 ave 215542 max 215542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215542 Ave neighs/atom = 107.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479992628506, Press = -2.10496544856052 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8401.8081 -8401.8081 -8482.7148 -8482.7148 313.11748 313.11748 23515.727 23515.727 -613.68464 -613.68464 34000 -8405.9081 -8405.9081 -8484.9488 -8484.9488 305.89566 305.89566 23503.962 23503.962 -375.87945 -375.87945 Loop time of 55.8424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.547 ns/day, 15.512 hours/ns, 17.908 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.512 | 55.512 | 55.512 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045985 | 0.045985 | 0.045985 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27334 | 0.27334 | 0.27334 | 0.0 | 0.49 Other | | 0.01148 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107695 ave 107695 max 107695 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215390 ave 215390 max 215390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215390 Ave neighs/atom = 107.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418628750224, Press = -2.20598094610343 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8405.9081 -8405.9081 -8484.9488 -8484.9488 305.89566 305.89566 23503.962 23503.962 -375.87945 -375.87945 35000 -8400.6052 -8400.6052 -8482.7461 -8482.7461 317.89373 317.89373 23508.326 23508.326 -134.29277 -134.29277 Loop time of 53.5281 on 1 procs for 1000 steps with 2000 atoms Performance: 1.614 ns/day, 14.869 hours/ns, 18.682 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.28 | 53.28 | 53.28 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085937 | 0.085937 | 0.085937 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15026 | 0.15026 | 0.15026 | 0.0 | 0.28 Other | | 0.01168 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107715 ave 107715 max 107715 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215430 ave 215430 max 215430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215430 Ave neighs/atom = 107.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.35392746886, Press = -1.94113284597239 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8400.6052 -8400.6052 -8482.7461 -8482.7461 317.89373 317.89373 23508.326 23508.326 -134.29277 -134.29277 36000 -8405.0961 -8405.0961 -8484.8094 -8484.8094 308.49869 308.49869 23497.673 23497.673 -12.903566 -12.903566 Loop time of 50.3145 on 1 procs for 1000 steps with 2000 atoms Performance: 1.717 ns/day, 13.976 hours/ns, 19.875 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 | 49.987 | 49.987 | 49.987 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065753 | 0.065753 | 0.065753 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23037 | 0.23037 | 0.23037 | 0.0 | 0.46 Other | | 0.03149 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107570 ave 107570 max 107570 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215140 ave 215140 max 215140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215140 Ave neighs/atom = 107.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.292213208011, Press = -1.63132114689022 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8405.0961 -8405.0961 -8484.8094 -8484.8094 308.49869 308.49869 23497.673 23497.673 -12.903566 -12.903566 37000 -8402.5334 -8402.5334 -8483.9145 -8483.9145 314.95331 314.95331 23496.692 23496.692 284.70944 284.70944 Loop time of 49.3897 on 1 procs for 1000 steps with 2000 atoms Performance: 1.749 ns/day, 13.719 hours/ns, 20.247 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.142 | 49.142 | 49.142 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025631 | 0.025631 | 0.025631 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19069 | 0.19069 | 0.19069 | 0.0 | 0.39 Other | | 0.03157 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107766 ave 107766 max 107766 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215532 ave 215532 max 215532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215532 Ave neighs/atom = 107.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334342076578, Press = -0.805213045808742 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8402.5334 -8402.5334 -8483.9145 -8483.9145 314.95331 314.95331 23496.692 23496.692 284.70944 284.70944 38000 -8399.542 -8399.542 -8480.8364 -8480.8364 314.61771 314.61771 23481.919 23481.919 2444.6937 2444.6937 Loop time of 48.5908 on 1 procs for 1000 steps with 2000 atoms Performance: 1.778 ns/day, 13.497 hours/ns, 20.580 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 | 48.344 | 48.344 | 48.344 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045474 | 0.045474 | 0.045474 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16994 | 0.16994 | 0.16994 | 0.0 | 0.35 Other | | 0.03144 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107738 ave 107738 max 107738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215476 ave 215476 max 215476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215476 Ave neighs/atom = 107.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.373500400857, Press = 0.442161708339459 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8399.542 -8399.542 -8480.8364 -8480.8364 314.61771 314.61771 23481.919 23481.919 2444.6937 2444.6937 39000 -8402.131 -8402.131 -8483.2889 -8483.2889 314.08956 314.08956 23482.327 23482.327 1736.2535 1736.2535 Loop time of 48.724 on 1 procs for 1000 steps with 2000 atoms Performance: 1.773 ns/day, 13.534 hours/ns, 20.524 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 | 48.461 | 48.461 | 48.461 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049113 | 0.049113 | 0.049113 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20132 | 0.20132 | 0.20132 | 0.0 | 0.41 Other | | 0.01227 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107767 ave 107767 max 107767 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215534 ave 215534 max 215534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215534 Ave neighs/atom = 107.