LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000520945 secs Initial system volume: 47241.6366698609 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13925.88 -13925.88 -14077.412 -14077.412 293.15 293.15 47241.637 47241.637 3427.3248 3427.3248 1000 -13765.834 -13765.834 -13924.632 -13924.632 307.20593 307.20593 48207.26 48207.26 825.44214 825.44214 Loop time of 18.1813 on 1 procs for 1000 steps with 4000 atoms Performance: 4.752 ns/day, 5.050 hours/ns, 55.002 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.656 | 17.656 | 17.656 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13854 | 0.13854 | 0.13854 | 0.0 | 0.76 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36772 | 0.36772 | 0.36772 | 0.0 | 2.02 Other | | 0.01947 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13765.834 -13765.834 -13924.632 -13924.632 307.20593 307.20593 48207.26 48207.26 825.44214 825.44214 2000 -13778.019 -13778.019 -13926.831 -13926.831 287.88767 287.88767 48127.973 48127.973 2713.232 2713.232 Loop time of 17.6747 on 1 procs for 1000 steps with 4000 atoms Performance: 4.888 ns/day, 4.910 hours/ns, 56.578 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.21 | 17.21 | 17.21 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038877 | 0.038877 | 0.038877 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32995 | 0.32995 | 0.32995 | 0.0 | 1.87 Other | | 0.09537 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 340368 ave 340368 max 340368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340368 Ave neighs/atom = 85.092 Neighbor list builds = 0 Dangerouus 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13737.09 -13737.09 -13905.362 -13905.362 325.53368 325.53368 48300.137 48300.137 1085.3925 1085.3925 3000 -13733.023 -13733.023 -13904.223 -13904.223 331.19717 331.19717 48319.563 48319.563 930.16373 930.16373 Loop time of 17.5966 on 1 procs for 1000 steps with 4000 atoms Performance: 4.910 ns/day, 4.888 hours/ns, 56.829 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.89 | 16.89 | 16.89 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15911 | 0.15911 | 0.15911 | 0.0 | 0.90 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.48737 | 0.48737 | 0.48737 | 0.0 | 2.77 Other | | 0.05958 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339552 ave 339552 max 339552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339552 Ave neighs/atom = 84.888 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13733.023 -13733.023 -13904.223 -13904.223 331.19717 331.19717 48319.563 48319.563 930.16373 930.16373 4000 -13735.124 -13735.124 -13908.914 -13908.914 336.20827 336.20827 48327.653 48327.653 -137.14912 -137.14912 Loop time of 17.9982 on 1 procs for 1000 steps with 4000 atoms Performance: 4.800 ns/day, 5.000 hours/ns, 55.561 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.324 | 17.324 | 17.324 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11818 | 0.11818 | 0.11818 | 0.0 | 0.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.53647 | 0.53647 | 0.53647 | 0.0 | 2.98 Other | | 0.0193 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339550 ave 339550 max 339550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339550 Ave neighs/atom = 84.8875 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13735.124 -13735.124 -13908.914 -13908.914 336.20827 336.20827 48327.653 48327.653 -137.14912 -137.14912 5000 -13734.375 -13734.375 -13905.535 -13905.535 331.12118 331.12118 48321.579 48321.579 612.044 612.044 Loop time of 17.5486 on 1 procs for 1000 steps with 4000 atoms Performance: 4.923 ns/day, 4.875 hours/ns, 56.985 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timireakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.33 | 16.33 | 16.33 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10821 | 0.10821 | 0.10821 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39597 | 0.39597 | 0.39597 | 0.0 | 2.34 Other | | 0.07943 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 340128 ave 340128 max 340128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340128 Ave neighs/atom = 85.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.474714186314, Press = 233.929625788268 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13755.841 -13755.841 -13915.156 -13915.156 308.20659 308.20659 48293.371 48293.371 -325.35389 -325.35389 6000 -13753.295 -13753.295 -13914.78 -13914.78 312.4035 312.4035 48243.739 48243.739 1416.2332 1416.2332 Loop time of 17.5925 on 1 procs for 1000 steps with 4000 atoms Performance: 4.911 ns/day, 4.887 hours/ns, 56.842 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.869 | 16.869 | 16.869 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11944 | 0.11944 | 0.11944 | 0.0 | 0.68 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.54367 | 0.54367 | 0.54367 | 0.0 | 3.09 Other | | 0.06039 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339814 ave 339814 max 339814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339814 Ave neighs/atom = 84.9535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.788853463748, Press = 44.3679079867163 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13753.295 -13753.295 -13914.78 -13914.78 312.4035 312.4035 48243.739 48243.739 1416.2332 1416.2332 7000 -13756.583 -13756.583 -13920.464 -13920.464 317.03766 317.03766 48237.644 48237.644 677.94627 677.94627 Loop time of 17.4004 on 1 procs for 1000 steps with 4000 atoms Performance: 4.965 ns/day, 4.833 hours/ns, 57.470 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.921 | 16.921 | 16.921 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078327 | 0.078327 | 0.078327 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34116 | 0.34116 | 0.34116 | 0.0 | 1.96 Other | | 0.0602 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 340004 ave 340004 max 340004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340004 Ave neighs/atom = 85.