LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.07541 4.07541 4.07541 Created orthogonal box = (0 0 0) to (40.7541 40.7541 40.7541) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000762939 secs Initial system volume: 67688.2839308043 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 = 10.667 ghost atom cutoff = 10.667 binsize = 5.33348, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.667 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11738.331 -11738.331 -11900.202 -11900.202 313.15 313.15 67688.284 67688.284 2554.3036 2554.3036 1000 -11562.758 -11562.758 -11731.164 -11731.164 325.79389 325.79389 68627.683 68627.683 -867.40681 -867.40681 Loop time of 51.306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.252 hours/ns, 19.491 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.736 | 50.736 | 50.736 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12657 | 0.12657 | 0.12657 | 0.0 | 0.25 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.35689 | 0.35689 | 0.35689 | 0.0 | 0.70 Other | | 0.08655 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 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) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11562.758 -11562.758 -11731.164 -11731.164 325.79389 325.79389 68627.683 68627.683 -867.40681 -867.40681 2000 -11578.037 -11578.037 -11742.551 -11742.551 318.26416 318.26416 68548.674 68548.674 -405.89915 -405.89915 Loop time of 50.6904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.081 hours/ns, 19.728 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.125 | 50.125 | 50.125 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.30 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.37849 | 0.37849 | 0.37849 | 0.0 | 0.75 Other | | 0.03554 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27579e+06 ave 1.27579e+06 max 1.27579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275794 Ave neighs/atom = 318.471 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) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11619.269 -11619.269 -11762.924 -11762.924 277.91031 277.91031 68432.533 68432.533 -166.96907 -166.96907 3000 -11613.665 -11613.665 -11756.612 -11756.612 276.54146 276.54146 68473.677 68473.677 -420.5103 -420.5103 Loop time of 47.7146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.811 ns/day, 13.254 hours/ns, 20.958 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.23 | 47.23 | 47.23 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11769 | 0.11769 | 0.11769 | 0.0 | 0.25 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.32416 | 0.32416 | 0.32416 | 0.0 | 0.68 Other | | 0.04227 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27843e+06 ave 1.27843e+06 max 1.27843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278430 Ave neighs/atom = 319.608 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) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11613.665 -11613.665 -11756.612 -11756.612 276.54146 276.54146 68473.677 68473.677 -420.5103 -420.5103 4000 -11614.687 -11614.687 -11754.162 -11754.162 269.82353 269.82353 68490.846 68490.846 -638.71478 -638.71478 Loop time of 60.5567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.821 hours/ns, 16.513 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.906 | 59.906 | 59.906 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17978 | 0.17978 | 0.17978 | 0.0 | 0.30 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.40515 | 0.40515 | 0.40515 | 0.0 | 0.67 Other | | 0.06561 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27762e+06 ave 1.27762e+06 max 1.27762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277618 Ave neighs/atom = 319.404 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) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11614.687 -11614.687 -11754.162 -11754.162 269.82353 269.82353 68490.846 68490.846 -638.71478 -638.71478 5000 -11617.669 -11617.669 -11757.515 -11757.515 270.5418 270.5418 68431.94 68431.94 80.258547 80.258547 Loop time of 43.6593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.128 hours/ns, 22.905 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.154 | 43.154 | 43.154 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1451 | 0.1451 | 0.1451 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31676 | 0.31676 | 0.31676 | 0.0 | 0.73 Other | | 0.04297 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27744e+06 ave 1.27744e+06 max 1.27744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277436 Ave neighs/atom = 319.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.584496599701, Press = 202.39439719014 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11617.669 -11617.669 -11757.515 -11757.515 270.5418 270.5418 68431.94 68431.94 80.258547 80.258547 6000 -11614.17 -11614.17 -11756.222 -11756.222 274.80919 274.80919 68428.635 68428.635 239.32323 239.32323 Loop time of 42.0081 on 1 procs for 1000 steps with 4000 atoms Performance: 2.057 ns/day, 11.669 hours/ns, 23.805 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.548 | 41.548 | 41.548 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11033 | 0.11033 | 0.11033 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30166 | 0.30166 | 0.30166 | 0.0 | 0.72 Other | | 0.04786 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27772e+06 ave 1.27772e+06 max 1.27772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277724 Ave neighs/atom = 319.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.545325312764, Press = 18.6167592192022 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11614.17 -11614.17 -11756.222 -11756.222 274.80919 274.80919 68428.635 68428.635 239.32323 239.32323 7000 -11616.269 -11616.269 -11757.319 -11757.319 272.87015 272.87015 68381.527 68381.527 859.85327 859.85327 Loop time of 44.0787 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.244 hours/ns, 22.687 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.581 | 43.581 | 43.581 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12752 | 0.12752 | 0.12752 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30931 | 0.30931 | 0.30931 | 0.0 | 0.70 Other | | 0.06083 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2781e+06 ave 1.2781e+06 max 1.2781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278100 Ave neighs/atom = 319.