LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 0 0) to (36.2 36.2 36.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000330925 secs Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29 Initial system volume: 47437.9281874599 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47437.928 47437.928 3411.9267 3411.9267 1000 -13843.677 -13843.677 -13990.497 -13990.497 284.03325 284.03325 48184.244 48184.244 -1207.9764 -1207.9764 Loop time of 261.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.607 hours/ns, 3.826 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 | 260.92 | 260.92 | 260.92 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079438 | 0.079438 | 0.079438 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36661 | 0.36661 | 0.36661 | 0.0 | 0.14 Other | | 0.01982 | | | 0.01 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: 268000 ave 268000 max 268000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13843.677 -13843.677 -13990.497 -13990.497 284.03325 284.03325 48184.244 48184.244 -1207.9764 -1207.9764 2000 -13856.373 -13856.373 -14007.277 -14007.277 291.93415 291.93415 48065.775 48065.775 593.92795 593.92795 Loop time of 267.381 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.273 hours/ns, 3.740 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 | 266.77 | 266.77 | 266.77 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059126 | 0.059126 | 0.059126 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47672 | 0.47672 | 0.47672 | 0.0 | 0.18 Other | | 0.08007 | | | 0.03 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: 262406 ave 262406 max 262406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524812 ave 524812 max 524812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524812 Ave neighs/atom = 131.203 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) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13814.488 -13814.488 -13987.183 -13987.183 334.09072 334.09072 48192.404 48192.404 -491.61784 -491.61784 3000 -13807.165 -13807.165 -13981.06 -13981.06 336.41319 336.41319 48224.766 48224.766 -898.67978 -898.67978 Loop time of 263.511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.198 hours/ns, 3.795 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 | 263.07 | 263.07 | 263.07 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058913 | 0.058913 | 0.058913 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32005 | 0.32005 | 0.32005 | 0.0 | 0.12 Other | | 0.05963 | | | 0.02 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: 263532 ave 263532 max 263532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527064 ave 527064 max 527064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527064 Ave neighs/atom = 131.766 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) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13807.165 -13807.165 -13981.06 -13981.06 336.41319 336.41319 48224.766 48224.766 -898.67978 -898.67978 4000 -13814.634 -13814.634 -13982.329 -13982.329 324.41795 324.41795 48210.904 48210.904 -701.46235 -701.46235 Loop time of 264.601 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.500 hours/ns, 3.779 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.96 | 263.96 | 263.96 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079058 | 0.079058 | 0.079058 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.4835 | 0.4835 | 0.4835 | 0.0 | 0.18 Other | | 0.07998 | | | 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: 262845 ave 262845 max 262845 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525690 ave 525690 max 525690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525690 Ave neighs/atom = 131.423 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) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13814.634 -13814.634 -13982.329 -13982.329 324.41795 324.41795 48210.904 4821.845 253.79617 253.79617 5000 -13892.413 -13892.413 -14027.222 -14027.222 260.79643 260.79643 48032.08 48032.08 -724.79873 -724.79873 Loop time of 259.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.334 ns/day, 71.957 hours/ns, 3.860 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.43 | 258.43 | 258.43 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079616 | 0.079616 | 0.079616 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41982 | 0.41982 | 0.41982 | 0.0 | 0.16 Other | | 0.1202 | | | 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: 265985 ave 265985 max 265985 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531970 ave 531970 max 531970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531970 Ave neighs/atom = 132.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.778307662337, Press = -397.350797725595 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13892.413 -13892.413 -14027.222 -14027.222 260.79643 260.79643 48032.08 48032.08 -724.79873 -724.79873 6000 -13898.589 -13898.589 -14029.255 -14029.255 252.78065 252.78065 48051.494 48051.494 -1526.3624 -1526.3624 Loop time of 257.423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.336 ns/day, 71.506 hours/ns, 3.885 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.73 | 256.73 | 256.73 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22225 | 0.22225 | 0.22225 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43469 | 0.43469 | 0.43469 | 0.0 | 0.17 Other | | 0.04013 | | | 0.02 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: 265835 ave 265835 max 265835 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531670 ave 531670 max 531670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531670 Ave neighs/atom = 132.