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 = 4.07372 4.07372 4.07372 Created orthogonal box = (0 0 0) to (40.7372 40.7372 40.7372) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000464916 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 67604.0832326439 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12095.949 -12095.949 -12268.158 -12268.158 333.15 333.15 67604.083 67604.083 2720.8214 2720.8214 1000 -11893.832 -11893.832 -12075.878 -12075.878 352.1794 352.1794 70055.719 70055.719 -549.10842 -549.10842 Loop time of 62.3291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.386 ns/day, 17.314 hours/ns, 16.044 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.481 | 61.481 | 61.481 | 0.0 | 98.64 Neigh | 0.23358 | 0.23358 | 0.23358 | 0.0 | 0.37 Comm | 0.1551 | 0.1551 | 0.1551 | 0.0 | 0.25 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41811 | 0.41811 | 0.41811 | 0.0 | 0.67 Other | | 0.04158 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 766456 ave 766456 max 766456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766456 Ave neighs/atom = 191.614 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11893.832 -11893.832 -12075.878 -12075.878 352.1794 352.1794 70055.719 70055.719 -549.10842 -549.10842 2000 -11914.753 -11914.753 -12084.245 -12084.245 327.89408 327.89408 69881.034 69881.034 -28.99093 -28.99093 Loop time of 60.2334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.731 hours/ns, 16.602 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.574 | 59.574 | 59.574 | 0.0 | 98.91 Neigh | 0.065775 | 0.065775 | 0.065775 | 0.0 | 0.11 Comm | 0.054468 | 0.054468 | 0.054468 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.47722 | 0.47722 | 0.47722 | 0.0 | 0.79 Other | | 0.06199 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 769522 ave 769522 max 769522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769522 Ave neighs/atom = 192.381 Neighbor list builds = 1 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11914.753 -11914.753 -12084.245 -12084.245 327.89408 327.89408 69881.034 69881.034 -28.99093 -28.99093 3000 -11905.291 -11905.291 -12078.16 -12078.16 334.42572 334.42572 69894.742 69894.742 278.5555 278.5555 Loop time of 56.6118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.526 ns/day, 15.726 hours/ns, 17.664 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.999 | 55.999 | 55.999 | 0.0 | 98.92 Neigh | 0.08784 | 0.08784 | 0.08784 | 0.0 | 0.16 Comm | 0.1557 | 0.1557 | 0.1557 | 0.0 | 0.28 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.30761 | 0.30761 | 0.30761 | 0.0 | 0.54 Other | | 0.06206 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768980 ave 768980 max 768980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768980 Ave neighs/atom = 192.245 Neighbor list builds = 2 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11905.291 -11905.291 -12078.16 -12078.16 334.42572 334.42572 69894.742 69894.742 278.5555 278.5555 4000 -11911.047 -11911.047 -12083.337 -12083.337 333.30696 333.30696 69924.581 69924.581 -306.40218 -306.40218 Loop time of 58.7489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.319 hours/ns, 17.022 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.215 | 58.215 | 58.215 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.26 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.31683 | 0.31683 | 0.31683 | 0.0 | 0.54 Other | | 0.06209 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768810 ave 768810 max 768810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768810 Ave neighs/atom = 192.202 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11911.047 -11911.047 -12083.337 -12083.337 333.30696 333.30696 69924.581 69924.581 -306.40218 -306.40218 5000 -11906.549 -11906.549 -12081.337 -12081.337 338.13819 338.13819 69982.172 69982.172 -397.13252 -397.13252 Loop time of 66.5319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.481 hours/ns, 15.030 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 | 65.961 | 65.961 | 65.961 | 0.0 | 99.14 Neigh | 0.066245 | 0.066245 | 0.066245 | 0.0 | 0.10 Comm | 0.12566 | 0.12566 | 0.12566 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35765 | 0.35765 | 0.35765 | 0.0 | 0.54 Other | | 0.02182 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768914 ave 768914 max 768914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768914 Ave neighs/atom = 192.228 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 339.097812233523, Press = 212.206961387396 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11906.549 -11906.549 -12081.337 -12081.337 338.13819 338.13819 69982.172 69982.172 -397.13252 -397.13252 6000 -11912.14 -11912.14 -12084.113 -12084.113 332.69386 332.69386 69754.32 69754.32 849.64906 849.64906 Loop time of 63.5633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.656 hours/ns, 15.732 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 | 62.993 | 62.993 | 62.993 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094743 | 0.094743 | 0.094743 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45342 | 0.45342 | 0.45342 | 0.0 | 0.71 Other | | 0.02251 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768342 ave 768342 max 768342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768342 Ave neighs/atom = 192.