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 = 4.06355 4.06355 4.06355 Created orthogonal box = (0 0 0) to (40.6355 40.6355 40.6355) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0205879 secs Initial system volume: 67099.3130554549 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11689.934 -11689.934 -11841.467 -11841.467 293.15 293.15 67099.313 67099.313 2412.161 2412.161 1000 -11517.727 -11517.727 -11673.764 -11673.764 301.86338 301.86338 68663.3 68663.3 -238.23318 -238.23318 Loop time of 80.511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.364 hours/ns, 12.421 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.829 | 79.829 | 79.829 | 0.0 | 99.15 Neigh | 0.034553 | 0.034553 | 0.034553 | 0.0 | 0.04 Comm | 0.11939 | 0.11939 | 0.11939 | 0.0 | 0.15 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.46765 | 0.46765 | 0.46765 | 0.0 | 0.58 Other | | 0.06075 | | | 0.08 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: 414884 ave 414884 max 414884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414884 Ave neighs/atom = 103.721 Neighbor list builds = 1 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11517.727 -11517.727 -11673.764 -11673.764 301.86338 301.86338 68663.3 68663.3 -238.23318 -238.23318 2000 -11539.417 -11539.417 -11685.807 -11685.807 283.20243 283.20243 68547.322 68547.322 -155.28727 -155.28727 Loop time of 84.4567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.460 hours/ns, 11.840 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.919 | 83.919 | 83.919 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11982 | 0.11982 | 0.11982 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33755 | 0.33755 | 0.33755 | 0.0 | 0.40 Other | | 0.08056 | | | 0.10 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: 414842 ave 414842 max 414842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414842 Ave neighs/atom = 103.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11539.417 -11539.417 -11685.807 -11685.807 283.20243 283.20243 68547.322 68547.322 -155.28727 -155.28727 3000 -11527.316 -11527.316 -11681.021 -11681.021 297.35313 297.35313 68506.113 68506.113 1133.1569 1133.1569 Loop time of 84.45 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.458 hours/ns, 11.841 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.844 | 83.844 | 83.844 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098744 | 0.098744 | 0.098744 | 0.0 | 0.12 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.44663 | 0.44663 | 0.44663 | 0.0 | 0.53 Other | | 0.06044 | | | 0.07 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: 416090 ave 416090 max 416090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416090 Ave neighs/atom = 104.022 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11527.316 -11527.316 -11681.021 -11681.021 297.35313 297.35313 68506.113 68506.113 1133.1569 1133.1569 4000 -11532.144 -11532.144 -11683.875 -11683.875 293.53387 293.53387 68576.655 68576.655 -209.20047 -209.20047 Loop time of 84.1712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.381 hours/ns, 11.881 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.491 | 83.491 | 83.491 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059724 | 0.059724 | 0.059724 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.51931 | 0.51931 | 0.51931 | 0.0 | 0.62 Other | | 0.1008 | | | 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: 417198 ave 417198 max 417198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417198 Ave neighs/atom = 104.299 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11532.144 -11532.144 -11683.875 -11683.875 293.53387 293.53387 68576.655 68576.655 -209.20047 -209.20047 5000 -11532.223 -11532.223 -11683.701 -11683.701 293.04446 293.04446 68633.706 68633.706 -1009.4231 -1009.4231 Loop time of 85.2823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.690 hours/ns, 11.726 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.634 | 84.634 | 84.634 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.14 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.50827 | 0.50827 | 0.50827 | 0.0 | 0.60 Other | | 0.02068 | | | 0.02 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: 415260 ave 415260 max 415260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415260 Ave neighs/atom = 103.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.330068201002, Press = 474.767170819499 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11532.223 -11532.223 -11683.701 -11683.701 293.04446 293.04446 68633.706 68633.706 -1009.4231 -1009.4231 6000 -11530.33 -11530.33 -11683.873 -11683.873 297.04063 297.04063 68606.626 68606.626 -636.97084 -636.97084 Loop time of 80.8522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.459 hours/ns, 12.368 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.127 | 80.127 | 80.127 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14398 | 0.14398 | 0.14398 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54114 | 0.54114 | 0.54114 | 0.0 | 0.67 Other | | 0.0403 | | | 0.05 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: 414372 ave 414372 max 414372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414372 Ave neighs/atom = 103.