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.025776969922, Press = 4.59045993471442 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11616.269 -11616.269 -11757.319 -11757.319 272.87015 272.87015 68381.527 68381.527 859.85327 859.85327 8000 -11612.102 -11612.102 -11757.23 -11757.23 280.75876 280.75876 68429.8 68429.8 212.2951 212.2951 Loop time of 41.3606 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.489 hours/ns, 24.178 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.882 | 40.882 | 40.882 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11564 | 0.11564 | 0.11564 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.31965 | 0.31965 | 0.31965 | 0.0 | 0.77 Other | | 0.04283 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27805e+06 ave 1.27805e+06 max 1.27805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278046 Ave neighs/atom = 319.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.950189982823, Press = -9.57135821946178 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11612.102 -11612.102 -11757.23 -11757.23 280.75876 280.75876 68429.8 68429.8 212.2951 212.2951 9000 -11619.163 -11619.163 -11756.359 -11756.359 265.41553 265.41553 68510.199 68510.199 -1035.2885 -1035.2885 Loop time of 43.3523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.042 hours/ns, 23.067 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.946 | 42.946 | 42.946 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.25 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.2658 | 0.2658 | 0.2658 | 0.0 | 0.61 Other | | 0.03009 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27787e+06 ave 1.27787e+06 max 1.27787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277874 Ave neighs/atom = 319.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.977266761672, Press = -1.7286815204434 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11619.163 -11619.163 -11756.359 -11756.359 265.41553 265.41553 68510.199 68510.199 -1035.2885 -1035.2885 10000 -11615.755 -11615.755 -11756.973 -11756.973 273.19731 273.19731 68481.621 68481.621 -575.47345 -575.47345 Loop time of 39.844 on 1 procs for 1000 steps with 4000 atoms Performance: 2.168 ns/day, 11.068 hours/ns, 25.098 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.369 | 39.369 | 39.369 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28621 | 0.28621 | 0.28621 | 0.0 | 0.72 Other | | 0.02994 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27774e+06 ave 1.27774e+06 max 1.27774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277736 Ave neighs/atom = 319.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.051924535265, Press = 3.37419053725857 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11615.755 -11615.755 -11756.973 -11756.973 273.19731 273.19731 68481.621 68481.621 -575.47345 -575.47345 11000 -11616.288 -11616.288 -11756.718 -11756.718 271.66977 271.66977 68439.836 68439.836 16.288515 16.288515 Loop time of 48.7334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.773 ns/day, 13.537 hours/ns, 20.520 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.201 | 48.201 | 48.201 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1659 | 0.1659 | 0.1659 | 0.0 | 0.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.32248 | 0.32248 | 0.32248 | 0.0 | 0.66 Other | | 0.04398 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27794e+06 ave 1.27794e+06 max 1.27794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277942 Ave neighs/atom = 319.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203766782992, Press = 3.99352915197383 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11616.288 -11616.288 -11756.718 -11756.718 271.66977 271.66977 68439.836 68439.836 16.288515 16.288515 12000 -11614.548 -11614.548 -11754.755 -11754.755 271.23884 271.23884 68420.819 68420.819 418.62203 418.62203 Loop time of 41.0243 on 1 procs for 1000 steps with 4000 atoms Performance: 2.106 ns/day, 11.396 hours/ns, 24.376 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.564 | 40.564 | 40.564 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2353 | 0.2353 | 0.2353 | 0.0 | 0.51 Other | | 0.02966 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27554e+06 ave 1.27554e+06 max 1.27554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275542 Ave neighs/atom = 318.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.271765069898, Press = -5.77312589366197 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11574.32 -11574.32 -11734.734 -11734.734 310.33075 310.33075 68438.991 68438.991 1607.1362 1607.1362 13000 -11576.922 -11576.922 -11736.282 -11736.282 308.29249 308.29249 68575.753 68575.753 -505.5246 -505.5246 Loop time of 41.7788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.068 ns/day, 11.605 hours/ns, 23.936 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.346 | 41.346 | 41.346 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.27 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.2904 | 0.2904 | 0.2904 | 0.0 | 0.70 Other | | 0.02985 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27656e+06 ave 1.27656e+06 max 1.27656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276564 Ave neighs/atom = 319.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383407591327, Press = -1.57590028552131 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11576.922 -11576.922 -11736.282 -11736.282 308.29249 308.29249 68575.753 68575.753 -505.5246 -505.5246 14000 -11575.611 -11575.611 -11735.569 -11735.569 309.44856 309.44856 68544.3 68544.3 -26.692865 -26.692865 Loop time of 45.1685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.913 ns/day, 12.547 hours/ns, 22.139 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.635 | 44.635 | 44.635 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15628 | 0.15628 | 0.15628 | 0.0 | 0.35 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.33449 | 0.33449 | 0.33449 | 0.0 | 0.74 Other | | 0.04281 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27649e+06 ave 1.27649e+06 max 1.27649e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276490 Ave neighs/atom = 319.123 Neighbor list builds = 0 Dangerous builds 0 flag: Temp = 253.220195453406, Press = 0.411434326385023 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11633.632 -11633.632 -11765.064 -11765.064 254.26531 254.26531 68439.622 68439.622 -582.26976 -582.26976 15000 -11636.137 -11636.137 -11767.402 -11767.402 253.94075 253.94075 68426.862 68426.862 -542.53987 -542.53987 Loop time of 57.3068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.508 ns/day, 15.919 hours/ns, 17.450 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.654 | 56.654 | 56.654 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15837 | 0.15837 | 0.15837 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.43929 | 0.43929 | 0.43929 | 0.0 | 0.77 Other | | 0.05493 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27837e+06 ave 1.27837e+06 max 1.27837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278372 Ave neighs/atom = 319.