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 = 4.05018 4.05018 4.05018 Created orthogonal box = (0 0 0) to (40.5018 40.5018 40.5018) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000342846 secs Initial system volume: 66439.0194126614 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14158.139 -14158.139 -14320.01 -14320.01 313.15 313.15 66439.019 66439.019 2602.3094 2602.3094 1000 -13953.774 -13953.774 -14117.158 -14117.158 316.07617 316.07617 70052.629 70052.629 586.80178 586.80178 Loop time of 24.2396 on 1 procs for 1000 steps with 4000 atoms Performance: 3.564 ns/day, 6.733 hours/ns, 41.255 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 | 23.664 | 23.664 | 23.664 | 0.0 | 97.63 Neigh | 0.092817 | 0.092817 | 0.092817 | 0.0 | 0.38 Comm | 0.074553 | 0.074553 | 0.074553 | 0.0 | 0.31 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36646 | 0.36646 | 0.36646 | 0.0 | 1.51 Other | | 0.04137 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7872 ave 7872 max 7872 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: 561340 ave 561340 max 561340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561340 Ave neighs/atom = 140.335 Neighbor list builds = 3 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13953.774 -13953.774 -14117.158 -14117.158 316.07617 316.07617 70052.629 70052.629 586.80178 586.80178 2000 -13969.037 -13969.037 -14131.07 -14131.07 313.46426 313.46426 69971.824 69971.824 -1015.5774 -1015.5774 Loop time of 24.9983 on 1 procs for 1000 steps with 4000 atoms Performance: 3.456 ns/day, 6.944 hours/ns, 40.003 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 | 24.107 | 24.107 | 24.107 | 0.0 | 96.44 Neigh | 0.36826 | 0.36826 | 0.36826 | 0.0 | 1.47 Comm | 0.09435 | 0.09435 | 0.09435 | 0.0 | 0.38 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.38747 | 0.38747 | 0.38747 | 0.0 | 1.55 Other | | 0.0407 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789 ave 7789 max 7789 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: 562302 ave 562302 max 562302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562302 Ave neighs/atom = 140.576 Neighbor list builds = 10 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13969.037 -13969.037 -14131.07 -14131.07 313.46426 313.46426 69971.824 69971.824 -1015.5774 -1015.5774 3000 -13965.746 -13965.746 -14128.807 -14128.807 315.45246 315.45246 69912.673 69912.673 -31.482744 -31.482744 Loop time of 24.8486 on 1 procs for 1000 steps with 4000 atoms Performance: 3.477 ns/day, 6.902 hours/ns, 40.244 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 | 23.946 | 23.946 | 23.946 | 0.0 | 96.37 Neigh | 0.32027 | 0.32027 | 0.32027 | 0.0 | 1.29 Comm | 0.17398 | 0.17398 | 0.17398 | 0.0 | 0.70 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.38743 | 0.38743 | 0.38743 | 0.0 | 1.56 Other | | 0.02075 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7842 ave 7842 max 7842 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: 562338 ave 562338 max 562338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562338 Ave neighs/atom = 140.584 Neighbor list builds = 9 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13965.746 -13965.746 -14128.807 -14128.807 315.45246 315.45246 69912.673 69912.673 -31.482744 -31.482744 4000 -13966.72 -13966.72 -14127.864 -14127.864 311.74347 311.74347 69809.051 69809.051 1001.8272 1001.8272 Loop time of 25.0178 on 1 procs for 1000 steps with 4000 atoms Performance: 3.454 ns/day, 6.949 hours/ns, 39.972 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 | 24.081 | 24.081 | 24.081 | 0.0 | 96.25 Neigh | 0.2832 | 0.2832 | 0.2832 | 0.0 | 1.13 Comm | 0.093676 | 0.093676 | 0.093676 | 0.0 | 0.37 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.51926 | 0.51926 | 0.51926 | 0.0 | 2.08 Other | | 0.04081 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7838 ave 7838 max 7838 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: 561980 ave 561980 max 561980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561980 Ave neighs/atom = 140.495 Neighbor list builds = 8 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13966.72 -13966.72 -14127.864 -14127.864 311.74347 311.74347 69809.051 69809.051 1001.8272 1001.8272 5000 -13969.429 -13969.429 -14130.127 -14130.127 310.88166 310.88166 69902.124 69902.124 94.540944 94.540944 Loop time of 24.8755 on 1 procs for 1000 steps with 4000 atoms Performance: 3.473 ns/day, 6.910 hours/ns, 40.200 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 | 24.186 | 24.186 | 24.186 | 0.0 | 97.23 Neigh | 0.32752 | 0.32752 | 0.32752 | 0.0 | 1.32 Comm | 0.093482 | 0.093482 | 0.093482 