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.175825945039, Press = -11.7764445268217 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13756.583 -13756.583 -13920.464 -13920.464 317.03766 317.03766 48237.644 48237.644 677.94627 677.94627 8000 -13753.82 -13753.82 -13916.908 -13916.908 315.50413 315.50413 48328.118 48328.118 -1824.8326 -1824.8326 Loop time of 15.7781 on 1 procs for 1000 steps with 4000 atoms Performance: 5.476 ns/day, 4.383 hours/ns, 63.379 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.309 | 15.309 | 15.309 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058166 | 0.058166 | 0.058166 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3717 | 0.3717 | 0.3717 | 0.0 | 2.36 Other | | 0.03949 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 340178 ave 340178 max 340178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340178 Ave neighs/atom = 85.0445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.976283613642, Press = -3.37855512618068 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13753.82 -13753.82 -13916.908 -13916.908 315.50413 315.50413 48328.118 48328.118 -1824.8326 -1824.8326 9000 -13756.801 -13756.801 -13916.842 -13916.842 309.60945 309.60945 48217.583 48217.583 1817.0678 1817.0678 Loop time of 16.345 on 1 procs for 1000 steps with 4000 atoms Performance: 5.286 ns/day, 4.540 hours/ns, 61.181 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.733 | 15.733 | 15.733 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13832 | 0.13832 | 0.13832 | 0.0 | 0.85 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41348 | 0.41348 | 0.41348 | 0.0 | 2.53 Other | | 0.05965 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339742 ave 339742 max 339742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339742 Ave neighs/atom = 84.9355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.880387430965, Press = 5.09712380839468 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13756.801 -13756.801 -13916.842 -13916.842 309.60945 309.60945 48217.583 48217.583 1817.0678 1817.0678 10000 -13755.207 -13755.207 -13915.006 -13915.006 309.1406 309.1406 48270.576 48270.576 460.92653 460.92653 Loop time of 16.3637 on 1 procs for 1000 steps with 4000 atoms Performance: 5.280 ns/day, 4.545 hours/ns, 61.111 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.775 | 15.775 | 15.775 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14883 | 0.14883 | 0.14883 | 0.0 | 0.91 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.39996 | 0.39996 | 0.39996 | 0.0 | 2.44 Other | | 0.03992 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 340162 ave 340162 max 340162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340162 Ave neighs/atom = 85.0405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946062912235, Press = -0.84678735796161 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13755.207 -13755.207 -13915.006 -13915.006 309.1406 309.1406 48270.576 48270.576 460.92653 460.92653 11000 -13750.386 -13750.386 -13913.282 -13913.282 315.13337 315.13337 48341.134 48341.134 -1728.9958 -1728.9958 Loop time of 16.4522 on 1 procs for 1000 steps with 4000 atoms Performance: 5.252 ns/day, 4.570 hours/ns, 60.782 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.834 | 15.834 | 15.834 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069501 | 0.069501 | 0.069501 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52976 | 0.52976 | 0.52976 | 0.0 | 3.22 Other | | 0.01931 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339924 ave 339924 max 339924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339924 Ave neighs/atom = 84.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.111122715407, Press = -0.598090540719788 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13750.386 -13750.386 -13913.282 -13913.282 315.13337 315.13337 48341.134 48341.134 -1728.9958 -1728.9958 12000 -13756.656 -13756.656 -13915.734 -13915.734 307.74665 307.74665 48332.27 48332.27 -1882.7251 -1882.7251 Loop time of 16.3979 on 1 procs for 1000 steps with 4000 atoms Performance: 5.269 ns/day, 4.555 hours/ns, 60.983 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.794 | 15.794 | 15.794 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088634 | 0.088634 | 0.088634 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41586 | 0.41586 | 0.41586 | 0.0 | 2.54 Other | | 0.09965 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339862 ave 339862 max 339862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339862 Ave neighs/atom = 84.9655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.353024516082, Press = 10.1099250014926 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13756.656 -13756.656 -13915.734 -13915.734 307.74665 307.74665 48332.27 48332.27 -1882.7251 -1882.7251 13000 -13748.276 -13748.276 -13911.458 -13911.458 315.68803 315.68803 48273.461 48273.461 1201.5524 1201.5524 Loop time of 16.4357 on 1 procs for 1000 steps with 4000 atoms Performance: 5.257 ns/day, 4.565 hours/ns, 60.843 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.962 | 15.962 | 15.962 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078461 | 0.078461 | 0.078461 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33568 | 0.33568 | 0.33568 | 0.0 | 2.04 Other | | 0.05952 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339760 ave 339760 max 339760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339760 Ave neighs/atom = 84.