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 = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000411987 secs Initial system volume: 66430.1285195946 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66430.129 66430.129 2768.9145 2768.9145 1000 -13038.934 -13038.934 -13215.57 -13215.57 341.71408 341.71408 69842.424 69842.424 -570.12671 -570.12671 Loop time of 37.0846 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.301 hours/ns, 26.965 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.865 | 35.865 | 35.865 | 0.0 | 96.71 Neigh | 0.33294 | 0.33294 | 0.33294 | 0.0 | 0.90 Comm | 0.21119 | 0.21119 | 0.21119 | 0.0 | 0.57 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.56482 | 0.56482 | 0.56482 | 0.0 | 1.52 Other | | 0.1107 | | | 0.30 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: 422310 ave 422310 max 422310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422310 Ave neighs/atom = 105.578 Neighbor list builds = 6 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 -13038.934 -13038.934 -13215.57 -13215.57 341.71408 341.71408 69842.424 69842.424 -570.12671 -570.12671 2000 -13039.278 -13039.278 -13214.169 -13214.169 338.33768 338.33768 69883.309 69883.309 15.382757 15.382757 Loop time of 38.9232 on 1 procs for 1000 steps with 4000 atoms Performance: 2.220 ns/day, 10.812 hours/ns, 25.692 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.524 | 37.524 | 37.524 | 0.0 | 96.41 Neigh | 0.60683 | 0.60683 | 0.60683 | 0.0 | 1.56 Comm | 0.13104 | 0.13104 | 0.13104 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.61197 | 0.61197 | 0.61197 | 0.0 | 1.57 Other | | 0.04922 | | | 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: 419854 ave 419854 max 419854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419854 Ave neighs/atom = 104.963 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 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 -13039.278 -13039.278 -13214.169 -13214.169 338.33768 338.33768 69883.309 69883.309 15.382757 15.382757 3000 -13036.135 -13036.135 -13210.462 -13210.462 337.24732 337.24732 70045.898 70045.898 183.22853 183.22853 Loop time of 38.5346 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.704 hours/ns, 25.951 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.961 | 36.961 | 36.961 | 0.0 | 95.92 Neigh | 0.63201 | 0.63201 | 0.63201 | 0.0 | 1.64 Comm | 0.10098 | 0.10098 | 0.10098 | 0.0 | 0.26 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.76201 | 0.76201 | 0.76201 | 0.0 | 1.98 Other | | 0.07899 | | | 0.20 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: 418520 ave 418520 max 418520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418520 Ave neighs/atom = 104.63 Neighbor list builds = 10 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 -13036.135 -13036.135 -13210.462 -13210.462 337.24732 337.24732 70045.898 70045.898 183.22853 183.22853 4000 -13042.658 -13042.658 -13215.1 -13215.1 333.60141 333.60141 69904.635 69904.635 -152.47213 -152.47213 Loop time of 38.3624 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.656 hours/ns, 26.067 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.726 | 36.726 | 36.726 | 0.0 | 95.73 Neigh | 0.72363 | 0.72363 | 0.72363 | 0.0 | 1.89 Comm | 0.13119 | 0.13119 | 0.13119 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.70236 | 0.70236 | 0.70236 | 0.0 | 1.83 Other | | 0.07906 | | | 0.21 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: 419496 ave 419496 max 419496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419496 Ave neighs/atom = 104.874 Neighbor list builds = 10 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 -13042.658 -13042.658 -13215.1 -13215.1 333.60141 333.60141 69904.635 69904.635 -152.47213 -152.47213 5000 -13036.594 -13036.594 -13206.885 -13206.885 329.43819 329.43819 70231.629 70231.629 -699.40221 -699.40221 Loop time of 38.2995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.639 hours/ns, 26.110 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.845 | 36.845 | 36.845 | 0.0 | 96.20 Neigh | 0.57126 | 0.57126 | 0.57126 | 0.0 | 1.49 Comm | 0.19104 | 0.19104 | 0.19104 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.64321 | 0.64321 | 0.64321 | 0.0 | 1.68 Other | | 0.04911 | | | 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: 418882 ave 418882 max 418882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418882 Ave neighs/atom = 104.721 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 328.624362001436, Press = 196.545997138593 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 -13036.594 -13036.594 -13206.885 -13206.885 329.43819 329.43819 70231.629 70231.629 -699.40221 -699.40221 6000 -13041.469 -13041.469 -13212.892 -13212.892 331.6285 331.6285 69929.998 69929.998 76.948977 76.948977 Loop time of 38.3598 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.655 hours/ns, 26.069 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.869 | 36.869 | 36.869 | 0.0 | 96.11 Neigh | 0.69304 | 0.69304 | 0.69304 | 0.0 | 1.81 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 0.26 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.64717 | 0.64717 | 0.64717 | 0.0 | 1.69 Other | | 0.04898 | | | 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: 420330 ave 420330 max 420330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420330 Ave neighs/atom = 105.082 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.273451458388, Press = 20.5245664045741 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 -13041.469 -13041.469 -13212.892 -13212.892 331.6285 331.6285 69929.998 69929.998 76.948977 76.948977 7000 -13032.81 -13032.81 -13203.396 -13203.396 330.01101 330.01101 70083.159 70083.159 368.8575 368.8575 Loop time of 38.0605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.572 hours/ns, 26.274 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.429 | 36.429 | 36.429 | 0.0 | 95.71 Neigh | 0.63505 | 0.63505 | 0.63505 | 0.0 | 1.67 Comm | 0.28144 | 0.28144 | 0.28144 | 0.0 | 0.74 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.69671 | 0.69671 | 0.69671 | 0.0 | 1.83 Other | | 0.01874 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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 0ullNghs: 424700 ave 424700 max 424700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424700 Ave neighs/atom = 106.175 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.166704587514, Press = 22.2638082649384 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 -13075.269 -13075.269 -13236.016 -13236.016 310.97461 310.97461 69499.718 69499.718 -1248.1099 -1248.1099 8000 -13075.392 -13075.392 -13234.647 -13234.647 308.08822 308.08822 69408.764 69408.764 -278.10389 -278.10389 Loop time of 37.8636 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.518 hours/ns, 26.411 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.416 | 36.416 | 36.416 | 0.0 | 96.18 Neigh | 0.59074 | 0.59074 | 0.59074 | 0.0 | 1.56 Comm | 0.20088 | 0.20088 | 0.20088 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.54655 | 0.54655 | 0.54655 | 0.0 | 1.44 Other | | 0.1094 | | | 0.29 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: 424316 ave 424316 max 424316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424316 Ave neighs/atom = 106.079 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.167633636109, Press = -5.89737605331315 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 -13075.392 -13075.392 -13234.647 -13234.647 308.08822 308.08822 69408.764 69408.764 -278.10389 -278.10389 9000 -13071.676 -13071.676 -13236.345 -13236.345 318.56357 318.56357 69367.203 69367.203 -129.08908 -129.08908 Loop time of 38.3418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.253 ns/day, 10.650 hours/ns, 26.081 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.962 | 36.962 | 36.962 | 0.0 | 96.40 Neigh | 0.49873 | 0.49873 | 0.49873 | 0.0 | 1.30 Comm | 0.21217 | 0.21217 | 0.21217 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55869 | 0.55869 | 0.55869 | 0.0 | 1.46 Other | | 0.1102 | | | 0.29 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: 425236 ave 425236 max 425236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425236 Ave neighs/atom = 106.309 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.359530590403, Press = -0.802965013933972 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 -13071.676 -13071.676 -13236.345 -13236.345 318.56357 318.56357 69367.203 69367.203 -129.08908 -129.08908 10000 -13078.15 -13078.15 -13240.295 -13240.295 313.68045 313.68045 69164.571 69164.571 1133.8068 1133.8068 Loop time of 39.1183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.209 ns/day, 10.866 hours/ns, 25.563 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.709 | 37.709 | 37.709 | 0.0 | 96.40 Neigh | 0.52885 | 0.52885 | 0.52885 | 0.0 | 1.35 Comm | 0.10139 | 0.10139 | 0.10139 | 0.0 | 0.26 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.69891 | 0.69891 | 0.69891 | 0.0 | 1.79 Other | | 0.07964 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 425556 ave 425556 max 425556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425556 Ave neighs/atom = 106.389 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.303304140502, Press = -1.78634103499923 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 -13078.15 -13078.15 -13240.295 -13240.295 313.68045 313.68045 69164.571 69164.571 1133.8068 1133.8068 11000 -13077.751 -13077.751 -13238.525 -13238.525 311.02693 311.02693 69319.453 69319.453 -291.32554 -291.32554 Loop time of 37.7662 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.491 hours/ns, 26.479 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.494 | 36.494 | 36.494 | 0.0 | 96.63 Neigh | 0.60501 | 0.60501 | 0.60501 | 0.0 | 1.60 Comm | 0.091325 | 0.091325 | 0.091325 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55671 | 0.55671 | 0.55671 | 0.0 | 1.47 Other | | 0.0192 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 425468 ave 425468 max 