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.421720336575, Press = -0.337160570896406 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11636.137 -11636.137 -11767.402 -11767.402 253.94075 253.94075 68426.862 68426.862 -542.53987 -542.53987 16000 -11638.364 -11638.364 -11769.211 -11769.211 253.13266 253.13266 68445.656 68445.656 -912.69967 -912.69967 Loop time of 47.7843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.808 ns/day, 13.273 hours/ns, 20.927 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.253 | 47.253 | 47.253 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.38866 | 0.38866 | 0.38866 | 0.0 | 0.81 Other | | 0.02974 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27838e+06 ave 1.27838e+06 max 1.27838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278376 Ave neighs/atom = 319.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.284967759129, Press = -0.384207114011589 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11638.364 -11638.364 -11769.211 -11769.211 253.13266 253.13266 68445.656 68445.656 -912.69967 -912.69967 17000 -11632.21 -11632.21 -11763.85 -11763.85 254.66784 254.66784 68483.174 68483.174 -1146.2423 -1146.2423 Loop time of 39.7371 on 1 procs for 1000 steps with 4000 atoms Performance: 2.174 ns/day, 11.038 hours/ns, 25.165 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.239 | 39.239 | 39.239 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 0.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33628 | 0.33628 | 0.33628 | 0.0 | 0.85 Other | | 0.04248 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27878e+06 ave 1.27878e+06 max 1.27878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278776 Ave neighs/atom = 319.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388410986099, Press = -2.35042832818414 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11632.21 -11632.21 -11763.85 -11763.85 254.66784 254.66784 68483.174 68483.174 -1146.2423 -1146.2423 18000 -11638.891 -11638.891 -11767.695 -11767.695 249.18056 249.18056 68434.92 68434.92 -680.97193 -680.97193 Loop time of 41.7011 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.223 | 41.223 | 41.223 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10634 | 0.10634 | 0.10634 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32307 | 0.32307 | 0.32307 | 0.0 | 0.77 Other | | 0.04828 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27825e+06 ave 1.27825e+06 max 1.27825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278252 Ave neighs/atom = 319.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448952167036, Press = -1.72747296939175 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11638.891 -11638.891 -11767.695 -11767.695 249.18056 249.18056 68434.92 68434.92 -680.97193 -680.97193 19000 -11636.278 -11636.278 -11767.714 -11767.714 254.27245 254.27245 68411.892 68411.892 -326.45942 -326.45942 Loop time of 44.8428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.456 hours/ns, 22.300 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.29 | 44.29 | 44.29 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10469 | 0.10469 | 0.10469 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.40038 | 0.40038 | 0.40038 | 0.0 | 0.89 Other | | 0.04771 | | | 0.11 Nlocal: 4000 ave 400min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27812e+06 ave 1.27812e+06 max 1.27812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278118 Ave neighs/atom = 319.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.625708549097, Press = -0.637154565756463 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11618.566 -11618.566 -11757.875 -11757.875 269.50186 269.50186 68339.36 68339.36 1389.1528 1389.1528 20000 -11611.204 -11611.204 -11755.106 -11755.106 278.38782 278.38782 68477.178 68477.178 -369.33224 -369.33224 Loop time of 43.5899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.108 hours/ns, 22.941 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.067 | 43.067 | 43.067 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10707 | 0.10707 | 0.10707 | 0.0 | 0.25 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.38534 | 0.38534 | 0.38534 | 0.0 | 0.88 Other | | 0.03022 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27832e+06 ave 1.27832e+06 max 1.27832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278324 Ave neighs/atom = 319.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.666084881643, Press = -0.915355304354791 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11611.204 -11611.204 -11755.106 -11755.106 278.38782 278.38782 68477.178 68477.178 -369.33224 -369.33224 21000 -11618.648 -11618.648 -11758.451 -11758.451 270.45841 270.45841 68480.791 68480.791 -674.07771 -674.07771 Loop time of 56.793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.521 ns/day, 15.776 hours/ns, 17.608 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.135 | 56.135 | 56.135 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19307 | 0.19307 | 0.19307 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38691 | 0.38691 | 0.38691 | 0.0 | 0.68 Other | | 0.07795 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2773e+06 ave 1.2773e+06 max 1.2773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277302 Ave neighs/atom = 319.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.665604855844, Press = 0.561985094999457 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11618.648 -11618.648 -11758.451 -11758.451 270.45841 270.45841 68480.791 68480.791 -674.07771 -674.07771 22000 -11614.046 -11614.046 -11758.877 -11758.877 280.18689 280.18689 68475.929 68475.929 -558.24801 -558.24801 Loop time of 52.086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.659 ns/day, 14.468 hours/ns, 19.199 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.483 | 51.483 | 51.483 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15567 | 0.15567 | 0.15567 | 0.0 | 0.30 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.39377 | 0.39377 | 0.39377 | 0.0 | 0.76 Other | | 0.05396 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277670 Ave neighs/atom = 319.