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.215554376203, Press = 28.5491677751056 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11530.33 -11530.33 -11683.873 -11683.873 297.04063 297.04063 68606.626 68606.626 -636.97084 -636.97084 7000 -11534.289 -11534.289 -11684.792 -11684.792 291.15744 291.15744 68504.613 68504.613 642.26842 642.26842 Loop time of 80.9337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.482 hours/ns, 12.356 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.171 | 80.171 | 80.171 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11919 | 0.11919 | 0.11919 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.61366 | 0.61366 | 0.61366 | 0.0 | 0.76 Other | | 0.03012 | | | 0.04 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: 414972 ave 414972 max 414972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414972 Ave neighs/atom = 103.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.150771129663, Press = 25.1081391534555 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11534.289 -11534.289 -11684.792 -11684.792 291.15744 291.15744 68504.613 68504.613 642.26842 642.26842 8000 -11530.035 -11530.035 -11679.102 -11679.102 288.38087 288.38087 68551.532 68551.532 673.37454 673.37454 Loop time of 78.9686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.936 hours/ns, 12.663 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.178 | 78.178 | 78.178 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15911 | 0.15911 | 0.15911 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5309 | 0.5309 | 0.5309 | 0.0 | 0.67 Other | | 0.1005 | | | 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: 416770 ave 416770 max 416770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416770 Ave neighs/atom = 104.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.028946116623, Press = 4.73152389623824 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11530.035 -11530.035 -11679.102 -11679.102 288.38087 288.38087 68551.532 68551.532 673.37454 673.37454 9000 -11535.99 -11535.99 -11685.799 -11685.799 289.81508 289.81508 68565.078 68565.078 -286.76081 -286.76081 Loop time of 78.6121 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.837 hours/ns, 12.721 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.839 | 77.839 | 77.839 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099366 | 0.099366 | 0.099366 | 0.0 | 0.13 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.55299 | 0.55299 | 0.55299 | 0.0 | 0.70 Other | | 0.1206 | | | 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: 416376 ave 416376 max 416376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416376 Ave neighs/atom = 104.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.711236676015, Press = 2.93739540474553 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11535.99 -11535.99 -11685.799 -11685.799 289.81508 289.81508 68565.078 68565.078 -286.76081 -286.76081 10000 -11526.608 -11526.608 -11680.132 -11680.132 297.0032 297.0032 68527.353 68527.353 993.86966 993.86966 Loop time of 77.3478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.485 hours/ns, 12.929 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.818 | 76.818 | 76.818 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069115 | 0.069115 | 0.069115 | 0.0 | 0.09 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.40018 | 0.40018 | 0.40018 | 0.0 | 0.52 Other | | 0.06015 | | | 0.08 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: 415322 ave 415322 max 415322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415322 Ave neighs/atom = 103.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847015115707, Press = 6.11407681994124 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11526.608 -11526.608 -11680.132 -11680.132 297.0032 297.0032 68527.353 68527.353 993.86966 993.86966 11000 -11530.977 -11530.977 -11682.104 -11682.104 292.36605 292.36605 68668.248 68668.248 -1290.5946 -1290.5946 Loop time of 71.9556 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.988 hours/ns, 13.897 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.466 | 71.466 | 71.466 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078867 | 0.078867 | 0.078867 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34026 | 0.34026 | 0.34026 | 0.0 | 0.47 Other | | 0.07039 | | | 0.10 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: 417002 ave 417002 max 417002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417002 Ave neighs/atom = 104.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.130675451846, Press = 7.442260420176 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11530.977 -11530.977 -11682.104 -11682.104 292.36605 292.36605 68668.248 68668.248 -1290.5946 -1290.5946 12000 -11532.436 -11532.436 -11685.303 -11685.303 295.73174 295.73174 68512.614 68512.614 515.22273 515.22273 Loop time of 74.3268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.646 hours/ns, 13.454 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.727 | 73.727 | 73.727 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11915 | 0.11915 | 0.11915 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40053 | 0.40053 | 0.40053 | 0.0 | 0.54 Other | | 0.08037 | | | 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: 413560 ave 413560 max 413560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413560 Ave neighs/atom = 103.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889214006453, Press = 2.26356959352529 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11532.436 -11532.436 -11685.303 -11685.303 295.73174 295.73174 68512.614 68512.614 515.22273 515.22273 13000 -11530.324 -11530.324 -11682.359 -11682.359 294.12086 294.12086 68635.714 68635.714 -893.70726 -893.70726 Loop time of 71.8148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.949 hours/ns, 13.925 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.116 | 71.116 | 71.116 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.52 | 0.52 | 0.52 | 0.0 | 0.72 Other | | 0.02031 | | | 0.03 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: 416982 ave 416982 max 416982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416982 Ave neighs/atom = 104.