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378980363543, Press = 0.774144659822299 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8402.131 -8402.131 -8483.2889 -8483.2889 314.08956 314.08956 23482.327 23482.327 1736.2535 1736.2535 40000 -8400.8316 -8400.8316 -8481.9003 -8481.9003 313.74429 313.74429 23486.933 23486.933 1798.9398 1798.9398 Loop time of 47.8767 on 1 procs for 1000 steps with 2000 atoms Performance: 1.805 ns/day, 13.299 hours/ns, 20.887 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.609 | 47.609 | 47.609 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065813 | 0.065813 | 0.065813 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19045 | 0.19045 | 0.19045 | 0.0 | 0.40 Other | | 0.01155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107823 ave 107823 max 107823 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215646 ave 215646 max 215646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215646 Ave neighs/atom = 107.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.310703819011, Press = 0.37587352507683 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8400.8316 -8400.8316 -8481.9003 -8481.9003 313.74429 313.74429 23486.933 23486.933 1798.9398 1798.9398 41000 -8402.6355 -8402.6355 -8484.159 -8484.159 315.50464 315.50464 23495.721 23495.721 4op time of 47.5973 on 1 procs for 1000 steps with 2000 atoms Performance: 1.815 ns/day, 13.221 hours/ns, 21.010 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.319 | 47.319 | 47.319 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065742 | 0.065742 | 0.065742 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17078 | 0.17078 | 0.17078 | 0.0 | 0.36 Other | | 0.04171 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107516 ave 107516 max 107516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215032 ave 215032 max 215032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215032 Ave neighs/atom = 107.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879471490222, Press = 0.748203848203555 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8392.1292 -8392.1292 -8477.6709 -8477.6709 331.05522 331.05522 23536.163 23536.163 -775.53783 -775.53783 42000 -8395.3732 -8395.3732 -8480.1137 -8480.1137 327.95428 327.95428 23535.447 23535.447 -1396.4211 -1396.4211 Loop time of 46.6245 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.951 hours/ns, 21.448 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.336 | 46.336 | 46.336 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045811 | 0.045811 | 0.045811 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23072 | 0.23072 | 0.23072 | 0.0 | 0.49 Other | | 0.0117 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107220 ave 107220 max 107220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214440 ave 214440 max 214440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214440 Ave neighs/atom = 107.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809082381385, Press = 1.41365348031153 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8395.3732 -8395.3732 -8480.1137 -8480.1137 327.95428 327.95428 23535.447 23535.447 -1396.4211 -1396.4211 43000 -8392.3106 -8392.3106 -8479.0844 -8479.0844 335.82342 335.82342 23523.228 23523.228 -145.19723 -145.19723 Loop time of 47.2225 on 1 procs for 1000 steps with 2000 atoms Performance: 1.830 ns/day, 13.117 hours/ns, 21.176 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.055 | 47.055 | 47.055 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025737 | 0.025737 | 0.025737 | 0.0 | 0.05 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.28 Other | | 0.01173 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107219 ave 107219 max 107219 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214438 ave 214438 max 214438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214438 Ave neighs/atom = 107.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.789850732884, Press = 1.84578723447516 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8392.3106 -8392.3106 -8479.0844 -8479.0844 335.82342 335.82342 23523.228 23523.228 -145.19723 -145.19723 44000 -8390.7879 -8390.7879 -8479.043 -8479.043 341.55606 341.55606 23500.628 23500.628 1650.3439 1650.3439 Loop time of 42.1106 on 1 procs for 1000 steps with 2000 atoms Performance: 2.052 ns/day, 11.697 hours/ns, 23.747 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.853 | 41.853 | 41.853 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025211 | 0.025211 | 0.025211 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20088 | 0.20088 | 0.20088 | 0.0 | 0.48 Other | | 0.03149 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107303 ave 107303 max 107303 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214606 ave 214606 max 214606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214606 Ave neighs/atom = 107.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742890358765, Press = 1.31976034797244 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8390.7879 -8390.7879 -8479.043 -8479.043 341.55606 341.55606 23500.628 23500.628 1650.3439 1650.3439 45000 -8393.3578 -8393.3578 -8479.0093 -8479.0093 331.48027 331.48027 23508.454 23508.454 1055.3447 1055.3447 Loop time of 45.3802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.904 ns/day, 12.606 hours/ns, 22.036 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.174 | 45.174 | 45.174 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025481 | 0.025481 | 0.025481 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16941 | 0.16941 | 0.16941 | 0.0 | 0.37 Other | | 0.01157 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107448 ave 107448 max 107448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214896 ave 214896 max 214896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214896 Ave neighs/atom = 107.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782177914323, Press = -1.13994508669293 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8393.3578 -8393.3578 -8479.0093 -8479.0093 331.48027 331.48027 23508.454 23508.454 1055.3447 1055.3447 46000 -8390.873 -8390.873 -8476.828 -8476.828 332.65481 332.65481 23553.727 23553.727 -1850.5923 -1850.5923 Loop time of 48.8525 on 1 procs for 1000 steps with 2000 atoms Performance: 1.769 ns/day, 13.570 hours/ns, 20.470 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 | 48.646 | 48.646 | 48.646 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045204 | 0.045204 | 0.045204 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14938 | 0.14938 | 0.14938 | 0.0 | 0.31 Other | | 0.01137 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107423 ave 107423 max 107423 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214846 ave 214846 max 214846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214846 Ave neighs/atom = 107.