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.662762536087, Press = 1.28797018307764 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11614.046 -11614.046 -11758.877 -11758.877 280.18689 280.18689 68475.929 68475.929 -558.24801 -558.24801 23000 -11618.287 -11618.287 -11757.995 -11757.995 270.2735 270.2735 68400.181 68400.181 511.41639 511.41639 Loop time of 44.4459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.346 hours/ns, 22.499 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.902 | 43.902 | 43.902 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13161 | 0.13161 | 0.13161 | 0.0 | 0.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35163 | 0.35163 | 0.35163 | 0.0 | 0.79 Other | | 0.06057 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27781e+06 ave 1.27781e+06 max 1.27781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277814 Ave neighs/atom = 319.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.639161783717, Press = 1.69520263932179 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11618.287 -11618.287 -11757.995 -11757.995 270.2735 270.2735 68400.181 68400.181 511.41639 511.41639 24000 -11617.927 -11617.927 -11759.751 -11759.751 274.36851 274.36851 68359.631 68359.631 1036.146 1036.146 Loop time of 40.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.305 hours/ns, 24.570 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.286 | 40.286 | 40.286 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098636 | 0.098636 | 0.098636 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2853 | 0.2853 | 0.2853 | 0.0 | 0.70 Other | | 0.02989 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2782e+06 ave 1.2782e+06 max 1.2782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278196 Ave neighs/atom = 319.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.6241651787, Press = 0.941815387533043 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11617.927 -11617.927 -11759.751 -11759.751 274.36851 274.36851 68359.631 68359.631 1036.146 1036.146 25000 -11613.834 -11613.834 -11758.305 -11758.305 279.49033 279.49033 68395.54 68395.54 656.63317 656.63317 Loop time of 39.0726 on 1 procs for 1000 steps with 4000 atoms Performance: 2.211 ns/day, 10.853 hours/ns, 25.593 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.624 | 38.624 | 38.624 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11896 | 0.11896 | 0.11896 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29953 | 0.29953 | 0.29953 | 0.0 | 0.77 Other | | 0.02971 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27796e+06 ave 1.27796e+06 max 1.27796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277964 Ave neighs/atom = 319.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.522615021881, Press = -0.624702739174487 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11613.834 -11613.834 -11758.305 -11758.305 279.49033 279.49033 68395.54 68395.54 656.63317 656.63317 26000 -11615.049 -11615.049 -11756.291 -11756.291 273.24223 273.24223 68448.434 68448.434 -56.217031 -56.217031 Loop time of 35.3937 on 1 procs for 1000 steps with 4000 atoms Performance: 2.441 ns/day, 9.832 hours/ns, 28.254 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.996 | 34.996 | 34.996 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092517 | 0.092517 | 0.092517 | 0.0 | 0.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27525 | 0.27525 | 0.27525 | 0.0 | 0.78 Other | | 0.02968 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27801e+06 ave 1.27801e+06 max 1.27801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278006 Ave neighs/atom = 319.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491677132087, Press = -0.599096581311021 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11615.049 -11615.049 -11756.291 -11756.291 273.24223 273.24223 68448.434 68448.434 -56.217031 -56.217031 27000 -11616.987 -11616.987 -11758.799 -11758.799 274.34481 274.34481 68497.464 68497.464 -877.63446 -877.63446 Loop time of 35.6263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.425 ns/day, 9.896 hours/ns, 28.069 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.261 | 35.261 | 35.261 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091626 | 0.091626 | 0.091626 | 0.0 | 0.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2446 | 0.2446 | 0.2446 | 0.0 | 0.69 Other | | 0.02919 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27804e+06 ave 1.27804e+06 max 1.27804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278040 Ave neighs/atom = 319.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.515945308219, Press = 0.108616686879377 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11616.987 -11616.987 -11758.799 -11758.799 274.34481 274.34481 68497.464 68497.464 -877.63446 -877.63446 28000 -11616.423 -11616.423 -11757.397 -11757.397 272.72479 272.72479 68507.878 68507.878 -1000.2409 -1000.2409 Loop time of 33.7273 on 1 procs for 1000 steps with 4000 atoms Performance: 2.562 ns/day, 9.369 hours/ns, 29.650 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.347 | 33.347 | 33.347 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10578 | 0.10578 | 0.10578 | 0.0 | 0.31 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24476 | 0.24476 | 0.24476 | 0.0 | 0.73 Other | | 0.02987 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277668 Ave neighs/atom = 319.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.511462349621, Press = 1.4266937677421 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11616.423 -11616.423 -11757.397 -11757.397 272.72479 272.72479 68507.878 68507.878 -1000.2409 -1000.2409 29000 -11620.15 -11620.15 -11762.031 -11762.031 274.47755 274.47755 68381.28 68381.28 622.61944 622.61944 Loop time of 34.0357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.539 ns/day, 9.454 hours/ns, 29.381 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.635 | 33.635 | 33.635 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09383 | 0.09383 | 0.09383 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2769 | 0.2769 | 0.2769 | 0.0 | 0.81 Other | | 0.02973 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27759e+06 ave 1.27759e+06 max 1.27759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277586 Ave neighs/atom = 319.