425468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425468 Ave neighs/atom = 106.367 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.25502915746, Press = -1.18964474322174 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 -13077.751 -13077.751 -13238.525 -13238.525 311.02693 311.02693 69319.453 69319.453 -291.32554 -291.32554 12000 -13073.309 -13073.309 -13233.342 -13233.342 309.59489 309.59489 69556.969 69556.969 -680.71535 -680.71535 Loop time of 37.7585 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.488 hours/ns, 26.484 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.214 | 36.214 | 36.214 | 0.0 | 95.91 Neigh | 0.5258 | 0.5258 | 0.5258 | 0.0 | 1.39 Comm | 0.19136 | 0.19136 | 0.19136 | 0.0 | 0.51 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.74768 | 0.74768 | 0.74768 | 0.0 | 1.98 Other | | 0.07932 | | | 0.21 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: 425332 ave 425332 max 425332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425332 Ave neighs/atom = 106.333 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.241928969719, Press = 2.45159317277605 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 -13073.309 -13073.309 -13233.342 -13233.342 309.59489 309.59489 69556.969 69556.969 -680.71535 -680.71535 13000 -13075.87 -13075.87 -13235.837 -13235.837 309.46692 309.46692 69338.566 69338.566 135.06826 135.06826 Loop time of 37.5904 on 1 procs for 1000 steps with 4000 atoms Performance: 2.298 ns/day, 10.442 hours/ns, 26.603 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.455 | 36.455 | 36.455 | 0.0 | 96.98 Neigh | 0.45758 | 0.45758 | 0.45758 | 0.0 | 1.22 Comm | 0.13113 | 0.13113 | 0.13113 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5274 | 0.5274 | 0.5274 | 0.0 | 1.40 Other | | 0.01895 | | | 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: 424772 ave 424772 max 424772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424772 Ave neighs/atom = 106.193 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.120347329568, Press = -3.23045488395366 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 -13075.87 -13075.87 -13235.837 -13235.837 309.46692 309.46692 69338.566 69338.566 135.06826 135.06826 14000 -13071.515 -13071.515 -13233.93 -13233.93 314.20414 314.20414 69267.724 69267.724 1231.9787 1231.9787 Loop time of 37.4374 on 1 procs for 1000 steps with 4000 atoms Performance: 2.308 ns/day, 10.399 hours/ns, 26.711 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.067 | 36.067 | 36.067 | 0.0 | 96.34 Neigh | 0.57469 | 0.57469 | 0.57469 | 0.0 | 1.54 Comm | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.58613 | 0.58613 | 0.58613 | 0.0 | 1.57 Other | | 0.04912 | | | 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: 422872 ave 422872 max 422872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422872 Ave neighs/atom = 105.718 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.222174732128, Press = -1.48576647667055 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 PotEntEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13036.469 -13036.469 -13210.488 -13210.488 336.65236 336.65236 70069.749 70069.749 -774.83431 -774.83431 15000 -13042.525 -13042.525 -13210.027 -13210.027 324.04297 324.04297 70016.275 70016.275 249.40229 249.40229 Loop time of 37.882 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.398 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.283 | 36.283 | 36.283 | 0.0 | 95.78 Neigh | 0.62898 | 0.62898 | 0.62898 | 0.0 | 1.66 Comm | 0.26144 | 0.26144 | 0.26144 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.62931 | 0.62931 | 0.62931 | 0.0 | 1.66 Other | | 0.07913 | | | 0.21 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: 419564 ave 419564 max 419564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419564 Ave neighs/atom = 104.891 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.088535262612, Press = 3.67715595306353 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 -13042.525 -13042.525 -13210.027 -13210.027 324.04297 324.04297 70016.275 70016.275 249.40229 249.40229 16000 -13037.614 -13037.614 -13207.788 -13207.788 329.214 329.214 69967.945 69967.945 1000.1969 1000.1969 Loop time of 37.8444 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.512 hours/ns, 26.424 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.347 | 36.347 | 36.347 | 0.0 | 96.04 Neigh | 0.6352 | 0.6352 | 0.6352 | 0.0 | 1.68 Comm | 0.26375 | 0.26375 | 0.26375 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.54947 | 0.54947 | 0.54947 | 0.0 | 1.45 Other | | 0.04878 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 418852 ave 418852 max 418852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418852 Ave neighs/atom = 104.713 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 332.899279619748, Press = -0.373213123977065 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 -13037.614 -13037.614 -13207.788 -13207.788 329.214 329.214 69967.945 69967.945 1000.1969 