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868411979931, Press = 0.0360764629543422 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8390.873 -8390.873 -8476.828 -8476.828 332.65481 332.65481 23553.727 23553.727 -1850.5923 -1850.5923 47000 -8390.5636 -8390.5636 -8477.0485 -8477.0485 334.70559 334.70559 23553.251 23553.251 -1969.5269 -1969.5269 Loop time of 48.6218 on 1 procs for 1000 steps with 2000 atoms Performance: 1.777 ns/day, 13.506 hours/ns, 20.567 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 | 48.276 | 48.276 | 48.276 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045493 | 0.045493 | 0.045493 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26884 | 0.26884 | 0.26884 | 0.0 | 0.55 Other | | 0.03154 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107006 ave 107006 max 107006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214012 ave 214012 max 214012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214012 Ave neighs/atom = 107.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916838722573, Press = 1.28914389908358 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8390.5636 -8390.5636 -8477.0485 -8477.0485 334.70559 334.70559 23553.251 23553.251 -1969.5269 -1969.5269 48000 -8394.2155 -8394.2155 -8479.6009 -8479.6009 330.45028 330.45028 23525.369 23525.369 -407.14587 -407.14587 Loop time of 48.7482 on 1 procs for 1000 steps with 2000 atoms Performance: 1.772 ns/day, 13.541 hours/ns, 20.514 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 | 48.481 | 48.481 | 48.481 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045467 | 0.045467 | 0.045467 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16994 | 0.16994 | 0.16994 | 0.0 | 0.35 Other | | 0.05147 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107017 ave 107017 max 107017 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214034 ave 214034 max 214034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214034 Ave neighs/atom = 107.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92326367574, Press = 1.67304989188177 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8394.2155 -8394.2155 -8479.6009 -8479.6009 330.45028 330.45028 23525.369 23525.369 -407.14587 -407.14587 49000 -8395.6254 -8395.6254 -8479.3373 -8479.3373 323.97374 323.97374 23509.381 23509.381 812.45257 812.45257 Loop time of 48.7331 on 1 procs for 1000 steps with 2000 atoms Performance: 1.773 ns/day, 13.537 hours/ns, 20.520 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 | 48.447 | 48.447 | 48.447 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065344 | 0.065344 | 0.065344 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18939 | 0.18939 | 0.18939 | 0.0 | 0.39 Other | | 0.03156 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107393 ave 107393 max 107393 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214786 ave 214786 max 214786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214786 Ave neighs/atom = 107.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933882710862, Press = 1.62565882262974 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8395.6254 -8395.6254 -8479.3373 -8479.3373 323.97374 323.97374 23509.381 23509.381 812.45257 812.45257 50000 -8390.4114 -8390.4114 -8475.6595 -8475.6595 329.919 329.919 23516.222 23516.222 1306.3091 1306.3091 Loop time of 48.8905 on 1 procs for 1000 steps with 2000 atoms Performance: 1.767 ns/day, 13.581 hours/ns, 20.454 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 | 48.704 | 48.704 | 48.704 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025179 | 0.025179 | 0.025179 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.31 Other | | 0.01145 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107482 ave 107482 max 107482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214964 ave 214964 max 214964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214964 Ave neighs/atom = 107.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887536857666, Press = 1.12811286066134 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8390.4114 -8390.4114 -8475.6595 -8475.6595 329.919 329.919 23516.222 23516.222 1306.3091 1306.3091 51000 -8395.5432 -8395.5432 -8480.5615 -8480.5615 329.02955 329.02955 23511.466 23511.466 316.54535 316.54535 Loop time of 48.9315 on 1 procs for 1000 steps with 2000 atoms Performance: 1.766 ns/day, 13.592 hours/ns, 20.437 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 | 48.664 | 48.664 | 48.664 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065794 | 0.065794 | 0.065794 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17024 | 0.17024 | 0.17024 | 0.0 | 0.35 Other | | 0.03139 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107327 ave 107327 max 107327 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214654 ave 214654 max 214654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214654 Ave neighs/atom = 107.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880237145481, Press = 0.145512054574499 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8395.5432 -8395.5432 -8480.5615 -8480.5615 329.02955 329.02955 23511.466 23511.466 316.54535 316.54535 52000 -8391.9271 -8391.9271 -8475.4141 -8475.4141 323.1033 323.1033 23529.685 23529.685 299.37716 299.37716 Loop time of 48.8264 on 1 procs for 1000 steps with 2000 atoms Performance: 1.770 ns/day, 13.563 hours/ns, 20.481 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 | 48.59 | 48.59 | 48.59 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 0.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17944 | 0.17944 | 0.17944 | 0.0 | 0.37 Other | | 0.03155 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107437 ave 107437 max 107437 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214874 ave 214874 max 214874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214874 Ave neighs/atom = 107.