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39761630009, Press = 2.44506214562261 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11620.15 -11620.15 -11762.031 -11762.031 274.47755 274.47755 68381.28 68381.28 622.61944 622.61944 30000 -11613.962 -11613.962 -11755.388 -11755.388 273.59929 273.59929 68412.123 68412.123 522.40366 522.40366 Loop time of 32.8083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.113 hours/ns, 30.480 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.447 | 32.447 | 32.447 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093694 | 0.093694 | 0.093694 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23783 | 0.23783 | 0.23783 | 0.0 | 0.72 Other | | 0.0301 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27848e+06 ave 1.27848e+06 max 1.27848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278478 Ave neighs/atom = 319.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361341756113, Press = 0.602632638261127 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11613.962 -11613.962 -11755.388 -11755.388 273.59929 273.59929 68412.123 68412.123 522.40366 522.40366 31000 -11621.509 -11621.509 -11760.402 -11760.402 268.69786 268.69786 68398.329 68398.329 385.76969 385.76969 Loop time of 32.3758 on 1 procs for 1000 steps with 4000 atoms Performance: 2.669 ns/day, 8.993 hours/ns, 30.887 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.005 | 32.005 | 32.005 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093548 | 0.093548 | 0.093548 | 0.0 | 0.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23489 | 0.23489 | 0.23489 | 0.0 | 0.73 Other | | 0.04265 | | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27726e+06 ave 1.27726e+06 max 1.27726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277260 Ave neighs/atom = 319.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83297536648, Press = 0.21615345382324 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11592.961 -11592.961 -11745.498 -11745.498 295.09309 295.09309 68475.027 68475.027 322.9968 322.9968 32000 -11598.309 -11598.309 -11748.925 -11748.925 291.37773 291.37773 68472.806 68472.806 152.10357 152.10357 Loop time of 33.1326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.608 ns/day, 9.203 hours/ns, 30.182 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.775 | 32.775 | 32.775 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093286 | 0.093286 | 0.093286 | 0.0 | 0.28 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23472 | 0.23472 | 0.23472 | 0.0 | 0.71 Other | | 0.0296 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27721e+06 ave 1.27721e+06 max 1.27721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277206 Ave neighs/atom = 319.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775537657934, Press = -1.22976465980888 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11598.309 -11598.309 -11748.925 -11748.925 291.37773 291.37773 68472.806 68472.806 152.10357 152.10357 33000 -11592.64 -11592.64 -11744.24 -11744.24 293.28147 293.28147 68605.809 68605.809 -1529.0694 -1529.0694 Loop time of 31.5614 on 1 procs for 1000 steps with 4000 atoms Performance: 2.738 ns/day, 8.767 hours/ns, 31.684 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.209 | 31.209 | 31.209 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092103 | 0.092103 | 0.092103 | 0.0 | 0.29 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23118 | 0.23118 | 0.23118 | 0.0 | 0.73 Other | | 0.0294 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27733e+06 ave 1.27733e+06 max 1.27733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277326 Ave neighs/atom = 319.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.747830553134, Press = 0.390730507355454 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11592.64 -11592.64 -11744.24 -11744.24 293.28147 293.28147 68605.809 68605.809 -1529.0694 -1529.0694 34000 -11587.647 -11587.647 -11744.941 -11744.941 304.29614 304.29614 68355.472 68355.472 2147.0674 2147.0674 Loop time of 31.0609 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.628 hours/ns, 32.195 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.711 | 30.711 | 30.711 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091404 | 0.091404 | 0.091404 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22921 | 0.22921 | 0.22921 | 0.0 | 0.74 Other | | 0.02928 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27628e+06 ave 1.27628e+06 max 1.27628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276278 Ave neighs/atom = 319.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782029586304, Press = 0.644496508942077 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11587.647 -11587.647 -11744.941 -11744.941 304.29614 304.29614 68355.472 68355.472 2147.0674 2147.0674 35000 -11597.582 -11597.582 -11747.551 -11747.551 290.12648 290.12648 68523.29 68523.29 -527.32431 -527.32431 Loop time of 31.635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.787 hours/ns, 31.611 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.278 | 31.278 | 31.278 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092797 | 0.092797 | 0.092797 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23475 | 0.23475 | 0.23475 | 0.0 | 0.74 Other | | 0.02978 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27716e+06 ave 1.27716e+06 max 1.27716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277158 Ave neighs/atom = 319.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.854155339031, Press = -0.82046813260325 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11597.582 -11597.582 -11747.551 -11747.551 290.12648 290.12648 68523.29 68523.29 -527.32431 -527.32431 36000 -11590.981 -11590.981 -11744.22 -11744.22 296.45179 296.45179 68517.757 68517.757 -211.38437 -211.38437 Loop time of 31.4675 on 1 procs for 1000 steps with 4000 atoms Performance: 2.746 ns/day, 8.741 hours/ns, 31.779 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.109 | 31.109 | 31.109 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092721 | 0.092721 | 0.092721 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23586 | 0.23586 | 0.23586 | 0.0 | 0.75 Other | | 0.02949 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27713e+06 ave 1.27713e+06 max 1.27713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277132 Ave neighs/atom = 319.