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863176682892, Press = 4.56082765010097 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11530.324 -11530.324 -11682.359 -11682.359 294.12086 294.12086 68635.714 68635.714 -893.70726 -893.70726 14000 -11530.071 -11530.071 -11681.584 -11681.584 293.1115 293.1115 68500.137 68500.137 1051.2866 1051.2866 Loop time of 74.315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.643 hours/ns, 13.456 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.764 | 73.764 | 73.764 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09931 | 0.09931 | 0.09931 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39147 | 0.39147 | 0.39147 | 0.0 | 0.53 Other | | 0.06059 | | | 0.08 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: 414302 ave 414302 max 414302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414302 Ave neighs/atom = 103.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914194335286, Press = 1.96409601119542 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11530.071 -11530.071 -11681.584 -11681.584 293.1115 293.1115 68500.137 68500.137 1051.2866 1051.2866 15000 -11533.36 -11533.36 -11683.857 -11683.857 291.14848 291.14848 68668.306 68668.306 -1585.7416 -1585.7416 Loop time of 71.8317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.953 hours/ns, 13.921 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.312 | 71.312 | 71.312 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11849 | 0.11849 | 0.11849 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38054 | 0.38054 | 0.38054 | 0.0 | 0.53 Other | | 0.02025 | | | 0.03 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: 417598 ave 417598 max 417598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417598 Ave neighs/atom = 104.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924652481563, Press = 2.37995515412684 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11533.36 -11533.36 -11683.857 -11683.857 291.14848 291.14848 68668.306 68668.306 -1585.7416 -1585.7416 16000 -11530.775 -11530.775 -11682.751 -11682.751 294.00905 294.00905 68524.343 68524.343 625.85901 625.85901 Loop time of 69.2891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.247 hours/ns, 14.432 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.86 | 68.86 | 68.86 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11865 | 0.11865 | 0.11865 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29019 | 0.29019 | 0.29019 | 0.0 | 0.42 Other | | 0.02009 | | | 0.03 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: 413570 ave 413570 max 413570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413570 Ave neighs/atom = 103.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.98992637404, Press = 2.91072977121248 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11530.775 -11530.775 -11682.751 -11682.751 294.00905 294.00905 68524.343 68524.343 625.85901 625.85901 17000 -11532.322 -11532.322 -11683.42 -11683.42 292.30989 292.30989 68584.977 68584.977 -273.30407 -273.30407 Loop time of 66.5892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.497 hours/ns, 15.017 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.15 | 66.15 | 66.15 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038713 | 0.038713 | 0.038713 | 0.0 | 0.06 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.35986 | 0.35986 | 0.35986 | 0.0 | 0.54 Other | | 0.04023 | | | 0.06 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: 416980 ave 416980 max 416980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416980 Ave neighs/atom = 104.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.075926121596, Press = 0.399906504641818 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11532.322 -11532.322 -11683.42 -11683.42 292.30989 292.30989 68584.977 68584.977 -273.30407 -273.30407 18000 -11532.397 -11532.397 -11684.118 -11684.118 293.51591 293.51591 68486.455 68486.455 1016.4915 1016.4915 Loop time of 78.3197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.755 hours/ns, 12.768 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.645 | 77.645 | 77.645 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52908 | 0.52908 | 0.52908 | 0.0 | 0.68 Other | | 0.04002 | | | 0.05 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: 415668 ave 415668 max 415668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415668 Ave neighs/atom = 103.