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820380014955, Press = 0.104245217889479 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8391.9271 -8391.9271 -8475.4141 -8475.4141 323.1033 323.1033 23529.685 23529.685 299.37716 299.37716 53000 -8396.4486 -8396.4486 -8481.4434 -8481.4434 328.93888 328.93888 23546.581 23546.581 -2478.4022 -2478.4022 Loop time of 44.4267 on 1 procs for 1000 steps with 2000 atoms Performance: 1.945 ns/day, 12.341 hours/ns, 22.509 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.137 | 44.137 | 44.137 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06526 | 0.06526 | 0.06526 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.20939 | 0.20939 | 0.20939 | 0.0 | 0.47 Other | | 0.01553 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107101 ave 107101 max 107101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214202 ave 214202 max 214202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214202 Ave neighs/atom = 107.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79121134815, Press = 0.280136711612015 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8396.4486 -8396.4486 -8481.4434 -8481.4434 328.93888 328.93888 23546.581 23546.581 -2478.4022 -2478.4022 54000 -8391.4434 -8391.4434 -8478.1665 -8478.1665 335.62738 335.62738 23561.391 23561.391 -2846.4648 -2846.4648 Loop time of 43.3454 on 1 procs for 1000 steps with 2000 atoms Performance: 1.993 ns/day, 12.040 hours/ns, 23.071 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.182 | 43.182 | 43.182 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025578 | 0.025578 | 0.025578 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.25 Other | | 0.02866 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107321 ave 107321 max 107321 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214642 ave 214642 max 214642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214642 Ave neighs/atom = 107.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764161260993, Press = 2.10909196215684 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8391.4434 -8391.4434 -8478.1665 -8478.1665 335.62738 335.62738 23561.391 23561.391 -2846.4648 -2846.4648 55000 -8394.7033 -8394.7033 -8481.5294 -8481.5294 336.02581 336.02581 23495.513 23495.513 1270.9993 1270.9993 Loop time of 41.6269 on 1 procs for 1000 steps with 2000 atoms Performance: 2.076 ns/day, 11.563 hours/ns, 24.023 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.442 | 41.442 | 41.442 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025211 | 0.025211 | 0.025211 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12861 | 0.12861 | 0.12861 | 0.0 | 0.31 Other | | 0.03151 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107064 ave 107064 max 107064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214128 ave 214128 max 214128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214128 Ave neighs/atom = 107.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.711824972944, Press = 2.66916581167135 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8394.7033 -8394.7033 -8481.5294 -8481.5294 336.02581 336.02581 23495.513 23495.513 1270.9993 1270.9993 56000 -8392.2024 -8392.2024 -8478.537 -8478.537 334.12394 334.12394 23491.628 23491.628 2411.4109 2411.4109 Loop time of 47.3877 on 1 procs for 1000 steps with 2000 atoms Performance: 1.823 ns/day, 13.163 hours/ns, 21.103 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.142 | 47.142 | 47.142 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025279 | 0.025279 | 0.025279 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20947 | 0.20947 | 0.20947 | 0.0 | 0.44 Other | | 0.01136 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107663 ave 107663 max 107663 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215326 ave 215326 max 215326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215326 Ave neighs/atom = 107.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697160028053, Press = 0.775491171897825 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8392.2024 -8392.2024 -8478.537 -8478.537 334.12394 334.12394 23491.628 23491.628 2411.4109 2411.4109 57000 -8389.7054 -8389.7054 -8476.6462 -8476.6462 336.47017 336.47017 23510.305 23510.305 1329.8416 1329.8416 Loop time of 47.8387 on 1 procs for 1000 steps with 2000 atoms Performance: 1.806 ns/day, 13.289 hours/ns, 20.904 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.533 | 47.533 | 47.533 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045098 | 0.045098 | 0.045098 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24911 | 0.24911 | 0.24911 | 0.0 | 0.52 Other | | 0.01136 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107496 ave 107496 max 107496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214992 ave 214992 max 214992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214992 Ave neighs/atom = 107.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717954220442, Press = 0.22990642096298 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8389.7054 -8389.7054 -8476.6462 -8476.6462 336.47017 336.47017 23510.305 23510.305 1329.8416 1329.8416 58000 -8392.3261 -8392.3261 -8479.1956 -8479.1956 336.19383 336.19383 23527.232 23527.232 -609.24174 -609.24174 Loop time of 43.3893 on 1 procs for 1000 steps with 2000 atoms Performance: 1.991 ns/day, 12.053 hours/ns, 23.047 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.018 | 43.018 | 43.018 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33475 | 0.33475 | 0.33475 | 0.0 | 0.77 Other | | 0.01144 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107262 ave 107262 max 107262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214524 ave 214524 max 214524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214524 Ave neighs/atom = 107.