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877267431307, Press = 0.474156484958164 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11590.981 -11590.981 -11744.22 -11744.22 296.45179 296.45179 68517.757 68517.757 -211.38437 -211.38437 37000 -11597.301 -11597.301 -11748.073 -11748.073 291.67862 291.67862 68427.138 68427.138 829.56075 829.56075 Loop time of 30.8339 on 1 procs for 1000 steps with 4000 atoms Performance: 2.802 ns/day, 8.565 hours/ns, 32.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.482 | 30.482 | 30.482 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091402 | 0.091402 | 0.091402 | 0.0 | 0.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23112 | 0.23112 | 0.23112 | 0.0 | 0.75 Other | | 0.02966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27689e+06 ave 1.27689e+06 max 1.27689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276892 Ave neighs/atom = 319.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872513277736, Press = -0.0129816372030812 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11597.301 -11597.301 -11748.073 -11748.073 291.67862 291.67862 68427.138 68427.138 829.56075 829.56075 38000 -11594.354 -11594.354 -11746.748 -11746.748 294.81648 294.81648 68576.224 68576.224 -1219.0777 -1219.0777 Loop time of 31.4819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.744 ns/day, 8.745 hours/ns, 31.764 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.126 | 31.126 | 31.126 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092553 | 0.092553 | 0.092553 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23351 | 0.23351 | 0.23351 | 0.0 | 0.74 Other | | 0.02993 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27731e+06 ave 1.27731e+06 max 1.27731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277312 Ave neighs/atom = 319.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878556071806, Press = -0.83418617496053 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11594.354 -11594.354 -11746.748 -11746.748 294.81648 294.81648 68576.224 68576.224 -1219.0777 -1219.0777 39000 -11596.796 -11596.796 -11747.044 -11747.044 290.66491 290.66491 68460.239 68460.239 418.70682 418.70682 Loop time of 31.0531 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.626 hours/ns, 32.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.692 | 30.692 | 30.692 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091614 | 0.091614 | 0.091614 | 0.0 | 0.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23993 | 0.23993 | 0.23993 | 0.0 | 0.77 Other | | 0.02955 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27649e+06 ave 1.27649e+06 max 1.27649e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276492 Ave neighs/atom = 319.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869691387742, Press = 1.21429912623952 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11596.796 -11596.796 -11747.044 -11747.044 290.66491 290.66491 68460.239 68460.239 418.70682 418.70682 40000 -11598.039 -11598.039 -11745.805 -11745.805 285.86202 285.86202 68436.423 68436.423 777.7494 777.7494 Loop time of 30.7149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.813 ns/day, 8.532 hours/ns, 32.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.365 | 30.365 | 30.365 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091684 | 0.091684 | 0.091684 | 0.0 | 0.30 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.22914 | 0.22914 | 0.22914 | 0.0 | 0.75 Other | | 0.02905 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27679e+06 ave 1.27679e+06 max 1.27679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276790 Ave neighs/atom = 319.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.804450334388, Press = -0.62193952168258 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11598.039 -11598.039 -11745.805 -11745.805 285.86202 285.86202 68436.423 68436.423 777.7494 777.7494 41000 -11592.678 -11592.678 -11747.62 -11747.62 299.74548 299.74548 68563.556 68563.556 -1052.8678 -1052.8678 Loop time of 31.8667 on 1 procs for 1000 steps with 4000 atoms Performance: 2.711 ns/day, 8.852 hours/ns, 31.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.506 | 31.506 | 31.506 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093757 | 0.093757 | 0.093757 | 0.0 | 0.29 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.2364 | 0.2364 | 0.2364 | 0.0 | 0.74 Other | | 0.03004 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27696e+06 ave 1.27696e+06 max 1.27696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276962 Ave neighs/atom = 319.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.789355369146, Press = -0.345275882975985 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11592.678 -11592.678 -11747.62 -11747.62 299.74548 299.74548 68563.556 68563.556 -1052.8678 -1052.8678 42000 -11593.962 -11593.962 -11747.566 -11747.566 297.15749 297.15749 68439.706 68439.706 715.41826 715.41826 Loop time of 30.9392 on 1 procs for 1000 steps with 4000 atoms Performance: 2.793 ns/day, 8.594 hours/ns, 32.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.588 | 30.588 | 30.588 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091636 | 0.091636 | 0.091636 | 0.0 | 0.30 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23058 | 0.23058 | 0.23058 | 0.0 | 0.75 Other | | 0.0293 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27639e+06 ave 1.27639e+06 max 1.27639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276392 Ave neighs/atom = 319.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.777050355165, Press = 0.356083459304265 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11593.962 -11593.962 -11747.566 -11747.566 297.15749 297.15749 68439.706 68439.706 715.41826 715.41826 43000 -11596.212 -11596.212 -11744.389 -11744.389 286.65737 286.65737 68486.476 68486.476 141.41905 141.41905 Loop time of 30.9771 on 1 procs for 1000 steps with 4000 atoms Performance: 2.789 ns/day, 8.605 hours/ns, 32.282 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.625 | 30.625 | 30.625 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091508 | 0.091508 | 0.091508 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23086 | 0.23086 | 0.23086 | 0.0 | 0.75 Other | | 0.02951 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27722e+06 ave 1.27722e+06 max 1.27722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277224 Ave neighs/atom = 319.