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22751 | 0.22751 | 0.22751 | 0.0 | 0.91 Other | | 0.04066 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7902 ave 7902 max 7902 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: 562196 ave 562196 max 562196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562196 Ave neighs/atom = 140.549 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.086954375033, Press = 481.538775737924 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13969.429 -13969.429 -14130.127 -14130.127 310.88166 310.88166 69902.124 69902.124 94.540944 94.540944 6000 -13962.502 -13962.502 -14126.175 -14126.175 316.63535 316.63535 70036.444 70036.444 -821.34873 -821.34873 Loop time of 24.8702 on 1 procs for 1000 steps with 4000 atoms Performance: 3.474 ns/day, 6.908 hours/ns, 40.209 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 | 24.03 | 24.03 | 24.03 | 0.0 | 96.62 Neigh | 0.33344 | 0.33344 | 0.33344 | 0.0 | 1.34 Comm | 0.13389 | 0.13389 | 0.13389 | 0.0 | 0.54 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33189 | 0.33189 | 0.33189 | 0.0 | 1.33 Other | | 0.04066 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7760 ave 7760 max 7760 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: 561860 ave 561860 max 561860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561860 Ave neighs/atom = 140.465 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.031219691441, Press = 10.0490061060005 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13962.502 -13962.502 -14126.175 -14126.175 316.63535 316.63535 70036.444 70036.444 -821.34873 -821.34873 7000 -13967.997 -13967.997 -14129.985 -14129.985 313.37746 313.37746 69946.849 69946.849 -221.63542 -221.63542 Loop time of 24.8689 on 1 procs for 1000 steps with 4000 atoms Performance: 3.474 ns/day, 6.908 hours/ns, 40.211 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 | 24.072 | 24.072 | 24.072 | 0.0 | 96.79 Neigh | 0.31108 | 0.31108 | 0.31108 | 0.0 | 1.25 Comm | 0.17356 | 0.17356 | 0.17356 | 0.0 | 0.70 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29185 | 0.29185 | 0.29185 | 0.0 | 1.17 Other | | 0.02073 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7791 ave 7791 max 7791 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: 562398 ave 562398 max 562398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562398 Ave neighs/atom = 140.6 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.358319012159, Press = 23.3466421013432 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13967.997 -13967.997 -14129.985 -14129.985 313.37746 313.37746 69946.849 69946.849 -221.63542 -221.63542 8000 -13967.909 -13967.909 -14129.712 -14129.712 313.01967 313.01967 69917.912 69917.912 164.12734 164.12734 Loop time of 24.8258 on 1 procs for 1000 steps with 4000 atoms Performance: 3.480 ns/day, 6.896 hours/ns, 40.281 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 | 23.953 | 23.953 | 23.953 | 0.0 | 96.49 Neigh | 0.30581 | 0.30581 | 0.30581 | 0.0 | 1.23 Comm | 0.053747 | 0.053747 | 0.053747 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47222 | 0.47222 | 0.47222 | 0.0 | 1.90 Other | | 0.04075 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782 ave 7782 max 7782 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: 561818 ave 561818 max 561818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561818 Ave neighs/atom = 140.454 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.157127858565, Press = 3.95150621585124 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13967.909 -13967.909 -14129.712 -14129.712 313.01967 313.01967 69917.912 69917.912 164.12734 164.12734 9000 -13969.729 -13969.729 -14127.809 -14127.809 305.81693 305.81693 70007.623 70007.623 -758.59202 -758.59202 Loop time of 24.5795 on 1 procs for 1000 steps with 4000 atoms Performance: 3.515 ns/day, 6.828 hours/ns, 40.684 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 | 23.768 | 23.768 | 23.768 | 0.0 | 96.70 Neigh | 0.34844 | 0.34844 | 0.34844 | 0.0 | 1.42 Comm | 0.093172 | 0.093172 | 0.093172 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34947 | 0.34947 | 0.34947 | 0.0 | 1.42 Other | | 0.02037 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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: 561442 ave 561442 max 561442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561442 Ave neighs/atom = 140.361 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.118641009378, Press = 2.33697980630007 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13969.729 -13969.729 -14127.809 -14127.809 305.81693 305.81693 