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754667567634, Press = -0.423475084828522 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8392.3261 -8392.3261 -8479.1956 -8479.1956 336.19383 336.19383 23527.232 23527.232 -609.24174 -609.24174 59000 -8395.3752 -8395.3752 -8477.2874 -8477.2874 317.00861 317.00861 23550.529 23550.529 -1961.3188 -1961.3188 Loop time of 43.1906 on 1 procs for 1000 steps with 2000 atoms Performance: 2.000 ns/day, 11.997 hours/ns, 23.153 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.885 | 42.885 | 42.885 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085181 | 0.085181 | 0.085181 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18944 | 0.18944 | 0.18944 | 0.0 | 0.44 Other | | 0.03144 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107155 ave 107155 max 107155 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214310 ave 214310 max 214310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214310 Ave neighs/atom = 107.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795173078633, Press = 0.44320827533852 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8395.3752 -8395.3752 -8477.2874 -8477.2874 317.00861 317.00861 23550.529 23550.529 -1961.3188 -1961.3188 60000 -8394.7053 -8394.7053 -8481.0627 -8481.0627 334.21213 334.21213 23540.748 23540.748 -1953.2361 -1953.2361 Loop time of 45.991 on 1 procs for 1000 steps with 2000 atoms Performance: 1.879 ns/day, 12.775 hours/ns, 21.743 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.705 | 45.705 | 45.705 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065409 | 0.065409 | 0.065409 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16871 | 0.16871 | 0.16871 | 0.0 | 0.37 Other | | 0.05229 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107015 ave 107015 max 107015 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214030 ave 214030 max 214030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214030 Ave neighs/atom = 107.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784665123895, Press = 1.97141494811545 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8394.7053 -8394.7053 -8481.0627 -8481.0627 334.21213 334.21213 23540.748 23540.748 -1953.2361 -1953.2361 61000 -8391.3499 -8391.3499 -8479.2225 -8479.2225 340.07613 340.07613 23486.569 23486.569 2672.6003 2672.6003 Loop time of 46.4483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.860 ns/day, 12.902 hours/ns, 21.529 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.241 | 46.241 | 46.241 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025108 | 0.025108 | 0.025108 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.37 Other | | 0.01152 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107252 ave 107252 max 107252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214504 ave 214504 max 214504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214504 Ave neighs/atom = 107.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763572198718, Press = 3.18158314088575 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8391.3499 -8391.3499 -8479.2225 -8479.2225 340.07613 340.07613 23486.569 23486.569 2672.6003 2672.6003 62000 -8389.0877 -8389.0877 -8478.8893 -8478.8893 347.54167 347.54167 23489.905 23489.905 2796.3334 2796.3334 Loop time of 44.1856 on 1 procs for 1000 steps with 2000 atoms Performance: 1.955 ns/day, 12.274 hours/ns, 22.632 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.925 | 43.925 | 43.925 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045187 | 0.045187 | 0.045187 | 0.0 | 0.10 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18409 | 0.18409 | 0.18409 | 0.0 | 0.42 Other | | 0.03132 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107552 ave 107552 max 107552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215104 ave 215104 max 215104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215104 Ave neighs/atom = 107.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.735243143002, Press = 0.866688104241476 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8389.0877 -8389.0877 -8478.8893 -8478.8893 347.54167 347.54167 23489.905 23489.905 2796.3334 2796.3334 63000 -8394.0892 -8394.0892 -8480.5604 -8480.5604 334.65228 334.65228 23501.77 23501.77 1254.3256 1254.3256 Loop time of 40.6434 on 1 procs for 1000 steps with 2000 atoms Performance: 2.126 ns/day, 11.290 hours/ns, 24.604 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.478 | 40.478 | 40.478 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045233 | 0.045233 | 0.045233 | 0.0 | 0.11 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.27 Other | | 0.01134 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107589 ave 107589 max 107589 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215178 ave 215178 max 215178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215178 Ave neighs/atom = 107.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769140102938, Press = -0.0764154811392892 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8394.0892 -8394.0892 -8480.5604 -8480.5604 334.65228 334.65228 23501.77 23501.77 1254.3256 1254.3256 64000 -8389.3249 -8389.3249 -8476.4574 -8476.4574 337.21159 337.21159 23543.59 23543.59 -1004.5714 -1004.5714 Loop time of 44.9514 on 1 procs for 1000 steps with 2000 atoms Performance: 1.922 ns/day, 12.487 hours/ns, 22.246 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.745 | 44.745 | 44.745 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025079 | 0.025079 | 0.025079 | 0.0 | 0.06 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17002 | 0.17002 | 0.17002 | 0.0 | 0.38 Other | | 0.01139 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107610 ave 107610 max 107610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215220 ave 215220 max 215220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215220 Ave neighs/atom = 107.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799627303293, Press = 0.0457952200951546 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8389.3249 -8389.3249 -8476.4574 -8476.4574 337.21159 337.21159 23543.59 23543.59 -1004.5714 -1004.5714 65000 -8391.5078 -8391.5078 -8478.6468 -8478.6468 337.23719 337.23719 23553.282 23553.282 -2198.9108 -2198.9108 Loop time of 41.0911 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.414 hours/ns, 24.336 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.756 | 40.756 | 40.756 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044956 | 0.044956 | 0.044956 | 0.0 | 0.11 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25913 | 0.25913 | 0.25913 | 0.0 | 0.63 Other | | 0.03127 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107070 ave 107070 max 107070 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214140 ave 214140 max 214140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214140 Ave neighs/atom = 107.