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.468944017651, Press = 6.88105800381982 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13748.276 -13748.276 -13911.458 -13911.458 315.68803 315.68803 48273.461 48273.461 1201.5524 1201.5524 14000 -13755.356 -13755.356 -13915.573 -13915.573 309.94996 309.94996 48254.82 48254.82 950.56611 950.56611 Loop time of 14.7483 on 1 procs for 1000 steps with 4000 atoms Performance: 5.858 ns/day, 4.097 hours/ns, 67.804 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.31 | 14.31 | 14.31 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11822 | 0.11822 | 0.11822 | 0.0 | 0.80 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2408 | 0.2408 | 0.2408 | 0.0 | 1.63 Other | | 0.0795 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339818 ave 339818 max 339818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339818 Ave neighs/atom = 84.9545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.521448281334, Press = 0.209148580458723 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Te v_T_metal Volume v_V_metal Press v_P_metal 14000 -13817.354 -13817.354 -13948.676 -13948.676 254.05006 254.05006 48052.53 48052.53 1333.1601 1333.1601 15000 -13818.276 -13818.276 -13949.16 -13949.16 253.20467 253.20467 48112.187 48112.187 -844.50549 -844.50549 Loop time of 15.919 on 1 procs for 1000 steps with 4000 atoms Performance: 5.427 ns/day, 4.422 hours/ns, 62.818 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 | 15.44 | 15.44 | 15.44 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058215 | 0.058215 | 0.058215 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36139 | 0.36139 | 0.36139 | 0.0 | 2.27 Other | | 0.05955 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341358 ave 341358 max 341358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341358 Ave neighs/atom = 85.3395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.779364049873, Press = -2.13611188968468 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13818.276 -13818.276 -13949.16 -13949.16 253.20467 253.20467 48112.187 48112.187 -844.50549 -844.50549 16000 -13816.298 -13816.298 -13947.197 -13947.197 253.23275 253.23275 48101.67 48101.67 41.248963 41.248963 Loop time of 16.306 on 1 procs for 1000 steps with 4000 atoms Performance: 5.299 ns/day, 4.529 hours/ns, 61.327 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.84 | 15.84 | 15.84 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078877 | 0.078877 | 0.078877 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36734 | 0.36734 | 0.36734 | 0.0 | 2.25 Other | | 0.01982 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341086 ave 341086 max 341086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341086 Ave neighs/atom = 85.2715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.819629776187, Press = -1.28635900907678 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13816.298 -13816.298 -13947.197 -13947.197 253.23275 253.23275 48101.67 48101.67 41.248963 41.248963 17000 -13819.64 -13819.64 -13951.58 -13951.58 255.24792 255.24792 48081.333 48081.333 -195.066 -195.066 Loop time of 16.6225 on 1 procs for 1000 steps with 4000 atoms Performance: 5.198 ns/day, 4.617 hours/ns, 60.159 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.082 | 16.082 | 16.082 | 0.0 | | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098352 | 0.098352 | 0.098352 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40231 | 0.40231 | 0.40231 | 0.0 | 2.42 Other | | 0.07968 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339906 ave 339906 max 339906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339906 Ave neighs/atom = 84.9765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.179253372764, Press = 2.31232506623069 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13753.044 -13753.044 -13915.85 -13915.85 314.95994 314.95994 48284.855 48284.855 240.5815 240.5815 18000 -13756.21 -13756.21 -13918.287 -13918.287 313.54893 313.54893 48309.152 48309.152 -952.52356 -952.52356 Loop time of 16.6038 on 1 procs for 1000 steps with 4000 atoms Performance: 5.204 ns/day, 4.612 hours/ns, 60.227 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.09 | 16.09 | 16.09 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092304 | 0.092304 | 0.092304 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38163 | 0.38163 | 0.38163 | 0.0 | 2.30 Other | | 0.03952 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339858 ave 339858 max 339858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339858 Ave neighs/atom = 84.9645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.313983068934, Press = -2.34194462850801 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13756.21 -13756.21 -13918.287 -13918.287 313.54893 313.54893 48309.152 48309.152 -952.52356 -952.52356 19000 -13754.795 -13754.795 -13917.152 -13917.152 314.09094 314.09094 48299.16 48299.16 -630.09084 -630.09084 Loop time of 15.6512 on 1 procs for 1000 steps with 4000 atoms Performance: 5.520 ns/day, 4.348 hours/ns, 63.893 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.079 | 15.079 | 15.079 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058029 | 0.058029 | 0.058029 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4903 | 0.4903 | 0.4903 | 0.0 | 3.13 Other | | 0.02338 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339906 ave 339906 max 339906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339906 Ave neighs/atom = 84.9765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.309314428877, Press = 6.44402709838267 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13754.795 -13754.795 -13917.152 -13917.152 314.09094 314.09094 48299.16 48299.16 -630.09084 -630.09084 20000 -13761.463 -13761.463 -13920.294 -13920.294 307.2691 307.2691 48173.133 48173.133 2849.5799 2849.5799 Loop time of 15.6126 on 1 procs for 1000 steps with 4000 atoms Performance: 5.534 ns/day, 4.337 hours/ns, 64.051 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.074 | 15.074 | 15.074 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11828 | 0.11828 | 0.11828 | 0.0 | 0.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40117 | 0.40117 | 0.40117 | 0.0 | 2.57 Other | | 0.01951 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339892 ave 339892 max 339892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339892 Ave neighs/atom = 84.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.227630939741, Press = 0.906198609981176 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13761.463 -13761.463 -13920.294 -13920.294 307.2691 307.2691 48173.133 48173.133 2849.5799 2849.5799 21000 -13752.077 -13752.077 -13914.783 -13914.783 314.76562 314.76562 48304.792 48304.792 -458.24389 -458.24389 Loop time of 15.9452 on 1 procs for 1000 steps with 4000 atoms Performance: 5.419 ns/day, 4.429 hours/ns, 62.715 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.466 | 15.466 | 15.466 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097973 | 0.097973 | 0.097973 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36211 | 0.36211 | 0.36211 | 0.0 | 2.27 Other | | 0.01958 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 340336 ave 340336 max 340336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340336 Ave neighs/atom = 85.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081341928646, Press = -1.20515253831842 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13752.077 -13752.077 -13914.783 -13914.783 314.76562 314.76562 48304.792 48304.792 -458.24389 -458.24389 22000 -13753.101 -13753.101 -13917.95 -13917.95 318.91233 318.91233 48260.311 48260.311 629.70721 629.70721 Loop time of 15.7165 on 1 procs for 1000 steps with 4000 atoms Performance: 5.497 ns/day, 4.366 hours/ns, 63.628 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.218 | 15.218 | 15.218 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09817 | 0.09817 | 0.09817 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38084 | 0.38084 | 0.38084 | 0.0 | 2.42 Other | | 0.01953 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339784 ave 339784 max 339784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339784 Ave neighs/atom = 84.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008454896513, Press = 2.25932732354352 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13753.101 -13753.101 -13917.95 -13917.95 318.91233 318.91233 48260.311 48260.311 629.70721 629.70721 23000 -13759.229 -13759.229 -13917.175 -13917.175 305.55757 305.55757 48273.235 48273.235 170.19085 170.19085 Loop time of 15.3135 on 1 procs for 1000 steps with 4000 atoms Performance: 5.642 ns/day, 4.254 hours/ns, 65.302 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.805 | 14.805 | 14.805 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11811 | 0.11811 | 0.11811 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37079 | 0.37079 | 0.37079 | 0.0 | 2.42 Other | | 0.01943 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 340014 ave 340014 max 340014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340014 Ave neighs/atom = 85.0035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920738160736, Press = 1.32392820586712 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13759.229 -13759.229 -13917.175 -13917.175 305.55757 305.55757 48273.235 48273.235 170.19085 170.19085 24000 -13758.019 -13758.019 -13917.856 -13917.856 309.21573 309.21573 48288.972 48288.972 -452.52869 -452.52869 Loop time of 15.7894 on 1 procs for 1000 steps with 4000 atoms Performance: 5.472 ns/day, 4.386 hours/ns, 63.333 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.119 | 15.119 | 15.119 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098415 | 0.098415 | 0.098415 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51231 | 0.51231 | 0.51231 | 0.0 | 3.24 Other | | 0.05974 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 00 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340276 ave 340276 max 340276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340276 Ave neighs/atom = 85.