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.090937306953, Press = 4.24566105364353 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11532.397 -11532.397 -11684.118 -11684.118 293.51591 293.51591 68486.455 68486.455 1016.4915 1016.4915 19000 -11528.86 -11528.86 -11680.657 -11680.657 293.66155 293.66155 68565.711 68565.711 276.27935 276.27935 Loop time of 78.8355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.899 hours/ns, 12.685 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.386 | 78.386 | 78.386 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089029 | 0.089029 | 0.089029 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34042 | 0.34042 | 0.34042 | 0.0 | 0.43 Other | | 0.02003 | | | 0.03 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: 417318 ave 417318 max 417318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417318 Ave neighs/atom = 104.329 Neighbor list builds = 0 Danger 0 Dangerous builds = 0 flag: Temp = 273.387810228128, Press = -0.918760945889241 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11557.386 -11557.386 -11698.379 -11698.379 272.76042 272.76042 68473.907 68473.907 -668.21353 -668.21353 20000 -11549.04 -11549.04 -11694.791 -11694.791 281.96403 281.96403 68518.832 68518.832 -806.36177 -806.36177 Loop time of 75.272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.148 ns/day, 20.909 hours/ns, 13.285 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.674 | 74.674 | 74.674 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078324 | 0.078324 | 0.078324 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45817 | 0.45817 | 0.45817 | 0.0 | 0.61 Other | | 0.06154 | | | 0.08 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: 416368 ave 416368 max 416368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416368 Ave neighs/atom = 104.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.315658774599, Press = -0.64376459923764 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11549.04 -11549.04 -11694.791 -11694.791 281.96403 281.96403 68518.832 68518.832 -806.36177 -806.36177 21000 -11555.405 -11555.405 -11694.598 -11694.598 269.27855 269.27855 68492.377 68492.377 -519.70659 -519.70659 Loop time of 76.4507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.236 hours/ns, 13.080 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.793 | 75.793 | 75.793 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15876 | 0.15876 | 0.15876 | 0.0 | 0.21 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.43917 | 0.43917 | 0.43917 | 0.0 | 0.57 Other | | 0.05992 | | | 0.08 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: 415866 ave 415866 max 415866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415866 Ave neighs/atom = 103.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.341123586478, Press = 0.964026234506669 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11555.405 -11555.405 -11694.598 -11694.598 269.27855 269.27855 68492.377 68492.377 -519.70659 -519.70659 22000 -11556.289 -11556.289 -11697.664 -11697.664 273.49955 273.49955 68329.708 68329.708 1493.1952 1493.1952 Loop time of 74.5166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.699 hours/ns, 13.420 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.921 | 73.921 | 73.921 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09825 | 0.09825 | 0.09825 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43701 | 0.43701 | 0.43701 | 0.0 | 0.59 Other | | 0.06005 | | | 0.08 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: 416612 ave 416612 max 416612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416612 Ave neighs/atom = 104.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.338451413562, Press = 1.49982185969507 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11556.289 -11556.289 -11697.664 -11697.664 273.49955 273.49955 68329.708 68329.708 1493.1952 1493.1952 23000 -11550.948 -11550.948 -11692.144 -11692.144 273.15428 273.15428 68468.243 68468.243 134.75623 134.75623 Loop time of 71.9297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.980 hours/ns, 13.902 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.432 | 71.432 | 71.432 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098331 | 0.098331 | 0.098331 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37964 | 0.37964 | 0.37964 | 0.0 | 0.53 Other | | 0.01993 | | | 0.03 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: 419932 ave 419932 max 419932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419932 Ave neighs/atom = 104.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.280680160994, Press = -1.19076664210306 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11550.948 -11550.948 -11692.144 -11692.144 273.15428 273.15428 68468.243 68468.243 134.75623 134.75623 24000 -11556.514 -11556.514 -11698.299 -11698.299 274.29286 274.29286 68471.603 68471.603 -617.53943 -617.53943 Loop time of 69.4891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.303 hours/ns, 14.391 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.921 | 68.921 | 68.921 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077919 | 0.077919 | 0.077919 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47053 | 0.47053 | 0.47053 | 0.0 | 0.68 Other | | 0.01984 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: host: 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: 420580 ave 420580 max 420580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420580 Ave neighs/atom = 105.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.992856046929, Press = -1.29345388328608 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11571.335 -11571.335 -11703.595 -11703.595 255.86745 255.86745 68369.921 68369.921 30.014994 30.014994 25000 -11577.256 -11577.256 -11706.843 -11706.843 250.69417 250.69417 68390.549 68390.549 -684.99636 -684.99636 Loop time of 70.1481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.486 hours/ns, 14.256 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.605 | 69.605 | 69.605 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076348 | 0.076348 | 0.076348 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44737 | 0.44737 | 0.44737 | 0.0 | 0.64 Other | | 0.01982 | | | 0.03 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: 418864 ave 418864 max 418864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418864 Ave neighs/atom = 104.