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.826464521254, Press = 1.23855268008547 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8391.5078 -8391.5078 -8478.6468 -8478.6468 337.23719 337.23719 23553.282 23553.282 -2198.9108 -2198.9108 66000 -8394.54 -8394.54 -8479.9227 -8479.9227 330.43981 330.43981 23518.435 23518.435 35.434099 35.434099 Loop time of 44.9033 on 1 procs for 1000 steps with 2000 atoms Performance: 1.924 ns/day, 12.473 hours/ns, 22.270 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.616 | 44.616 | 44.616 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065623 | 0.065623 | 0.065623 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18983 | 0.18983 | 0.18983 | 0.0 | 0.42 Other | | 0.03165 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107196 ave 107196 max 107196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214392 ave 214392 max 214392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214392 Ave neighs/atom = 107.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880693535421, Press = 2.00634724810136 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8394.54 -8394.54 -8479.9227 -8479.9227 330.43981 330.43981 23518.435 23518.435 35.434099 35.434099 67000 -8391.9691 -8391.9691 -8478.1265 -8478.1265 333.43812 333.43812 23454.525 23454.525 5259.6224 5259.6224 Loop time of 42.4112 on 1 procs for 1000 steps with 2000 atoms Performance: 2.037 ns/day, 11.781 hours/ns, 23.579 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.086 | 42.086 | 42.086 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065272 | 0.065272 | 0.065272 | 0.0 | 0.15 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20904 | 0.20904 | 0.20904 | 0.0 | 0.49 Other | | 0.05125 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107388 ave 107388 max 107388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214776 ave 214776 max 214776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214776 Ave neighs/atom = 107.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865515665027, Press = 1.61493320994787 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8391.9691 -8391.9691 -8478.1265 -8478.1265 333.43812 333.43812 23454.525 23454.525 5259.6224 5259.6224 68000 -8392.0906 -8392.0906 -8479.3569 -8479.3569 337.7295 337.7295 23495.541 23495.541 2014.9839 2014.9839 Loop time of 37.8435 on 1 procs for 1000 steps with 2000 atoms Performance: 2.283 ns/day, 10.512 hours/ns, 26.425 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.561 | 37.561 | 37.561 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.29 Other | | 0.03132 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107612 ave 107612 max 107612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215224 ave 215224 max 215224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215224 Ave neighs/atom = 107.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862316318363, Press = 0.0655827506334347 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8392.0906 -8392.0906 -8479.3569 -8479.3569 337.7295 337.7295 23495.541 23495.541 2014.9839 2014.9839 69000 -8393.1861 -8393.1861 -8479.8811 -8479.8811 335.51872 335.51872 23534.414 23534.414 -1151.1682 -1151.1682 Loop time of 39.3507 on 1 procs for 1000 steps with 2000 atoms Performance: 2.196 ns/day, 10.931 hours/ns, 25.413 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.204 | 39.204 | 39.204 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025117 | 0.025117 | 0.025117 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10972 | 0.10972 | 0.10972 | 0.0 | 0.28 Other | | 0.01135 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107467 ave 107467 max 107467 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214934 ave 214934 max 214934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214934 Ave neighs/atom = 107.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883289733026, Press = -0.115772981647942 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8393.1861 -8393.1861 -8479.8811 -8479.8811 335.51872 335.51872 23534.414 23534.414 -1151.1682 -1151.1682 70000 -8390.2239 -8390.2239 -8476.5652 -8476.5652 334.1494 334.1494 23549.058 23549.058 -1148.1685 -1148.1685 Loop time of 36.104 on 1 procs for 1000 steps with 2000 atoms Performance: 2.393 ns/day, 10.029 hours/ns, 27.698 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.918 | 35.918 | 35.918 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024779 | 0.024779 | 0.024779 | 0.0 | 0.07 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.41 Other | | 0.01136 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107300 ave 107300 max 107300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214600 ave 214600 max 214600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214600 Ave neighs/atom = 107.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85401542248, Press = 0.78470976343696 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8390.2239 -8390.2239 -8476.5652 -8476.5652 334.1494 334.1494 23549.058 23549.058 -1148.1685 -1148.1685 71000 -8393.6621 -8393.6621 -8477.6204 -8477.6204 324.9274 324.9274 23526.853 23526.853 52.919273 52.919273 Loop time of 35.3623 on 1 procs for 1000 steps with 2000 atoms Performance: 2.443 ns/day, 9.823 hours/ns, 28.279 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.117 | 35.117 | 35.117 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084851 | 0.084851 | 0.084851 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.42 Other | | 0.01119 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107288 ave 107288 max 107288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214576 ave 214576 max 214576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214576 Ave neighs/atom = 107.