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846316519658, Press = -1.63124147265951 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13770.756 -13770.756 -13924.696 -13924.696 297.80796 297.80796 48195.153 48195.153 1499.2545 1499.2545 25000 -13779.011 -13779.011 -13929.688 -13929.688 291.49424 291.49424 48190.205 48190.205 429.00113 429.00113 Loop time of 15.6258 on 1 procs for 1000 steps with 4000 atoms Performance: 5.529 ns/day, 4.340 hours/ns, 63.997 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.234 | 15.234 | 15.234 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078634 | 0.078634 | 0.078634 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29392 | 0.29392 | 0.29392 | 0.0 | 1.88 Other | | 0.01953 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 340458 ave 340458 max 340458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340458 Ave neighs/atom = 85.1145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91677581309, Press = -2.40731375137767 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13779.011 -13779.011 -13929.688 -13929.688 291.49424 291.49424 48190.205 48190.205 429.00113 429.00113 26000 -13770.271 -13770.271 -13924.746 -13924.746 298.84177 298.84177 48277.21 48277.21 -1428.4182 -1428.4182 Loop time of 14.6731 on 1 procs for 1000 steps with 4000 atoms Performance: 5.888 ns/day, 4.076 hours/ns, 68.152 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 | 14.203 | 14.203 | 14.203 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05837 | 0.05837 | 0.05837 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37234 | 0.37234 | 0.37234 | 0.0 | 2.54 Other | | 0.03916 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 340528 ave 340528 max 340528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340528 Ave neighs/atom = 85.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946586418586, Press = -2.07486587611774 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13770.271 -13770.271 -13924.746 -13924.746 298.84177 298.84177 48277.21 48277.21 -1428.4182 -1428.4182 27000 -13816.827 -13816.827 -13948.679 -13948.679 255.07499 255.07499 48026.521 48026.521 2300.3063 2300.3063 Loop time of 14.3996 on 1 procs for 1000 steps with 4000 atoms Performance: 6.000 ns/day, 4.000 hours/ns, 69.446 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.778 | 13.778 | 13.778 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058166 | 0.058166 | 0.058166 | 0.0 | 0.40 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.531 | 0.531 | 0.531 | 0.0 | 3.69 Other | | 0.03291 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341242 ave 341242 max 341242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341242 Ave neighs/atom = 85.3105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917908490024, Press = -1.20642602684182 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13816.827 -13816.827 -13948.679 -13948.679 255.07499 255.07499 48026.521 48026.521 2300.3063 2300.3063 28000 -13821.112 -13821.112 -13949.481 -13949.481 248.33836 248.33836 48081.264 48081.264 243.18902 243.18902 Loop time of 14.1551 on 1 procs for 1000 steps with 4000 atoms Performance: 6.104 ns/day, 3.932 hours/ns, 70.646 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 | 13.626 | 13.626 | 13.626 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098508 | 0.098508 | 0.098508 | 0.0 | 0.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41098 | 0.41098 | 0.41098 | 0.0 | 2.90 Other | | 0.01949 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341520 ave 341520 max 341520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341520 Ave neighs/atom = 85.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929095471119, Press = 1.84792694818803 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13821.112 -13821.112 -13949.481 -13949.481 248.33836 248.33836 48081.264 48081.264 243.18902 243.18902 29000 -13817.568 -13817.568 -13948.187 -13948.187 252.69192 252.69192 48118.691 48118.691 -799.12672 -799.12672 Loop time of 13.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 6.356 ns/day, 3.776 hours/ns, 73.564 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.184 | 13.184 | 13.184 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10839 | 0.10839 | 0.10839 | 0.0 | 0.80 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28184 | 0.28184 | 0.28184 | 0.0 | 2.07 Other | | 0.01939 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341298 ave 341298 max 341298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341298 Ave neighs/atom = 85.3245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909546522861, Press = -1.74014489464234 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13817.568 -13817.568 -13948.187 -13948.187 252.69192 252.69192 48118.691 48118.691 -799.12672 -799.12672 30000 -13818.22 -13818.22 -13948.267 -13948.267 251.58366 251.58366 48101.233 48101.233 -224.49377 -224.49377 Loop time of 14.2552 on 1 procs for 1000 steps with 4000 atoms Performance: 6.061 ns/day, 3.960 hours/ns, 70.150 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.787 | 13.787 | 13.787 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078149 | 0.078149 | 0.078149 | 0.0 | 0.55 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29042 | 0.29042 | 0.29042 | 0.0 | 2.04 Other | | 0.09949 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341282 ave 341282 max 341282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341282 Ave neighs/atom = 85.3205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.853257296047, Press = -1.87463222489727 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13818.22 -13818.22 -13948.267 -13948.267 251.58366 251.58366 48101.233 48101.233 -224.49377 -224.49377 31000 -13818.859 -13818.859 -13950.22 -13950.22 254.12499 254.12499 48107.397 48107.397 -570.81482 -570.81482 Loop time of 13.3035 on 1 procs for 1000 steps with 4000 atoms Performance: 6.495 ns/day, 3.695 hours/ns, 75.168 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 | 12.895 | 12.895 | 12.895 