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15903663916, Press = -21.6055743144764 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13898.589 -13898.589 -14029.255 -14029.255 252.78065 252.78065 48051.494 48051.494 -1526.3624 -1526.3624 7000 -13892.729 -13892.729 -14023.472 -14023.472 252.93247 252.93247 48053.942 48053.942 -1108.2765 -1108.2765 Loop time of 258.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.334 ns/day, 71.929 hours/ns, 3.862 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.33 | 258.33 | 258.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15952 | 0.15952 | 0.15952 | 0.0 | 0.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41161 | 0.41161 | 0.41161 | 0.0 | 0.16 Other | | 0.03992 | | | 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: 265921 ave 265921 max 265921 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531842 ave 531842 max 531842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531842 Ave neighs/atom = 132.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.19865020811, Press = 7.97140872222963 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13892.729 -13892.729 -14023.472 -14023.472 252.93247 252.93247 48053.942 48053.942 -1108.2765 -1108.2765 8000 -13895.429 -13895.429 -14027.726 -14027.726 255.93768 255.93768 48009.735 48009.735 -234.60464 -234.60464 Loop time of 258.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.334 ns/day, 71.889 hours/ns, 3.864 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 | 258.2 | 258.2 | 258.2 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13928 | 0.13928 | 0.13928 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42145 | 0.42145 | 0.42145 | 0.0 | 0.16 Other | | 0.03992 | | | 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: 265583 ave 265583 max 265583 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531166 ave 531166 max 531166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531166 Ave neighs/atom = 132.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.175339744022, Press = 15.0313705928105 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13895.429 -13895.429 -14027.726 -14027.726 255.93768 255.93768 48009.735 48009.735 -234.60464 -234.60464 9000 -13892.321 -13892.321 -14025.74 -14025.74 258.1097 258.1097 47989.811 47989.811 537.77723 537.77723 Loop time of 259.927 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.202 hours/ns, 3.847 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 | 259.35 | 259.35 | 259.35 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099071 | 0.099071 | 0.099071 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40083 | 0.40083 | 0.40083 | 0.0 | 0.15 Other | | 0.07989 | | | 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: 265915 ave 265915 max 265915 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531830 ave 531830 max 531830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531830 Ave neighs/atom = 132.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.081509163114, Press = 6.42144088288091 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13892.321 -13892.321 -14025.74 -14025.74 258.1097 258.1097 47989.811 47989.811 537.77723 537.77723 10000 -13896.192 -13896.192 -14028.287 -14028.287 255.54776 255.54776 47970.226 47970.226 800.14548 800.14548 Loop time of 258.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.335 ns/day, 71.670 hours/ns, 3.876 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.42 | 257.42 | 257.42 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079554 | 0.079554 | 0.079554 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48127 | 0.48127 | 0.48127 | 0.0 | 0.19 Other | | 0.02989 | | | 0.01 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: 265826 ave 265826 max 265826 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531652 ave 531652 max 531652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531652 Ave neighs/atom = 132.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156415417119, Press = 1.05027414201046 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13896.192 -13896.192 -14028.287 -14028.287 255.54776 255.54776 47970.226 47970.226 800.14548 800.14548 11000 -13892.993 -13892.993 -14025.164 -14025.164 255.69419 255.69419 47993.318 47993.318 486.99818 486.99818 Loop time of 274.114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.315 ns/day, 76.143 hours/ns, 3.648 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 | 273.49 | 273.49 | 273.49 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11935 | 0.11935 | 0.11935 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44326 | 0.44326 | 0.44326 | 0.0 | 0.16 Other | | 0.06001 | | | 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: 265988 ave 265988 max 265988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531976 ave 531976 max 531976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531976 Ave neighs/atom = 132.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.333952052853, Press = -2.91856644396367 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13892.993 -13892.993 -14025.164 -14025.164 255.69419 255.69419 47993.318 47993.318 486.99818 486.99818 12000 -13900.734 -13900.734 -14030.36 -14030.36 250.76948 250.76948 47983.426 47983.426 205.0626 205.0626 Loop time of 289.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.298 ns/day, 80.436 hours/ns, 3.453 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 | 288.94 | 288.94 | 288.94 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19056 | 0.19056 | 0.19056 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41892 | 0.41892 | 0.41892 | 0.0 | 0.14 Other | | 0.01986 | | | 0.01 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: 265862 ave 265862 max 265862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531724 ave 531724 max 531724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531724 Ave neighs/atom = 132.