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881126484626, Press = 12.2768716283065 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11912.14 -11912.14 -12084.113 -12084.113 332.69386 332.69386 69754.32 69754.32 849.64906 849.64906 7000 -11905.622 -11905.622 -12078.967 -12078.967 335.34684 335.34684 69944.448 69944.448 -67.159158 -67.159158 Loop time of 63.8272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.730 hours/ns, 15.667 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.027 | 63.027 | 63.027 | 0.0 | 98.75 Neigh | 0.21425 | 0.21425 | 0.21425 | 0.0 | 0.34 Comm | 0.11612 | 0.11612 | 0.11612 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38571 | 0.38571 | 0.38571 | 0.0 | 0.60 Other | | 0.08413 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768786 ave 768786 max 768786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768786 Ave neighs/atom = 192.196 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.265580940655, Press = -22.5516109643836 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11905.622 -11905.622 -12078.967 -12078.967 335.34684 335.34684 69944.448 69944.448 -67.159158 -67.159158 8000 -11914.917 -11914.917 -12082.696 -12082.696 324.57966 324.57966 69969.211 69969.211 -613.80292 -613.80292 Loop time of 60.2065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.724 hours/ns, 16.609 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.637 | 59.637 | 59.637 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094905 | 0.094905 | 0.094905 | 0.0 | 0.16 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.4022 | 0.4022 | 0.4022 | 0.0 | 0.67 Other | | 0.07199 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768734 ave 768734 max 768734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768734 Ave neighs/atom = 192.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.105744948716, Press = 4.54694145131049 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11914.917 -11914.917 -12082.696 -12082.696 324.57966 324.57966 69969.211 69969.211 -613.80292 -613.80292 9000 -11905.919 -11905.919 -12078.16 -12078.16 333.21231 333.21231 69853.847 69853.847 585.98882 585.98882 Loop time of 54.5117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.142 hours/ns, 18.345 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.002 | 54.002 | 54.002 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095099 | 0.095099 | 0.095099 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3929 | 0.3929 | 0.3929 | 0.0 | 0.72 Other | | 0.02217 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768148 ave 768148 max 768148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768148 Ave neighs/atom = 192.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.079135983081, Press = 7.67838898677302 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11905.919 -11905.919 -12078.16 -12078.16 333.21231 333.21231 69853.847 69853.847 585.98882 585.98882 10000 -11912.346 -11912.346 -12082.641 -12082.641 329.44732 329.44732 69818.943 69818.943 499.20061 499.20061 Loop time of 57.2343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.898 hours/ns, 17.472 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.655 | 56.655 | 56.655 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17507 | 0.17507 | 0.17507 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35162 | 0.35162 | 0.35162 | 0.0 | 0.61 Other | | 0.05248 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 769164 ave 769164 max 769164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769164 Ave neighs/atom = 192.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.248782734067, Press = -4.60187417341711 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11912.346 -11912.346 -12082.641 -12082.641 329.44732 329.44732 69818.943 69818.943 499.20061 499.20061 11000 -11903.974 -11903.974 -12076.433 -12076.433 333.633 333.633 70026.529 70026.529 -509.60559 -509.60559 Loop time of 55.6973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.471 hours/ns, 17.954 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.095 | 55.095 | 55.095 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18525 | 0.18525 | 0.18525 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37441 | 0.37441 | 0.37441 | 0.0 | 0.67 Other | | 0.04233 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 769614 ave 769614 max 769614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769614 Ave neighs/atom = 192.