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077988 | 0.077988 | 0.077988 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31068 | 0.31068 | 0.31068 | 0.0 | 2.34 Other | | 0.01959 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341230 ave 341230 max 341230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341230 Ave neighs/atom = 85.3075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840219620727, Press = -1.35389068662893 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13818.859 -13818.859 -13950.22 -13950.22 254.12499 254.12499 48107.397 48107.397 -570.81482 -570.81482 32000 -13815.035 -13815.035 -13945.513 -13945.513 252.41848 252.41848 48122.507 48122.507 -581.18836 -581.18836 Loop time of 14.64 on 1 procs for 1000 steps with 4000 atoms Performance: 5.902 ns/day, 4.067 hours/ns, 68.306 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.22 | 14.22 | 14.22 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.282 | 0.282 | 0.282 | 0.0 | 1.93 Other | | 0.01971 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341270 ave 341270 max 341270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341270 Ave neighs/atom = 85.3175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.858710735569, Press = 0.759827490345024 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13815.035 -13815.035 -13945.513 -13945.513 252.41848 252.41848 48122.507 48122.507 -581.18836 -581.18836 33000 -13820.346 -13820.346 -13948.368 -13948.368 247.66834 247.66834 48163.444 48163.444 -2329.4337 -2329.4337 Loop time of 13.5551 on 1 procs for 1000 steps with 4000 atoms Performance: 6.374 ns/day, 3.765 hours/ns, 73.773 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.188 | 13.188 | 13.188 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10821 | 0.10821 | 0.10821 | 0.0 | 0.80 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22918 | 0.22918 | 0.22918 | 0.0 | 1.69 Other | | 0.02945 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341200 ave 341200 max 341200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341200 Ave neighs/atom = 85.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894918291682, Press = -2.33435743903199 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13820.346 -13820.346 -13948.368 -13948.368 247.66834 247.66834 48163.444 48163.444 -2329.4337 -2329.4337 34000 -13817.641 -13817.641 -13948.396 -13948.396 252.95369 252.95369 48060.183 48060.183 1103.5611 1103.5611 Loop time of 12.963 on 1 procs for 1000 steps with 4000 atoms Performance: 6.665 ns/day, 3.601 hours/ns, 77.142 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.551 | 12.551 | 12.551 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058634 | 0.058634 | 0.058634 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33334 | 0.33334 | 0.33334 | 0.0 | 2.57 Other | | 0.01958 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 340964 ave 340964 max 340964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340964 Ave neighs/atom = 85.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894031248022, Press = 0.132610369316006 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13817.641 -13817.641 -13948.396 -13948.396 252.95369 252.95369 48060.183 48060.183 1103.5611 1103.5611 35000 -13815.874 -13815.874 -13947.509 -13947.509 254.65689 254.65689 48133.823 48133.823 -1141.0498 -1141.0498 Loop time of 13.287 on 1 procs for 1000 steps with 4000 atoms Performance: 6.503 ns/day, 3.691 hours/ns, 75.262 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 | 12.887 | 12.887 | 12.887 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078681 | 0.078681 | 0.078681 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22162 | 0.22162 | 0.22162 | 0.0 | 1.67 Other | | 0.09948 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341230 ave 341230 max 341230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341230 Ave neighs/atom = 85.3075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.896329438551, Press = -0.157275619657503 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13815.874 -13815.874 -13947.509 -13947.509 254.65689 254.65689 48133.823 48133.823 -1141.0498 -1141.0498 36000 -13813.044 -13813.044 -13945.272 -13945.272 255.80472 255.80472 48103.787 48103.787 155.3323 155.3323 Loop time of 12.8402 on 1 procs for 1000 steps with 4000 atoms Performance: 6.729 ns/day, 3.567 hours/ns, 77.880 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 | 12.342 | 12.342 | 12.342 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058317 | 0.058317 | 0.058317 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42047 | 0.42047 | 0.42047 | 0.0 | 3.27 Other | | 0.01934 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341112 ave 341112 max 341112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341112 Ave neighs/atom = 85.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909260815168, Press = -1.86512533731917 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13813.044 -13813.044 -13945.272 -13945.272 255.80472 255.80472 48103.787 48103.787 155.3323 155.3323 37000 -13819.416 -13819.416 -13951.316 -13951.316 255.16987 255.16987 48039.023 48039.023 1352.182 1352.182 Loop time of 12.8569 on 1 procs for 1000 steps with 4000 atoms Performance: 6.720 ns/day, 3.571 hours/ns, 77.779 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.297 | 12.297 | 12.297 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15886 | 0.15886 | 0.15886 | 0.0 | 1.