1000.1969 17000 -13037.268 -13037.268 -13208.385 -13208.385 331.03808 331.03808 70128.364 70128.364 -541.47002 -541.47002 Loop time of 38.0595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.572 hours/ns, 26.275 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.647 | 36.647 | 0.0 | 96.45 Neigh | 0.49121 | 0.49121 | 0.49121 | 0.0 | 1.30 Comm | 0.20883 | 0.20883 | 0.20883 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.59664 | 0.59664 | 0.59664 | 0.0 | 1.57 Other | | 0.04941 | | | 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: 431296 ave 431296 max 431296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431296 Ave neighs/atom = 107.824 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.041737915266, Press = 0.793228638907091 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 -13103.997 -13103.997 -13258.161 -13258.161 298.24154 298.24154 68905.101 68905.101 98.262382 98.262382 18000 -13108.781 -13108.781 -13255.129 -13255.129 283.11996 283.11996 68869.456 68869.456 756.68151 756.68151 Loop time of 37.0314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.287 hours/ns, 27.004 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.638 | 35.638 | 35.638 | 0.0 | 96.24 Neigh | 0.52742 | 0.52742 | 0.52742 | 0.0 | 1.42 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.68631 | 0.68631 | 0.68631 | 0.0 | 1.85 Other | | 0.0792 | | | 0.21 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: 431694 ave 431694 max 431694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431694 Ave neighs/atom = 107.924 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.188550393437, Press = 1.31617581988138 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 -13108.781 -13108.781 -13255.129 -13255.129 283.11996 283.11996 68869.456 68869.456 756.68151 756.68151 19000 -13104.269 -13104.269 -13256.749 -13256.749 294.98423 294.98423 68918.178 68918.178 215.37888 215.37888 Loop time of 35.6894 on 1 procs for 1000 steps with 4000 atoms Performance: 2.421 ns/day, 9.914 hours/ns, 28.020 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.536 | 34.536 | 34.536 | 0.0 | 96.77 Neigh | 0.38622 | 0.38622 | 0.38622 | 0.0 | 1.08 Comm | 0.07033 | 0.07033 | 0.07033 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.61709 | 0.61709 | 0.61709 | 0.0 | 1.73 Other | | 0.07925 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 428842 ave 428842 max 428842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428842 Ave neighs/atom = 107.21 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.093484563793, Press = -2.84808339075831 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 -13104.269 -13104.269 -13256.749 -13256.749 294.98423 294.98423 68918.178 68918.178 215.37888 215.37888 20000 -13102.327 -13102.327 -13253.229 -13253.229 291.92948 291.92948 68941.361 68941.361 434.54501 434.54501 Loop time of 31.6165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.733 ns/day, 8.782 hours/ns, 31.629 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.563 | 30.563 | 30.563 | 0.0 | 96.67 Neigh | 0.36175 | 0.36175 | 0.36175 | 0.0 | 1.14 Comm | 0.089819 | 0.089819 | 0.089819 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53266 | 0.53266 | 0.53266 | 0.0 | 1.68 Other | | 0.06922 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431024 ave 431024 max 431024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431024 Ave neighs/atom = 107.756 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.101355576851, Press = 1.53024328283975 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 -13102.327 -13102.327 -13253.229 -13253.229 291.92948 291.92948 68941.361 68941.361 434.54501 434.54501 21000 -13109.428 -13109.428 -13259.458 -13259.458 290.24335 290.24335 68853.217 68853.217 174.65879 174.65879 Loop time of 29.03 on 1 procs for 1000 steps with 4000 atoms Performance: 2.976 ns/day, 8.064 hours/ns, 34.447 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 | 28.246 | 28.246 | 28.246 | 0.0 | 97.30 Neigh | 0.35753 | 0.35753 | 0.35753 | 0.0 | 1.23 Comm | 0.059936 | 0.059936 | 0.059936 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34751 | 0.34751 | 0.34751 | 0.0 | 1.20 Other | | 0.01921 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 431184 ave 431184 max 431184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431184 Ave neighs/atom = 107.796 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.067670291252, Press = -1.32749542656287 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 -13109.428 -13109.428 -13259.458 -13259.458 290.24335 290.24335 68853.217 68853.217 174.65879 174.65879 22000 -13103.688 -13103.688 -13257.04 -13257.04 296.66832 296.66832 68928.685 68928.685 92.30848 92.30848 Loop time of 27.7037 on 1 procs for 1000 steps with 4000 atoms Performance: 3.119 ns/day, 7.695 hours/ns, 36.096 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.72 | 26.72 | 26.72 | 0.0 | 96.45 Neigh | 0.34772 | 0.34772 | 0.34772 | 0.0 | 1.26 Comm | 0.12018 | 0.12018 | 