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840555381787, Press = 1.73969171460649 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8393.6621 -8393.6621 -8477.6204 -8477.6204 324.9274 324.9274 23526.853 23526.853 52.919273 52.919273 72000 -8390.326 -8390.326 -8477.8449 -8477.8449 338.70725 338.70725 23502.924 23502.924 1961.1915 1961.1915 Loop time of 37.7878 on 1 procs for 1000 steps with 2000 atoms Performance: 2.286 ns/day, 10.497 hours/ns, 26.464 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 | 37.663 | 37.663 | 37.663 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024839 | 0.024839 | 0.024839 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088662 | 0.088662 | 0.088662 | 0.0 | 0.23 Other | | 0.01134 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107293 ave 107293 max 107293 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214586 ave 214586 max 214586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214586 Ave neighs/atom = 107.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903945312027, Press = 1.9770541885427 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8390.326 -8390.326 -8477.8449 -8477.8449 338.70725 338.70725 23502.924 23502.924 1961.1915 1961.1915 73000 -8390.4808 -8390.4808 -8478.0785 -8478.0785 339.01201 339.01201 23478.41 23478.41 3533.4465 3533.4465 Loop time of 43.8004 on 1 procs for 1000 steps with 2000 atoms Performance: 1.973 ns/day, 12.167 hours/ns, 22.831 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.653 | 43.653 | 43.653 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024742 | 0.024742 | 0.024742 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11109 | 0.11109 | 0.11109 | 0.0 | 0.25 Other | | 0.01168 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107529 ave 107529 max 107529 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215058 ave 215058 max 215058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215058 Ave neighs/atom = 107.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927040549115, Press = 0.542142208749296 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8390.4808 -8390.4808 -8478.0785 -8478.0785 339.01201 339.01201 23478.41 23478.41 3533.4465 3533.4465 74000 -8394.1285 -8394.1285 -8478.4243 -8478.4243 326.23356 326.23356 23515.384 23515.384 341.21266 341.21266 Loop time of 55.9432 on 1 procs for 1000 steps with 2000 atoms Performance: 1.544 ns/day, 15.540 hours/ns, 17.875 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.696 | 55.696 | 55.696 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074874 | 0.074874 | 0.074874 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14069 | 0.14069 | 0.14069 | 0.0 | 0.25 Other | | 0.0314 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107582 ave 107582 max 107582 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215164 ave 215164 max 215164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215164 Ave neighs/atom = 107.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.956986455055, Press = -0.297125435267563 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8394.1285 -8394.1285 -8478.4243 -8478.4243 326.23356 326.23356 23515.384 23515.384 341.21266 341.21266 75000 -8393.0219 -8393.0219 -8477.3233 -8477.3233 326.25493 326.25493 23551.875 23551.875 -1898.1693 -1898.1693 Loop time of 55.8431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.547 ns/day, 15.512 hours/ns, 17.907 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 | 55.586 | 55.586 | 55.586 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024978 | 0.024978 | 0.024978 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22062 | 0.22062 | 0.22062 | 0.0 | 0.40 Other | | 0.01136 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107222 ave 107222 max 107222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214444 ave 214444 max 214444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214444 Ave neighs/atom = 107.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947101650953, Press = 0.157142336527969 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8393.0219 -8393.0219 -8477.3233 -8477.3233 326.25493 326.25493 23551.875 23551.875 -1898.1693 -1898.1693 76000 -8389.6727 -8389.6727 -8475.5498 -8475.5498 332.35351 332.35351 23546.95 23546.95 -1185.8231 -1185.8231 Loop time of 55.5723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.555 ns/day, 15.437 hours/ns, 17.995 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 | 55.325 | 55.325 | 55.325 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024716 | 0.024716 | 0.024716 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21095 | 0.21095 | 0.21095 | 0.0 | 0.38 Other | | 0.01138 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107031 ave 107031 max 107031 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214062 ave 214062 max 214062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214062 Ave neighs/atom = 107.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920272857101, Press = 0.981618130752649 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8389.6727 -8389.6727 -8475.5498 -8475.5498 332.35351 332.35351 23546.95 23546.95 -1185.8231 -1185.8231 77000 -8389.7754 -8389.7754 -8479.7422 -8479.7422 348.18064 348.18064 23525.806 23525.806 -230.44387 -230.44387 Loop time of 55.9824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.543 ns/day, 15.551 hours/ns, 17.863 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 | 55.685 | 55.685 | 55.685 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044931 | 0.044931 | 0.044931 | 0.0 | 0.08 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24046 | 0.24046 | 0.24046 | 0.0 | 0.43 Other | | 0.01149 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106975 ave 106975 max 106975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213950 ave 213950 max 213950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213950 Ave neighs/atom = 106.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93141111016, Press = 1.54426568732926 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8389.7754 -8389.7754 -8479.7422 -8479.7422 348.18064 348.18064 23525.806 23525.806 -230.44387 -230.44387 78000 -8391.367 -8391.367 -8477.5246 -8477.5246 333.43902 333.43902 23450.528 23450.528 5650.5466 5650.5466 Loop time of 55.8976 on 1 procs for 1000 steps with 2000 atoms Performance: 1.546 ns/day, 15.527 hours/ns, 17.890 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.511 | 55.511 | 55.511 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33033 | 0.33033 | 0.33033 | 0.0 | 0.59 Other | | 0.03118 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107435 ave 107435 max 107435 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214870 ave 214870 max 214870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214870 Ave neighs/atom = 107.