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.234935772194, Press = -1.49348620810682 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11903.974 -11903.974 -12076.433 -12076.433 333.633 333.633 70026.529 70026.529 -509.60559 -509.60559 12000 -11910.798 -11910.798 -12082.86 -12082.86 332.86563 332.86563 69924.235 69924.235 -317.76024 -317.76024 Loop time of 51.1507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.689 ns/day, 14.209 hours/ns, 19.550 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.673 | 50.673 | 50.673 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28091 | 0.28091 | 0.28091 | 0.0 | 0.55 Other | | 0.04238 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 767402 ave 767402 max 767402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767402 Ave neighs/atom = 191.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.26934578596, Press = 5.49440640982367 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11910.798 -11910.798 -12082.86 -12082.86 332.86563 332.86563 69924.235 69924.235 -317.76024 -317.76024 13000 -11908.457 -11908.457 -12080.846 -12080.846 333.49962 333.49962 69811.819 69811.819 658.7226 658.7226 Loop time of 48.3014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.789 ns/day, 13.417 hours/ns, 20.703 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 | 47.883 | 47.883 | 47.883 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094541 | 0.094541 | 0.094541 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27206 | 0.27206 | 0.27206 | 0.0 | 0.56 Other | | 0.05216 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768530 ave 768530 max 768530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768530 Ave neighs/atom = 192.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.532565171182, Press = -0.251624890712363 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11908.457 -11908.457 -12080.846 -12080.846 333.49962 333.49962 69811.819 69811.819 658.7226 658.7226 14000 -11910.942 -11910.942 -12081.197 -12081.197 329.37015 329.37015 69956.561 69956.561 -380.27968 -380.27968 Loop time of 49.5168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.745 ns/day, 13.755 hours/ns, 20.195 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 | 48.96 | 48.96 | 48.96 | 0.0 | 98.87 Neigh | 0.045737 | 0.045737 | 0.045737 | 0.0 | 0.09 Comm | 0.096114 | 0.096114 | 0.096114 | 0.0 | 0.19 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.313 | 0.313 | 0.313 | 0.0 | 0.63 Other | | 0.1023 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768142 ave 768142 max 768142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768142 Ave neighs/atom = 192.036 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.572575437656, Press = -3.11643850310635 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11910.942 -11910.942 -12081.197 -12081.197 329.37015 329.37015 69956.561 69956.561 -380.27968 -380.27968 15000 -11915.069 -11915.069 -12082.557 -12082.557 324.01665 324.01665 70030.421 70030.421 -958.24547 -958.24547 Loop time of 46.2945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.866 ns/day, 12.860 hours/ns, 21.601 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.856 | 45.856 | 45.856 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074831 | 0.074831 | 0.074831 | 0.0 | 0.16 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.34205 | 0.34205 | 0.34205 | 0.0 | 0.74 Other | | 0.02178 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768306 ave 768306 max 768306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768306 Ave neighs/atom = 192.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54904081193, Press = 1.86442248985398 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11915.069 -11915.069 -12082.557 -12082.557 324.01665 324.01665 70030.421 70030.421 -958.24547 -958.24547 16000 -11904.755 -11904.755 -12076.959 -12076.959 333.13864 333.13864 69831.982 69831.982 786.99745 786.99745 Loop time of 49.3893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.719 hours/ns, 20.247 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.847 | 48.847 | 48.847 | 0.0 | 98.90 Neigh | 0.14751 | 0.14751 | 0.14751 | 0.0 | 0.30 Comm | 0.10089 | 0.10089 | 0.10089 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25236 | 0.25236 | 0.25236 | 0.0 | 0.51 Other | | 0.04192 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768200 ave 768200 max 768200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768200 Ave neighs/atom = 192.05 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.536063902022, Press = 1.67666186039469 