0.12018 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49627 | 0.49627 | 0.49627 | 0.0 | 1.79 Other | | 0.01916 | | | 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: 432068 ave 432068 max 432068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432068 Ave neighs/atom = 108.017 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 292.980636635809, Press = 2.06469778553003 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 -13103.688 -13103.688 -13257.04 -13257.04 296.66832 296.66832 68928.685 68928.685 92.30848 92.30848 23000 -13103.196 -13103.196 -13251.971 -13251.971 287.81604 287.81604 68998.542 68998.542 301.1547 301.1547 Loop time of 26.976 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.493 hours/ns, 37.070 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.963 | 25.963 | 25.963 | 0.0 | 96.24 Neigh | 0.29895 | 0.29895 | 0.29895 | 0.0 | 1.11 Comm | 0.060055 | 0.060055 | 0.060055 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.57477 | 0.57477 | 0.57477 | 0.0 | 2.13 Other | | 0.07948 | | | 0.29 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: 430542 ave 430542 max 430542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430542 Ave neighs/atom = 107.635 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 292.945385987244, Press = 0.770118060778018 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 -13103.196 -13103.196 -13251.971 -13251.971 287.81604 287.81604 68998.542 68998.542 301.1547 301.1547 24000 -13106.098 -13106.098 -13258.4 -13258.4 294.63906 294.63906 68924.499 68924.499 -276.75308 -276.75308 Loop time of 25.6578 on 1 procs for 1000 steps with 4000 atoms Performance: 3.367 ns/day, 7.127 hours/ns, 38.974 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 | 24.73 | 24.73 | 24.73 | 0.0 | 96.38 Neigh | 0.27188 | 0.27188 | 0.27188 | 0.0 | 1.06 Comm | 0.10023 | 0.10023 | 0.10023 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48618 | 0.48618 | 0.48618 | 0.0 | 1.89 Other | | 0.06928 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428936 ave 428936 max 428936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428936 Ave neighs/atom = 107.234 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 292.979556226987, Press = -2.61228565243645 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 -13106.098 -13106.098 -13258.4 -13258.4 294.63906 294.63906 68924.499 68924.499 -276.75308 -276.75308 25000 -13110.423 -13110.423 -13259.286 -13259.286 287.98534 287.98534 68853.9 68853.9 183.51768 183.51768 Loop time of 24.6067 on 1 procs for 1000 steps with 4000 atoms Performance: 3.511 ns/day, 6.835 hours/ns, 40.639 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.653 | 23.653 | 23.653 | 0.0 | 96.13 Neigh | 0.37384 | 0.37384 | 0.37384 | 0.0 | 1.52 Comm | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36716 | 0.36716 | 0.36716 | 0.0 | 1.49 Other | | 0.05934 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431122 ave 431122 max 431122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431122 Ave neighs/atom = 107.781 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.04179325535, Press = 0.44512136081386 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 -13110.423 -13110.423 -13259.286 -13259.286 287.98534 287.98534 68853.9 68853.9 183.51768 183.51768 26000 -13106.337 -13106.337 -13257.366 -13257.366 292.17577 292.17577 68972.019 68972.019 -645.57298 -645.57298 Loop time of 23.3466 on 1 procs for 1000 steps with 4000 atoms Performance: 3.701 ns/day, 6.485 hours/ns, 42.833 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.689 | 22.689 | 22.689 | 0.0 | 97.18 Neigh | 0.1714 | 0.1714 | 0.1714 | 0.0 | 0.73 Comm | 0.05983 | 0.05983 | 0.05983 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3863 | 0.3863 | 0.3863 | 0.0 | 1.65 Other | | 0.03966 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432510 ave 432510 max 432510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432510 Ave neighs/atom = 108.127 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.042974305111, Press = -1.3558876018228 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 -13106.337 -13106.337 -13257.366 -13257.366 292.17577 292.17577 68972.019 68972.019 -645.57298 -645.57298 27000 -13102.236 -13102.236 -13255.727 -13255.727 296.93816 296.93816 68927.615 68927.615 -45.297411 -45.297411 Loop time of 23.5273 on 1 procs for 1000 steps with 4000 atoms Performance: 3.672 ns/day, 6.535 hours/ns, 42.504 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.827 | 22.827 | 22.827 | 0.0 | 97.02 Neigh | 0.25706 | 0.25706 | 0.25706 | 0.0 | 1.09 Comm | 0.039518 | 0.039518 | 0.039518 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36492 | 0.36492 | 0.36492 | 0.0 | 1.55 Other | | 0.03917 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430862 ave 430862 max 430862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430862 Ave neighs/atom = 107.716 Neighbor list builds = 8 Dangerous builds = 0 68899.103217251 LAMMPS calculation completed