70007.623 70007.623 -758.59202 -758.59202 10000 -13965.452 -13965.452 -14126.612 -14126.612 311.77471 311.77471 69984.746 69984.746 -233.91731 -233.91731 Loop time of 24.1079 on 1 procs for 1000 steps with 4000 atoms Performance: 3.584 ns/day, 6.697 hours/ns, 41.480 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.325 | 23.325 | 23.325 | 0.0 | 96.75 Neigh | 0.29969 | 0.29969 | 0.29969 | 0.0 | 1.24 Comm | 0.13326 | 0.13326 | 0.13326 | 0.0 | 0.55 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.30943 | 0.30943 | 0.30943 | 0.0 | 1.28 Other | | 0.04055 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7822 ave 7822 max 7822 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: 562012 ave 562012 max 562012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562012 Ave neighs/atom = 140.503 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.105691049842, Press = 5.96348341234844 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13965.452 -13965.452 -14126.612 -14126.612 311.77471 311.77471 69984.746 69984.746 -233.91731 -233.91731 11000 -13962.39 -13962.39 -14126.331 -14126.331 317.15658 317.15658 69979.325 69979.325 -111.06818 -111.06818 Loop time of 24.3684 on 1 procs for 1000 steps with 4000 atoms Performance: 3.546 ns/day, 6.769 hours/ns, 41.037 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.67 | 23.67 | 23.67 | 0.0 | 97.13 Neigh | 0.27206 | 0.27206 | 0.27206 | 0.0 | 1.12 Comm | 0.09333 | 0.09333 | 0.09333 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31244 | 0.31244 | 0.31244 | 0.0 | 1.28 Other | | 0.02082 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 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: 561896 ave 561896 max 561896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561896 Ave neighs/atom = 140.474 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.421218671371, Press = 0.557543682224873 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13962.39 -13962.39 -14126.331 -14126.331 317.15658 317.15658 69979.325 69979.325 -111.06818 -111.06818 12000 -13965.071 -13965.071 -14126.038 -14126.038 311.40188 311.40188 69919.078 69919.078 414.22219 414.22219 Loop time of 24.0217 on 1 procs for 1000 steps with 4000 atoms Performance: 3.597 ns/day, 6.673 hours/ns, 41.629 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.351 | 23.351 | 23.351 | 0.0 | 97.21 Neigh | 0.28405 | 0.28405 | 0.28405 | 0.0 | 1.18 Comm | 0.053576 | 0.053576 | 0.053576 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3128 | 0.3128 | 0.3128 | 0.0 | 1.30 Other | | 0.02072 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7832 ave 7832 max 7832 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: 562014 ave 562014 max 562014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562014 Ave neighs/atom = 140.504 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.340296847937, Press = 5.86202585962816 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13965.071 -13965.071 -14126.038 -14126.038 311.40188 311.40188 69919.078 69919.078 414.22219 414.22219 13000 -13970.856 -13970.856 -14132.23 -14132.23 312.18831 312.18831 69895.82 69895.82 -488.87329 -488.87329 Loop time of 23.7221 on 1 procs for 1000 steps with 4000 atoms Performance: 3.642 ns/day, 6.589 hours/ns, 42.155 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.795 | 22.795 | 22.795 | 0.0 | 96.09 Neigh | 0.34657 | 0.34657 | 0.34657 | 0.0 | 1.46 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44648 | 0.44648 | 0.44648 | 0.0 | 1.88 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7851 ave 7851 max 7851 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: 562002 ave 562002 max 562002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562002 Ave neighs/atom = 140.5 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.178750356738, Press = 1.73322518521155 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13970.856 -13970.856 -14132.23 -14132.23 312.18831 312.18831 69895.82 69895.82 -488.87329 -488.87329 14000 -13968.002 -13968.002 -14130.498 -14130.498 314.36022 314.36022 69936.603 69936.603 -443.95643 -443.95643 Loop time of 26.3306 on 1 procs for 1000 steps with 4000 atoms Performance: 3.281 ns/day, 7.314 hours/ns, 37.979 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.441 | 25.441 | 25.441 | 0.0 | 96.62 Neigh | 0.30351 | 0.30351 | 0.30351 | 0.0 | 1.15 Comm | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.58 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.41187 | 0.41187 | 0.41187 | 0.0 | 1.56 Other | | 0.02085 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7895 ave 7895 max 7895 