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167986166048, Press = -3.49294970552954 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13900.734 -13900.734 -14030.36 -14030.36 250.76948 250.76948 47983.426 47983.426 205.0626 205.0626 13000 -13893.414 -13893.414 -14023.067 -14023.067 250.82184 250.82184 47993.704 47993.704 740.45455 740.45455 Loop time of 317.147 on 1 procs for 1000 steps with 4000 atoms Performance: 0.272 ns/day, 88.096 hours/ns, 3.153 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.63 | 316.63 | 316.63 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078986 | 0.078986 | 0.078986 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37868 | 0.37868 | 0.37868 | 0.0 | 0.12 Other | | 0.05982 | | | 0.02 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: 266125 ave 266125 max 266125 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532250 ave 532250 max 532250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532250 Ave neighs/atom = 133.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.091675507583, Press = -4.49388299310636 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13893.414 -13893.414 -14023.067 -14023.067 250.82184 250.82184 47993.704 47993.704 740.45455 740.45455 14000 -13897.254 -13897.254 -14029.244 -14029.244 255.34347 255.34347 48000.242 48000.242 -64.732905 -64.732905 Loop time of 323.686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.267 ns/day, 89.913 hours/ns, 3.089 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 | 322.91 | 322.91 | 322.91 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079273 | 0.079273 | 0.079273 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.64217 | 0.64217 | 0.64217 | 0.0 | 0.20 Other | | 0.05759 | | | 0.02 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: 265812 ave 265812 max 265812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531624 ave 531624 max 531624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531624 Ave neighs/atom = 132.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.238284716231, Press = -8.35013111238396 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13897.254 -13897.254 -14029.244 -14029.244 255.34347 255.34347 48000.242 48000.242 -64.732905 -64.732905 15000 -13895.231 -13895.231 -14027.1 -14027.1 255.10839 255.10839 48035.825 48035.825 -905.91649 -905.91649 Loop time of 304.799 on 1 procs for 1000 steps with 4000 atoms Performance: 0.283 ns/day, 84.666 hours/ns, 3.281 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.09 | 304.09 | 304.09 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089958 | 0.089958 | 0.089958 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52248 | 0.52248 | 0.52248 | 0.0 | 0.17 Other | | 0.1002 | | | 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: 266018 ave 266018 max 266018 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532036 ave 532036 max 532036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532036 Ave neighs/atom = 133.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.302771756738, Press = -5.77689208006809 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13895.231 -13895.231 -14027.1 -14027.1 255.10839 255.10839 48035.825 48035.825 -905.91649 -905.91649 16000 -13896.92 -13896.92 -14026.986 -14026.986 251.62152 251.62152 48019.673 48019.673 -421.0932 -421.0932 Loop time of 319.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.270 ns/day, 88.861 hours/ns, 3.126 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.33 | 319.33 | 319.33 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079474 | 0.079474 | 0.079474 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43394 | 0.43394 | 0.43394 | 0.0 | 0.14 Other | | 0.06019 | | | 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: 265836 ave 265836 max 265836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531672 ave 531672 max 531672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531672 Ave neighs/atom = 132.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157571144531, Press = -1.95426752811956 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13896.92 -13896.92 -14026.986 -14026.986 251.62152 251.62152 48019.673 48019.673 -421.0932 -421.0932 17000 -13897.539 -13897.539 -14024.706 -14024.706 246.01354 246.01354 48023.808 48023.808 -402.28623 -402.28623 Loop time of 306.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.282 ns/day, 85.211 hours/ns, 3.260 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 | 306.2 | 306.2 | 306.2 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099299 | 0.099299 | 0.099299 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44146 | 0.44146 | 0.44146 | 0.0 | 0.14 Other | | 0.01974 | | | 0.01 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: 265979 ave 265979 max 265979 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531958 ave 531958 max 531958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531958 Ave neighs/atom = 132.