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11904.755 -11904.755 -12076.959 -12076.959 333.13864 333.13864 69831.982 69831.982 786.99745 786.99745 17000 -11908.222 -11908.222 -12079.799 -12079.799 331.92865 331.92865 69866.377 69866.377 363.47966 363.47966 Loop time of 45.0555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.515 hours/ns, 22.195 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.57 | 44.57 | 44.57 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074776 | 0.074776 | 0.074776 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36888 | 0.36888 | 0.36888 | 0.0 | 0.82 Other | | 0.04207 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 769416 ave 769416 max 769416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769416 Ave neighs/atom = 192.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.559474556354, Press = -0.665635766438931 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11908.222 -11908.222 -12079.799 -12079.799 331.92865 331.92865 69866.377 69866.377 363.47966 363.47966 18000 -11908.798 -11908.798 -12082.463 -12082.463 335.96537 335.96537 69938.565 69938.565 -296.39114 -296.39114 Loop time of 45.1306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.536 hours/ns, 22.158 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.605 | 44.605 | 44.605 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13562 | 0.13562 | 0.13562 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36738 | 0.36738 | 0.36738 | 0.0 | 0.81 Other | | 0.02236 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 769132 ave 769132 max 769132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769132 Ave neighs/atom = 192.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.644533859489, Press = 0.369940804224426 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11908.798 -11908.798 -12082.463 -12082.463 335.96537 335.96537 69938.565 69938.565 -296.39114 -296.39114 19000 -11910.14 -11910.14 -12081.267 -12081.267 331.05642 331.05642 69887.166 69887.166 137.5384 137.5384 Loop time of 48.2793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.790 ns/day, 13.411 hours/ns, 20.713 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.812 | 47.812 | 47.812 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074651 | 0.074651 | 0.074651 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3307 | 0.3307 | 0.3307 | 0.0 | 0.68 Other | | 0.06207 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768402 ave 768402 max 768402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768402 Ave neighs/atom = 192.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.694044086271, Press = 1.12918206538433 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11910.14 -11910.14 -12081.267 -12081.267 331.05642 331.05642 69887.166 69887.166 137.5384 137.5384 20000 -11908.605 -11908.605 -12081.387 -12081.387 334.25866 334.25866 69839.123 69839.123 512.31901 512.31901 Loop time of 51.1314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.203 hours/ns, 19.557 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.558 | 50.558 | 50.558 | 0.0 | 98.88 Neigh | 0.044309 | 0.044309 | 0.044309 | 0.0 | 0.09 Comm | 0.054518 | 0.054518 | 0.054518 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43254 | 0.43254 | 0.43254 | 0.0 | 0.85 Other | | 0.04186 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768264 ave 768264 max 768264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768264 Ave neighs/atom = 192.066 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.717424306465, Press = 0.339344377399644 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11908.605 -11908.605 -12081.387 -12081.387 334.25866 334.25866 69839.123 69839.123 512.31901 512.31901 21000 -11908.603 -11908.603 -12080.389 -12080.389 332.33215 332.33215 69887.562 69887.562 260.30531 260.30531 Loop time of 59.2113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.448 hours/ns, 16.889 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.411 | 58.411 | 58.411 | 0.0 | 98.65 Neigh | 0.15428 | 0.15428 | 0.15428 | 0.0 | 0.26 Comm | 0.15466 | 0.15466 | 0.15466 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46962 | 0.46962 | 0.46962 | 0.0 | 0.79 Other | | 0.02125 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768340 ave 768340 max 768340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768340 Ave neighs/atom = 192.085 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.579049285396, Press = -2.33304338214143 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11908.603 -11908.603 -12080.389 -12080.389 332.33215 332.33215 69887.562 69887.562 260.30531 260.30531 22000 -11912.275 -11912.275 -12084.015 -12084.015 332.24399 332.24399 70027.44 70027.44 -920.54818 -920.54818 Loop time of 