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: 562376 ave 562376 max 562376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562376 Ave neighs/atom = 140.594 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.02588911874, Press = 3.97868005242254 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13968.002 -13968.002 -14130.498 -14130.498 314.36022 314.36022 69936.603 69936.603 -443.95643 -443.95643 15000 -13962.271 -13962.271 -14124.616 -14124.616 314.06821 314.06821 69865.528 69865.528 1022.9991 1022.9991 Loop time of 25.1145 on 1 procs for 1000 steps with 4000 atoms Performance: 3.440 ns/day, 6.976 hours/ns, 39.818 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.306 | 24.306 | 24.306 | 0.0 | 96.78 Neigh | 0.42246 | 0.42246 | 0.42246 | 0.0 | 1.68 Comm | 0.094555 | 0.094555 | 0.094555 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2506 | 0.2506 | 0.2506 | 0.0 | 1.00 Other | | 0.04071 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 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: 562478 ave 562478 max 562478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562478 Ave neighs/atom = 140.619 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.970536498717, Press = 2.78043981537456 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13962.271 -13962.271 -14124.616 -14124.616 314.06821 314.06821 69865.528 69865.528 1022.9991 1022.9991 16000 -13969.513 -13969.513 -14129.155 -14129.155 308.83833 308.83833 69910.588 69910.588 119.75615 119.75615 Loop time of 25.4467 on 1 procs for 1000 steps with 4000 atoms Performance: 3.395 ns/day, 7.069 hours/ns, 39.298 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.54 | 24.54 | 24.54 | 0.0 | 96.44 Neigh | 0.38302 | 0.38302 | 0.38302 | 0.0 | 1.51 Comm | 0.19395 | 0.19395 | 0.19395 | 0.0 | 0.76 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30941 | 0.30941 | 0.30941 | 0.0 | 1.22 Other | | 0.0206 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7805 ave 7805 max 7805 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: 561440 ave 561440 max 561440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561440 Ave neighs/atom = 140.36 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.08566136934, Press = -1.45309594604105 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13969.513 -13969.513 -14129.155 -14129.155 308.83833 308.83833 69910.588 69910.588 119.75615 119.75615 17000 -13968.753 -13968.753 -14130.034 -14130.034 312.01017 312.01017 69852.567 69852.567 268.65872 268.65872 Loop time of 23.3861 on 1 procs for 1000 steps with 4000 atoms Performance: 3.694 ns/day, 6.496 hours/ns, 42.760 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.632 | 22.632 | 22.632 | 0.0 | 96.77 Neigh | 0.30942 | 0. | 0.39351 | 0.39351 | 0.0 | 1.62 Comm | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23686 | 0.23686 | 0.23686 | 0.0 | 0.98 Other | | 0.04076 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7755 ave 7755 max 7755 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: 562594 ave 562594 max 562594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562594 Ave neighs/atom = 140.649 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.365495793343, Press = 5.15481481600871 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13937.126 -13937.126 -14112.053 -14112.053 338.40852 338.40852 70232.102 70232.102 -319.21609 -319.21609 18000 -13943.443 -13943.443 -14118.123 -14118.123 337.92995 337.92995 70188.907 70188.907 -800.29113 -800.29113 Loop time of 28.6805 on 1 procs for 1000 steps with 4000 atoms Performance: 3.012 ns/day, 7.967 hours/ns, 34.867 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.577 | 27.577 | 27.577 | 0.0 | 96.15 Neigh | 0.48539 | 0.48539 | 0.48539 | 0.0 | 1.69 Comm | 0.13273 | 0.13273 | 0.13273 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42401 | 0.42401 | 0.42401 | 0.0 | 1.48 Other | | 0.06104 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7772 ave 7772 max 7772 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: 562120 ave 562120 max 562120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562120 Ave neighs/atom = 140.53 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.376779427806, Press = 4.10448565484382 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13943.443 -13943.443 -14118.123 -14118.123 337.92995 337.92995 70188.907 70188.907 -800.29113 -800.29113 19000 -13941.751 -13941.751 -14112.495 -14112.495 330.31584 330.31584 70261.595 70261.595 -984.44319 -984.44319 Loop time of 33.8869 on 1 procs for 1000 steps with 4000 atoms Performance: 2.550 ns/day, 9.413 hours/ns, 29.510 