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.007734254006, Press = -1.4021237116504 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11577.256 -11577.256 -11706.843 -11706.843 250.69417 250.69417 68390.549 68390.549 -684.99636 -684.99636 26000 -11570.942 -11570.942 -11703.176 -11703.176 255.8165 255.8165 68387.404 68387.404 -98.536021 -98.536021 Loop time of 69.4812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.300 hours/ns, 14.392 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.965 | 68.965 | 68.965 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098022 | 0.098022 | 0.098022 | 0.0 | 0.14 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.35836 | 0.35836 | 0.35836 | 0.0 | 0.52 Other | | 0.05994 | | | 0.09 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: 417974 ave 417974 max 417974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417974 Ave neighs/atom = 104.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.057626802143, Press = -1.16948503810387 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11570.942 -11570.942 -11703.176 -11703.176 255.8165 255.8165 68387.404 68387.404 -98.536021 -98.536021 27000 -11572.551 -11572.551 -11705.681 -11705.681 257.54817 257.54817 68433.592 68433.592 -1095.3933 -1095.3933 Loop time of 69.9253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.236 ns/day, 19.424 hours/ns, 14.301 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.351 | 69.351 | 69.351 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13831 | 0.13831 | 0.13831 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35611 | 0.35611 | 0.35611 | 0.0 | 0.51 Other | | 0.08014 | | | 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: 418372 ave 418372 max 418372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418372 Ave neighs/atom = 104.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.051478330135, Press = -0.972243515176665 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11572.551 -11572.551 -11705.681 -11705.681 257.54817 257.54817 68433.592 68433.592 -1095.3933 -1095.3933 28000 -11577.976 -11577.976 -11709.547 -11709.547 254.53386 254.53386 68415.678 68415.678 -1274.9742 -1274.9742 Loop time of 70.1502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.486 hours/ns, 14.255 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.592 | 69.592 | 69.592 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098037 | 0.098037 | 0.098037 | 0.0 | 0.14 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42016 | 0.42016 | 0.42016 | 0.0 | 0.60 Other | | 0.03989 | | | 0.06 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: 416952 ave 416952 max 416952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416952 Ave neighs/atom = 104.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.009612240024, Press = -2.74499405093141 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11577.976 -11577.976 -11709.547 -11709.547 254.53386 254.53386 68415.678 68415.678 -1274.9742 -1274.9742 29000 -11569.281 -11569.281 -11701.384 -11701.384 255.56247 255.56247 68504.137 68504.137 -1583.7982 -1583.7982 Loop time of 70.2856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.524 hours/ns, 14.228 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.788 | 69.788 | 69.788 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07836 | 0.07836 | 0.07836 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37913 | 0.37913 | 0.37913 | 0.0 | 0.54 Other | | 0.03985 | | | 0.06 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: 416998 ave 416998 max 416998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416998 Ave neighs/atom = 104.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.056957899199, Press = -0.86388144214505 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11569.281 -11569.281 -11701.384 -11701.384 255.56247 255.56247 68504.137 68504.137 -1583.7982 -1583.7982 30000 -11578.311 -11578.311 -11706.365 -11706.365 247.73029 247.73029 68387.95 68387.95 -585.87241 -585.87241 Loop time of 69.5489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.319 hours/ns, 14.378 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.101 | 69.101 | 69.101 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078876 | 0.078876 | 0.078876 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32908 | 0.32908 | 0.32908 | 0.0 | 0.47 Other | | 0.03996 | | | 0.06 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: 415438 ave 415438 max 415438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415438 Ave neighs/atom = 103.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.07187915358, Press = -0.449245182073534 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11578.311 -11578.311 -11706.365 -11706.365 247.73029 247.73029 68387.95 68387.95 -585.87241 -585.87241 31000 -11573.905 -11573.905 -11705.126 -11705.126 253.85709 253.85709 68419.889 68419.889 -841.67004 -841.67004 Loop time of 68.4149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.004 hours/ns, 14.617 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.86 | 67.86 | 67.86 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05787 | 0.05787 | 0.05787 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.457 | 0.457 | 0.457 | 0.0 | 0.67 Other | | 0.04028 | | | 0.06 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: 418288 ave 418288 max 418288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418288 Ave neighs/atom = 104.572 Neighbor list builds = 0 Dangerous builds = 0 68354.825892245 LAMMPS calculation completed