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34104 | 0.34104 | 0.34104 | 0.0 | 2.65 Other | | 0.05954 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341110 ave 341110 max 341110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341110 Ave neighs/atom = 85.2775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.926822590895, Press = -0.107004609473677 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13819.416 -13819.416 -13951.316 -13951.316 255.16987 255.16987 48039.023 48039.023 1352.182 1352.182 38000 -13816.26 -13816.26 -13945.49 -13945.49 250.00506 250.00506 48097.887 48097.887 308.17191 308.17191 Loop time of 12.5353 on 1 procs for 1000 steps with 4000 atoms Performance: 6.893 ns/day, 3.482 hours/ns, 79.775 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.933 | 11.933 | 11.933 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11867 | 0.11867 | 0.11867 | 0.0 | 0.95 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46398 | 0.46398 | 0.46398 | 0.0 | 3.70 Other | | 0.01956 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341566 ave 341566 max 341566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341566 Ave neighs/atom = 85.3915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938870063686, Press = 0.416653709010269 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13816.26 -13816.26 -13945.49 -13945.49 250.00506 250.00506 48097.887 48097.887 308.17191 308.17191 39000 -13818.454 -13818.454 -13949.892 -13949.892 254.27512 254.27512 48151.172 48151.172 -2160.6548 -2160.6548 Loop time of 11.2542 on 1 procs for 1000 steps with 4000 atoms Performance: 7.677 ns/day, 3.126 hours/ns, 88.856 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057848 | 0.057848 | 0.057848 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26116 | 0.26116 | 0.26116 | 0.0 | 2.32 Other | | 0.03953 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341120 ave 341120 max 341120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341120 Ave neighs/atom = 85.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934381132835, Press = -0.626055722754653 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13818.454 -13818.454 -13949.892 -13949.892 254.27512 254.27512 48151.172 48151.172 -2160.6548 -2160.6548 40000 -13817.662 -13817.662 -13949.003 -13949.003 254.08851 254.08851 48060.694 48060.694 1037.3117 1037.3117 Loop time of 10.2827 on 1 procs for 1000 steps with 4000 atoms Performance: 8.402 ns/day, 2.856 hours/ns, 97.251 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9449 | 9.9449 | 9.9449 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057704 | 0.057704 | 0.057704 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24073 | 0.24073 | 0.24073 | 0.0 | 2.34 Other | | 0.03936 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341082 ave 341082 max 341082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341082 Ave neighs/atom = 85.2705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.950771185557, Press = -0.926112254819712 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13817.662 -13817.662 -13949.003 -13949.003 254.08851 254.08851 48060.694 48060.694 1037.3117 1037.3117 41000 -13820.799 -13820.799 -13949.561 -13949.561 249.09838 249.09838 48125.514 48125.514 -1365.5994 -1365.5994 Loop time of 10.1099 on 1 procs for 1000 steps with 4000 atoms Performance: 8.546 ns/day, 2.808 hours/ns, 98.913 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7987 | 9.7987 | 9.7987 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0384 | 0.0384 | 0.0384 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23309 | 0.23309 | 0.23309 | 0.0 | 2.31 Other | | 0.03968 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341268 ave 341268 max 341268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341268 Ave neighs/atom = 85.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924633254161, Press = -0.115235488670198 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13820.799 -13820.799 -13949.561 -13949.561 249.09838 249.09838 48125.514 48125.514 -1365.5994 -1365.5994 42000 -13816.839 -13816.839 -13949.392 -13949.392 256.43329 256.43329 48087.764 48087.764 164.82191 164.82191 Loop time of 12.0156 on 1 procs for 1000 steps with 4000 atoms Performance: 7.191 ns/day, 3.338 hours/ns, 83.225 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.659 | 11.659 | 11.659 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037867 | 0.037867 | 0.037867 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27969 | 0.27969 | 0.27969 | 0.0 | 2.33 Other | | 0.03931 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341118 ave 341118 max 341118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341118 Ave neighs/atom = 85.2795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927722162507, Press = -1.03745779335686 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13816.839 -13816.839 -13949.392 -13949.392 256.43329 256.43329 48087.764 48087.764 164.82191 164.82191 43000 -13817.738 -13817.738 -13947.975 -13947.975 251.95059 251.95059 48091.669 48091.669 113.08294 113.08294 Loop time of 12.8974 on 1 procs for 1000 steps with 4000 atoms Performance: 6.699 ns/day, 3.583 hours/ns, 77.535 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.497 | 12.497 | 12.497 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098643 | 0.098643 | 0.098643 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26225 | 0.26225 | 0.26225 | 0.0 | 2.03 Other | | 0.03954 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341184 ave 341184 max 341184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341184 Ave neighs/atom = 85.