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.715 | 32.715 | 32.715 | 0.0 | 96.54 Neigh | 0.52145 | 0.52145 | 0.52145 | 0.0 | 1.54 Comm | 0.093733 | 0.093733 | 0.093733 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5356 | 0.5356 | 0.5356 | 0.0 | 1.58 Other | | 0.0208 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7747 ave 7747 max 7747 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: 561396 ave 561396 max 561396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561396 Ave neighs/atom = 140.349 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.333096461625, Press = 4.49457438214794 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13941.751 -13941.751 -14112.495 -14112.495 330.31584 330.31584 70261.595 70261.595 -984.44319 -984.44319 20000 -13948.271 -13948.271 -14118.372 -14118.372 329.07227 329.07227 70214.416 70214.416 -1089.2695 -1089.2695 Loop time of 31.4184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.727 hours/ns, 31.829 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.345 | 30.345 | 30.345 | 0.0 | 96.58 Neigh | 0.39601 | 0.39601 | 0.39601 | 0.0 | 1.26 Comm | 0.14404 | 0.14404 | 0.14404 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47247 | 0.47247 | 0.47247 | 0.0 | 1.50 Other | | 0.06087 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7763 ave 7763 max 7763 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: 561478 ave 561478 max 561478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561478 Ave neighs/atom = 140.369 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.303484529474, Press = 2.61066658706954 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13948.271 -13948.271 -14118.372 -14118.372 329.07227 329.07227 70214.416 70214.416 -1089.2695 -1089.2695 21000 -13942.677 -13942.677 -14115.077 -14115.077 333.51992 333.51992 70262.555 70262.555 -1103.9052 -1103.9052 Loop time of 31.3206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.700 hours/ns, 31.928 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.284 | 30.284 | 30.284 | 0.0 | 96.69 Neigh | 0.40308 | 0.40308 | 0.40308 | 0.0 | 1.29 Comm | 0.12375 | 0.12375 | 0.12375 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41465 | 0.41465 | 0.41465 | 0.0 | 1.32 Other | | 0.09547 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7728 ave 7728 max 7728 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: 561632 ave 561632 max 561632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561632 Ave neighs/atom = 140.408 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.165598009283, Press = 2.00807208618748 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13942.677 -13942.677 -14115.077 -14115.077 333.51992 333.51992 70262.555 70262.555 -1103.9052 -1103.9052 22000 -13946.407 -13946.407 -14117.113 -14117.113 330.24237 330.24237 70105.727 70105.727 108.83708 108.83708 Loop time of 33.0596 on 1 procs for 1000 steps with 4000 atoms Performance: 2.613 ns/day, 9.183 hours/ns, 30.248 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.019 | 32.019 | 32.019 | 0.0 | 96.85 Neigh | 0.45266 | 0.45266 | 0.45266 | 0.0 | 1.37 Comm | 0.13366 | 0.13366 | 0.13366 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41356 | 0.41356 | 0.41356 | 0.0 | 1.25 Other | | 0.04099 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7708 ave 7708 max 7708 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: 561878 ave 561878 max 561878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561878 Ave neighs/atom = 140.47 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.187485064833, Press = 1.67352048430672 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13946.407 -13946.407 -14117.113 -14117.113 330.24237 330.24237 70105.727 70105.727 108.83708 108.83708 23000 -13939.931 -13939.931 -14112.988 -14112.988 334.79099 334.79099 70109.055 70109.055 211.37201 211.37201 Loop time of 31.0939 on 1 procs for 1000 steps with 4000 atoms Performance: 2.779 ns/day, 8.637 hours/ns, 32.161 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.923 | 29.923 | 29.923 | 0.0 | 96.23 Neigh | 0.46552 | 0.46552 | 0.46552 | 0.0 | 1.50 Comm | 0.17364 | 0.17364 | 0.17364 | 0.0 | 0.56 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.51067 | 0.51067 | 0.51067 | 0.0 | 1.64 Other | | 0.02099 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7749 ave 7749 max 7749 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: 561576 ave 561576 max 561576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561576 Ave neighs/atom = 140.394 Neighbor list builds = 10 Dangerous builds = 0 70140.9320434597 LAMMPS calculation completed