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810498327014, Press = -0.869578084093842 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11596.212 -11596.212 -11744.389 -11744.389 286.65737 286.65737 68486.476 68486.476 141.41905 141.41905 44000 -11589.247 -11589.247 -11743.09 -11743.09 297.61887 297.61887 68535.665 68535.665 -390.76567 -390.76567 Loop time of 31.6707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.313 | 31.313 | 31.313 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093366 | 0.093366 | 0.093366 | 0.0 | 0.29 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23471 | 0.23471 | 0.23471 | 0.0 | 0.74 Other | | 0.03001 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2772e+06 ave 1.2772e+06 max 1.2772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277200 Ave neighs/atom = 319.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855982413083, Press = 0.3810048183055 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11589.247 -11589.247 -11743.09 -11743.09 297.61887 297.61887 68535.665 68535.665 -390.76567 -390.76567 45000 -11596.346 -11596.346 -11746.371 -11746.371 290.23184 290.23184 68461.4 68461.4 443.72753 443.72753 Loop time of 31.2111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.768 ns/day, 8.670 hours/ns, 32.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.858 | 30.858 | 30.858 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09169 | 0.09169 | 0.09169 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.23181 | 0.23181 | 0.23181 | 0.0 | 0.74 Other | | 0.02944 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27699e+06 ave 1.27699e+06 max 1.27699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276992 Ave neighs/atom = 319.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899885966372, Press = -0.207911952639789 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11596.346 -11596.346 -11746.371 -11746.371 290.23184 290.23184 68461.4 68461.4 443.72753 443.72753 46000 -11592.727 -11592.727 -11744.233 -11744.233 293.09868 293.09868 68542.723 68542.723 -610.63127 -610.63127 Loop time of 31.5302 on 1 procs for 1000 steps with 4000 atoms Performance: 2.740 ns/day, 8.758 hours/ns, 31.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.173 | 31.173 | 31.173 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094425 | 0.094425 | 0.094425 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23338 | 0.23338 | 0.23338 | 0.0 | 0.74 Other | | 0.02968 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27713e+06 ave 1.27713e+06 max 1.27713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277126 Ave neighs/atom = 319.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914921285468, Press = -0.0952084680271291 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11592.727 -11592.727 -11744.233 -11744.233 293.09868 293.09868 68542.723 68542.723 -610.63127 -610.63127 47000 -11598.173 -11598.173 -11747.287 -11747.287 288.47194 288.47194 68452.576 68452.576 499.96114 499.96114 Loop time of 31.4832 on 1 procs for 1000 steps with 4000 atoms Performance: 2.744 ns/day, 8.745 hours/ns, 31.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.129 | 31.129 | 31.129 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092408 | 0.092408 | 0.092408 | 0.0 | 0.29 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.23263 | 0.23263 | 0.23263 | 0.0 | 0.74 Other | | 0.02959 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27664e+06 ave 1.27664e+06 max 1.27664e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276640 Ave neighs/atom = 319.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907070916609, Press = 0.103763258354789 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11598.173 -11598.173 -11747.287 -11747.287 288.47194 288.47194 68452.576 68452.576 499.96114 499.96114 48000 -11593.303 -11593.303 -11744.673 -11744.673 292.83467 292.83467 68476.003 68476.003 331.5162 331.5162 Loop time of 31.4075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.751 ns/day, 8.724 hours/ns, 31.840 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.051 | 31.051 | 31.051 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092668 | 0.092668 | 0.092668 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23371 | 0.23371 | 0.23371 | 0.0 | 0.74 Other | | 0.02992 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27723e+06 ave 1.27723e+06 max 1.27723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277234 Ave neighs/atom = 319.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887374320287, Press = -0.654949286783138 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11593.303 -11593.303 -11744.673 -11744.673 292.83467 292.83467 68476.003 68476.003 331.5162 331.5162 49000 -11592.844 -11592.844 -11746.051 -11746.051 296.3893 296.3893 68609.204 68609.204 -1644.8699 -1644.8699 Loop time of 31.3254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.758 ns/day, 8.701 hours/ns, 31.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.971 | 30.971 | 30.971 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092258 | 0.092258 | 0.092258 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23205 | 0.23205 | 0.23205 | 0.0 | 0.74 Other | | 0.02964 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27708e+06 ave 1.27708e+06 max 1.27708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277080 Ave neighs/atom = 319.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863348517528, Press = 0.635246242117297 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11592.844 -11592.844 -11746.051 -11746.051 296.3893 296.3893 68609.204 68609.204 -1644.8699 -1644.8699 50000 -11593.79 -11593.79 -11744.455 -11744.455 291.47181 291.47181 68398.424 68398.424 1455.493 1455.493 Loop time of 31.6557 on 1 procs for 1000 steps with 4000 atoms Performance: 2.729 ns/day, 8.793 hours/ns, 31.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.294 | 31.294 | 31.294 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093077 | 0.093077 | 0.093077 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23831 | 0.23831 | 0.23831 | 0.0 | 0.75 Other | | 0.02994 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27675e+06 ave 1.27675e+06 max 1.27675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276754 Ave neighs/atom = 319.