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90625106644, Press = 0.11618204943377 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13817.738 -13817.738 -13947.975 -13947.975 251.95059 251.95059 48091.669 48091.669 113.08294 113.08294 44000 -13817.968 -13817.968 -13946.765 -13946.765 249.16579 249.16579 48115.682 48115.682 -450.94471 -450.94471 Loop time of 12.0643 on 1 procs for 1000 steps with 4000 atoms Performance: 7.162 ns/day, 3.351 hours/ns, 82.889 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.727 | 11.727 | 11.727 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05797 | 0.05797 | 0.05797 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26029 | 0.26029 | 0.26029 | 0.0 | 2.16 Other | | 0.01929 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341276 ave 341276 max 341276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341276 Ave neighs/atom = 85.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901558496762, Press = -0.305738225311645 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13817.968 -13817.968 -13946.765 -13946.765 249.16579 249.16579 48115.682 48115.682 -450.94471 -450.94471 45000 -13819.739 -13819.739 -13949.791 -13949.791 251.59384 251.59384 48067.678 48067.678 693.29348 693.29348 Loop time of 11.2622 on 1 procs for 1000 steps with 4000 atoms Performance: 7.672 ns/day, 3.128 hours/ns, 88.792 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.944 | 10.944 | 10.944 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098254 | 0.098254 | 0.098254 | 0.0 | 0.87 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20035 | 0.20035 | 0.20035 | 0.0 | 1.78 Other | | 0.01938 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341102 ave 341102 max 341102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341102 Ave neighs/atom = 85.2755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.926863846355, Press = -0.915489459639757 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13819.739 -13819.739 -13949.791 -13949.791 251.59384 251.59384 48067.678 48067.678 693.29348 693.29348 46000 -13816.716 -13816.716 -13945.356 -13945.356 248.86277 248.86277 48117.298 48117.298 -350.47524 -350.47524 Loop time of 9.25799 on 1 procs for 1000 steps with 4000 atoms Performance: 9.332 ns/day, 2.572 hours/ns, 108.015 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8891 | 8.8891 | 8.8891 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038025 | 0.038025 | 0.038025 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26132 | 0.26132 | 0.26132 | 0.0 | 2.82 Other | | 0.06954 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341260 ave 341260 max 341260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341260 Ave neighs/atom = 85.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927051525264, Press = 0.760010528761246 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13816.716 -13816.716 -13945.356 -13945.356 248.86277 248.86277 48117.298 48117.298 -350.47524 -350.47524 47000 -13818.882 -13818.882 -13949.69 -13949.69 253.05678 253.05678 48096.992 48096.992 -284.10175 -284.10175 Loop time of 10.8086 on 1 procs for 1000 steps with 4000 atoms Performance: 7.994 ns/day, 3.002 hours/ns, 92.519 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038113 | 0.038113 | 0.038113 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23952 | 0.23952 | 0.23952 | 0.0 | 2.22 Other | | 0.01915 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341008 ave 341008 max 341008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341008 Ave neighs/atom = 85.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.955660527706, Press = -1.48224376289163 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13818.882 -13818.882 -13949.69 -13949.69 253.05678 253.05678 48096.992 48096.992 -284.10175 -284.10175 48000 -13813.349 -13813.349 -13945.55 -13945.55 255.75201 255.75201 48104.141 48104.141 370.7814 370.7814 Loop time of 12.1582 on 1 procs for 1000 steps with 4000 atoms Performance: 7.106 ns/day, 3.377 hours/ns, 82.249 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10846 | 0.10846 | 0.10846 | 0.0 | 0.89 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3424 | 0.3424 | 0.3424 | 0.0 | 2.82 Other | | 0.01959 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341276 ave 341276 max 341276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341276 Ave neighs/atom = 85.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.984859807353, Press = 0.255896986224293 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13813.349 -13813.349 -13945.55 -13945.55 255.75201 255.75201 48104.141 48104.141 370.7814 370.7814 49000 -13819.64 -13819.64 -13948.74 -13948.74 249.753 249.753 48106.425 48106.425 -447.5562 -447.5562 Loop time of 10.9997 on 1 procs for 1000 steps with 4000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.911 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.509 | 10.509 | 10.509 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098704 | 0.098704 | 0.098704 | 0.0 | 0.90 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31282 | 0.31282 | 0.31282 | 0.0 | 2.84 Other | | 0.07952 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 341010 ave 341010 max 341010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341010 Ave neighs/atom = 85.2525 Neighbor list builds = 0 Dangerous builds = 0 48092.6600149527 LAMMPS calculation completed