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.980781236148, Press = 1.07192899293011 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8391.367 -8391.367 -8477.5246 -8477.5246 333.43902 333.43902 23450.528 23450.528 5650.5466 5650.5466 79000 -8390.6873 -8390.6873 -8479.1297 -8479.1297 342.28113 342.28113 23506.711 23506.711 1105.8705 1105.8705 Loop time of 56.2679 on 1 procs for 1000 steps with 2000 atoms Performance: 1.536 ns/day, 15.630 hours/ns, 17.772 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 | 56.008 | 56.008 | 56.008 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086612 | 0.086612 | 0.086612 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.29 Other | | 0.01134 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107716 ave 107716 max 107716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215432 ave 215432 max 215432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215432 Ave neighs/atom = 107.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.004079336443, Press = -0.35356573724204 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8390.6873 -8390.6873 -8479.1297 -8479.1297 342.28113 342.28113 23506.711 23506.711 1105.8705 1105.8705 80000 -8395.6433 -8395.6433 -8479.1969 -8479.1969 323.36089 323.36089 23529.704 23529.704 -847.28615 -847.28615 Loop time of 49.5247 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.757 hours/ns, 20.192 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.259 | 49.259 | 49.259 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044828 | 0.044828 | 0.044828 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18948 | 0.18948 | 0.18948 | 0.0 | 0.38 Other | | 0.03128 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107401 ave 107401 max 107401 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214802 ave 214802 max 214802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214802 Ave neighs/atom = 107.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.021003918455, Press = 0.206822241297108 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8395.6433 -8395.6433 -8479.1969 -8479.1969 323.36089 323.36089 23529.704 23529.704 -847.28615 -847.28615 81000 -8391.1293 -8391.1293 -8476.7258 -8476.7258 331.26733 331.26733 23546.896 23546.896 -1357.1866 -1357.1866 Loop time of 47.8545 on 1 procs for 1000 steps with 2000 atoms Performance: 1.805 ns/day, 13.293 hours/ns, 20.897 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.538 | 47.538 | 47.538 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084875 | 0.084875 | 0.084875 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18049 | 0.18049 | 0.18049 | 0.0 | 0.38 Other | | 0.05128 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107167 ave 107167 max 107167 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214334 ave 214334 max 214334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214334 Ave neighs/atom = 107.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.995526685282, Press = 0.718442050586085 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8391.1293 -8391.1293 -8476.7258 -8476.7258 331.26733 331.26733 23546.896 23546.896 -1357.1866 -1357.1866 82000 -8392.3755 -8392.3755 -8478.351 -8478.351 332.73385 332.73385 23532.022 23532.022 -466.84574 -466.84574 Loop time of 46.6797 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.967 hours/ns, 21.423 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.352 | 46.352 | 46.352 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064521 | 0.064521 | 0.064521 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25155 | 0.25155 | 0.25155 | 0.0 | 0.54 Other | | 0.01145 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107115 ave 107115 max 107115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214230 ave 214230 max 214230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214230 Ave neighs/atom = 107.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.966355613376, Press = 1.571070766383 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8392.3755 -8392.3755 -8478.351 -8478.351 332.73385 332.73385 23532.022 23532.022 -466.84574 -466.84574 83000 -8393.1261 -8393.1261 -8477.1485 -8477.1485 325.17542 325.17542 23478.897 23478.897 3849.4643 3849.4643 Loop time of 47.5753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.816 ns/day, 13.215 hours/ns, 21.019 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.31 | 47.31 | 47.31 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064685 | 0.064685 | 0.064685 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18909 | 0.18909 | 0.18909 | 0.0 | 0.40 Other | | 0.01127 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107312 ave 107312 max 107312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214624 ave 214624 max 214624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214624 Ave neighs/atom = 107.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.980133813313, Press = 1.62392677176423 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8393.1261 -8393.1261 -8477.1485 -8477.1485 325.17542 325.17542 23478.897 23478.897 3849.4643 3849.4643 84000 -8388.4818 -8388.4818 -8478.3089 -8478.3089 347.64004 347.64004 23481.837 23481.837 3445.2089 3445.2089 Loop time of 42.3822 on 1 procs for 1000 steps with 2000 atoms Performance: 2.039 ns/day, 11.773 hours/ns, 23.595 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.215 | 42.215 | 42.215 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024723 | 0.024723 | 0.024723 | 0.0 | 0.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.131 | 0.131 | 0.131 | 0.0 | 0.31 Other | | 0.01136 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107653 ave 107653 max 107653 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215306 ave 215306 max 215306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215306 Ave neighs/atom = 107.653 Neighbor list builds = 0 Dangerous builds = 0 23524.2066739056 LAMMPS calculation completed