55.8867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.524 hours/ns, 17.893 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.273 | 55.273 | 55.273 | 0.0 | 98.90 Neigh | 0.045244 | 0.045244 | 0.045244 | 0.0 | 0.08 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 0.20 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.37331 | 0.37331 | 0.37331 | 0.0 | 0.67 Other | | 0.08164 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768524 ave 768524 max 768524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768524 Ave neighs/atom = 192.131 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.526286208927, Press = -0.152739269844871 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11912.275 -11912.275 -12084.015 -12084.015 332.24399 332.24399 70027.44 70027.44 -920.54818 -920.54818 23000 -11907.885 -11907.885 -12082.543 -12082.543 337.88893 337.88893 69915.607 69915.607 -95.868347 -95.868347 Loop time of 63.3975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.610 hours/ns, 15.773 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 | 62.782 | 62.782 | 62.782 | 0.0 | 99.03 Neigh | 0.046223 | 0.046223 | 0.046223 | 0.0 | 0.07 Comm | 0.10439 | 0.10439 | 0.10439 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38388 | 0.38388 | 0.38388 | 0.0 | 0.61 Other | | 0.08126 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 770338 ave 770338 max 770338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770338 Ave neighs/atom = 192.584 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.427214954591, Press = 2.06005265128558 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11907.885 -11907.885 -12082.543 -12082.543 337.88893 337.88893 69915.607 69915.607 -95.868347 -95.868347 24000 -11909.607 -11909.607 -12080.585 -12080.585 330.76796 330.76796 69820.888 69820.888 647.14136 647.14136 Loop time of 62.7955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.443 hours/ns, 15.925 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.134 | 62.134 | 62.134 | 0.0 | 98.95 Neigh | 0.13088 | 0.13088 | 0.13088 | 0.0 | 0.21 Comm | 0.10451 | 0.10451 | 0.10451 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3645 | 0.3645 | 0.3645 | 0.0 | 0.58 Other | | 0.06129 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 767884 ave 767884 max 767884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767884 Ave neighs/atom = 191.971 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 333.43045976281, Press = 0.240646778304621 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11909.607 -11909.607 -12080.585 -12080.585 330.76796 330.76796 69820.888 69820.888 647.14136 647.14136 25000 -11904.932 -11904.932 -12079.724 -12079.724 338.14712 338.14712 69975.926 69975.926 -278.8557 -278.8557 Loop time of 60.331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.759 hours/ns, 16.575 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 | 59.787 | 59.787 | 59.787 | 0.0 | 99.10 Neigh | 0.06264 | 0.06264 | 0.06264 | 0.0 | 0.10 Comm | 0.10412 | 0.10412 | 0.10412 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3557 | 0.3557 | 0.3557 | 0.0 | 0.59 Other | | 0.02123 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768460 ave 768460 max 768460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768460 Ave neighs/atom = 192.115 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.498452371622, Press = -0.111729742190336 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11904.932 -11904.932 -12079.724 -12079.724 338.14712 338.14712 69975.926 69975.926 -278.8557 -278.8557 26000 -11909.627 -11909.627 -12080.687 -12080.687 330.92729 330.92729 69861.588 69861.588 373.33431 373.33431 Loop time of 55.7404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.483 hours/ns, 17.940 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.25 | 55.25 | 55.25 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33577 | 0.33577 | 0.33577 | 0.0 | 0.60 Other | | 0.04131 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768218 ave 768218 max 768218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768218 Ave neighs/atom = 192.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503411859006, Press = 0.524364786183237 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11909.627 -11909.627 -12080.687 -12080.687 330.92729 330.92729 69861.588 69861.588 373.33431 373.33431 27000 -11905.598 -11905.598 -12081.024 -12081.024 339.37388 339.37388 69910.433 69910.433 21.585891 21.585891 Loop time of 52.2055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.502 hours/ns, 19.155 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.637 | 51.637 | 51.637 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14342 | 0.14342 | 0.14342 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38435 | 0.38435 | 0.38435 | 0.0 | 0.74 Other | | 0.04107 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 769470 ave 769470 max 769470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769470 Ave neighs/atom = 192.