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.867048564979, Press = 0.18922088875458 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11593.79 -11593.79 -11744.455 -11744.455 291.47181 291.47181 68398.424 68398.424 1455.493 1455.493 51000 -11597.879 -11597.879 -11746.818 -11746.818 288.13297 288.13297 68529.537 68529.537 -584.15903 -584.15903 Loop time of 31.3491 on 1 procs for 1000 steps with 4000 atoms Performance: 2.756 ns/day, 8.708 hours/ns, 31.899 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.994 | 30.994 | 30.994 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092689 | 0.092689 | 0.092689 | 0.0 | 0.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23336 | 0.23336 | 0.23336 | 0.0 | 0.74 Other | | 0.02938 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27745e+06 ave 1.27745e+06 max 1.27745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277448 Ave neighs/atom = 319.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863640568345, Press = -0.632958802040537 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11597.879 -11597.879 -11746.818 -11746.818 288.13297 288.13297 68529.537 68529.537 -584.15903 -584.15903 52000 -11588.561 -11588.561 -11742.666 -11742.666 298.12704 298.12704 68485.66 68485.66 349.18504 349.18504 Loop time of 31.328 on 1 procs for 1000 steps with 4000 atoms Performance: 2.758 ns/day, 8.702 hours/ns, 31.920 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.972 | 30.972 | 30.972 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09302 | 0.09302 | 0.09302 | 0.0 | 0.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23362 | 0.23362 | 0.23362 | 0.0 | 0.75 Other | | 0.02967 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27716e+06 ave 1.27716e+06 max 1.27716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277164 Ave neighs/atom = 319.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904421713261, Press = 0.240306262738258 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11588.561 -11588.561 -11742.666 -11742.666 298.12704 298.12704 68485.66 68485.66 349.18504 349.18504 53000 -11598.527 -11598.527 -11748.116 -11748.116 289.38884 289.38884 68455.24 68455.24 424.24724 424.24724 Loop time of 31.144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.774 ns/day, 8.651 hours/ns, 32.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.79 | 30.79 | 30.79 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092182 | 0.092182 | 0.092182 | 0.0 | 0.30 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.23212 | 0.23212 | 0.23212 | 0.0 | 0.75 Other | | 0.02966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27699e+06 ave 1.27699e+06 max 1.27699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276992 Ave neighs/atom = 319.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915546191625, Press = -0.529166724254849 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11598.527 -11598.527 -11748.116 -11748.116 289.38884 289.38884 68455.24 68455.24 424.24724 424.24724 54000 -11592.503 -11592.503 -11745.774 -11745.774 296.5126 296.5126 68588.106 68588.106 -1334.0427 -1334.0427 Loop time of 31.8378 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.844 hours/ns, 31.409 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.479 | 31.479 | 31.479 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093562 | 0.093562 | 0.093562 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23472 | 0.23472 | 0.23472 | 0.0 | 0.74 Other | | 0.03002 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27728e+06 ave 1.27728e+06 max 1.27728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277280 Ave neighs/atom = 319.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916695563997, Press = -0.0911971441800148 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11592.503 -11592.503 -11745.774 -11745.774 296.5126 296.5126 68588.106 68588.106 -1334.0427 -1334.0427 55000 -11596.94 -11596.94 -11754.607 -11754.607 305.01727 305.01727 68428.796 68428.796 560.46687 560.46687 Loop time of 31.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.781 ns/day, 8.629 hours/ns, 32.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.708 | 30.708 | 30.708 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092839 | 0.092839 | 0.092839 | 0.0 | 0.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23254 | 0.23254 | 0.23254 | 0.0 | 0.75 Other | | 0.02914 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27692e+06 ave 1.27692e+06 max 1.27692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276916 Ave neighs/atom = 319.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916818111334, Press = 0.311955851537278 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11596.94 -11596.94 -11754.607 -11754.607 305.01727 305.01727 68428.796 68428.796 560.46687 560.46687 56000 -11596.397 -11596.397 -11746.548 -11746.548 290.47586 290.47586 68489.979 68489.979 15.160024 15.160024 Loop time of 31.7257 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.813 hours/ns, 31.520 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.368 | 31.368 | 31.368 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092978 | 0.092978 | 0.092978 | 0.0 | 0.29 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23519 | 0.23519 | 0.23519 | 0.0 | 0.74 Other | | 0.02979 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27779e+06 ave 1.27779e+06 max 1.27779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277794 Ave neighs/atom = 319.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942937699992, Press = -0.337859547271423 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11596.397 -11596.397 -11746.548 -11746.548 290.47586 290.47586 68489.979 68489.979 15.160024 15.160024 57000 -11593.007 -11593.007 -11748.454 -11748.454 300.72203 300.72203 68528.684 68528.684 -555.27469 -555.27469 Loop time of 31.4547 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.737 hours/ns, 31.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.098 | 31.098 | 31.098 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09266 | 0.09266 | 0.09266 | 0.0 | 0.29 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.23409 | 0.23409 | 0.23409 | 0.0 | 0.74 Other | | 0.02976 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27749e+06 ave 1.27749e+06 max 1.27749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277486 Ave neighs/atom = 319.372 Neighbor list builds = 0 Dangerous builds = 0 68493.078653028 LAMMPS calculation completed