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.470004769152, Press = -0.702255280176337 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11905.598 -11905.598 -12081.024 -12081.024 339.37388 339.37388 69910.433 69910.433 21.585891 21.585891 28000 -11910.617 -11910.617 -12081.383 -12081.383 330.35753 330.35753 70134.069 70134.069 -1596.2809 -1596.2809 Loop time of 50.164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.934 hours/ns, 19.935 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.386 | 49.386 | 49.386 | 0.0 | 98.45 Neigh | 0.1094 | 0.1094 | 0.1094 | 0.0 | 0.22 Comm | 0.1131 | 0.1131 | 0.1131 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51432 | 0.51432 | 0.51432 | 0.0 | 1.03 Other | | 0.04123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768446 ave 768446 max 768446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768446 Ave neighs/atom = 192.112 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 333.406058412138, Press = -0.458158747020896 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11910.617 -11910.617 -12081.383 -12081.383 330.35753 330.35753 70134.069 70134.069 -1596.2809 -1596.2809 29000 -11907.449 -11907.449 -12082.653 -12082.653 338.94282 338.94282 69894.015 69894.015 33.753198 33.753198 Loop time of 48.6699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.519 hours/ns, 20.547 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.812 | 47.812 | 47.812 | 0.0 | 98.24 Neigh | 0.25956 | 0.25956 | 0.25956 | 0.0 | 0.53 Comm | 0.17378 | 0.17378 | 0.17378 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38408 | 0.38408 | 0.38408 | 0.0 | 0.79 Other | | 0.0407 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 767298 ave 767298 max 767298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767298 Ave neighs/atom = 191.825 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.318836518871, Press = 2.97253079641421 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11907.449 -11907.449 -12082.653 -12082.653 338.94282 338.94282 69894.015 69894.015 33.753198 33.753198 30000 -11909.983 -11909.983 -12082.291 -12082.291 333.3413 333.3413 69848.697 69848.697 357.99348 357.99348 Loop time of 51.1817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.217 hours/ns, 19.538 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.546 | 50.546 | 50.546 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13212 | 0.13212 | 0.13212 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44269 | 0.44269 | 0.44269 | 0.0 | 0.86 Other | | 0.06097 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768916 ave 768916 max 768916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768916 Ave neighs/atom = 192.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.317490614315, Press = -0.262475799734648 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11909.983 -11909.983 -12082.291 -12082.291 333.3413 333.3413 69848.697 69848.697 357.99348 357.99348 31000 -11906.874 -11906.874 -12079.642 -12079.642 334.23116 334.23116 69947.791 69947.791 -188.81697 -188.81697 Loop time of 56.2685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.630 hours/ns, 17.772 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 | 55.75 | 55.75 | 55.75 | 0.0 | 99.08 Neigh | 0.044467 | 0.044467 | 0.044467 | 0.0 | 0.08 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28023 | 0.28023 | 0.28023 | 0.0 | 0.50 Other | | 0.08105 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 769010 ave 769010 max 769010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769010 Ave neighs/atom = 192.252 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.313870866132, Press = -0.214636177991111 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11906.874 -11906.874 -12079.642 -12079.642 334.23116 334.23116 69947.791 69947.791 -188.81697 -188.81697 32000 -11909.791 -11909.791 -12081.714 -12081.714 332.59642 332.59642 69886.761 69886.761 35.600409 35.600409 Loop time of 51.6867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.672 ns/day, 14.357 hours/ns, 19.347 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.101 | 51.101 | 51.101 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10449 | 0.10449 | 0.10449 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46031 | 0.46031 | 0.46031 | 0.0 | 0.89 Other | | 0.02088 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 768480 ave 768480 max 768480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768480 Ave neighs/atom = 192.12 Neighbor list builds = 0 Dangerous builds = 0 69911.952873629 LAMMPS calculation completed