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.098848208207, Press = -1.26284061616033 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13897.539 -13897.539 -14024.706 -14024.706 246.01354 246.01354 48023.808 48023.808 -402.28623 -402.28623 18000 -13894.126 -13894.126 -14024.058 -14024.058 251.36109 251.36109 48062.525 48062.525 -1309.2718 -1309.2718 Loop time of 296.753 on 1 procs for 1000 steps with 4000 atoms Performance: 0.291 ns/day, 82.431 hours/ns, 3.370 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 | 296.22 | 296.22 | 296.22 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16951 | 0.16951 | 0.16951 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34156 | 0.34156 | 0.34156 | 0.0 | 0.12 Other | | 0.01987 | | | 0.01 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: 265679 ave 265679 max 265679 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531358 ave 531358 max 531358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531358 Ave neighs/atom = 132.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.98304280679, Press = 0.338258093216003 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13894.126 -13894.126 -14024.058 -14024.058 251.36109 251.36109 48062.525 48062.525 -1309.2718 -1309.2718 19000 -13894.06 -13894.06 -14026.86 -14026.86 256.91164 256.91164 48061.528 48061.528 -1475.8767 -1475.8767 Loop time of 297.909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.290 ns/day, 82.753 hours/ns, 3.357 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 | 297.3 | 297.3 | 297.3 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13932 | 0.13932 | 0.13932 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41017 | 0.41017 | 0.41017 | 0.0 | 0.14 Other | | 0.06002 | | | 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: 265734 ave 265734 max 265734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531468 ave 531468 max 531468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531468 Ave neighs/atom = 132.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.955857662245, Press = 4.79351654164013 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13894.06 -13894.06 -14026.86 -14026.86 256.91164 256.91164 48061.528 48061.528 -1475.8767 -1475.8767 20000 -13891.901 -13891.901 -14024.109 -14024.109 255.76421 255.76421 48002.415 48002.415 335.89315 335.89315 Loop time of 295.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.293 ns/day, 82.051 hours/ns, 3.385 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 | 294.85 | 294.85 | 294.85 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058887 | 0.058887 | 0.058887 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41136 | 0.41136 | 0.41136 | 0.0 | 0.14 Other | | 0.05989 | | | 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: 265879 ave 265879 max 265879 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531758 ave 531758 max 531758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531758 Ave neighs/atom = 132.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.97981656754, Press = 2.70851837930764 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13891.901 -13891.901 -14024.109 -14024.109 255.76421 255.76421 48002.415 48002.415 335.89315 335.89315 21000 -13896.876 -13896.876 -14024.931 -14024.931 247.73134 247.73134 47956.692 47956.692 1461.1207 1461.1207 Loop time of 276.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 76.835 hours/ns, 3.615 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 | 276.02 | 276.02 | 276.02 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058814 | 0.058814 | 0.058814 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48922 | 0.48922 | 0.48922 | 0.0 | 0.18 Other | | 0.03974 | | | 0.01 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: 265796 ave 265796 max 265796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531592 ave 531592 max 531592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531592 Ave neighs/atom = 132.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.083184326704, Press = 1.06194056457332 Setting up Verlet run ... Unit style : metal t step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13849.071 -13849.071 -14004.904 -14004.904 301.47 301.47 48114.205 48114.205 -350.18904 -350.18904 22000 -13852.7 -13852.7 -14004.476 -14004.476 293.62176 293.62176 48096.846 48096.846 2.6807438 2.6807438 Loop time of 266.498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.324 ns/day, 74.027 hours/ns, 3.752 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 | 265.85 | 265.85 | 265.85 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097492 | 0.097492 | 0.097492 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41659 | 0.41659 | 0.41659 | 0.0 | 0.16 Other | | 0.13 | | | 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: 264695 ave 264695 max 264695 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529390 ave 529390 max 529390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529390 Ave neighs/atom = 132.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.307615756122, Press = 1.38982187561256 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13852.7 -13852.7 -14004.476 -14004.476 293.62176 293.62176 48096.846 48096.846 2.6807438 2.6807438 23000 -13851.714 -13851.714 -14006.723 -14006.723 299.87627 299.87627 48114.105 48114.105 -566.50674 -566.50674 Loop time of 256.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.336 ns/day, 71.378 hours/ns, 3.892 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.44 | 256.44 | 256.44 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078657 | 0.078657 | 0.078657 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35007 | 0.35007 | 0.35007 | 0.0 | 0.14 Other | | 0.08977 | | | 0.03 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: 264530 ave 264530 max 264530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529060 ave 529060 max 529060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529060 Ave neighs/atom = 132.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.297329979063, Press = 0.824907767354709 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13851.714 -13851.714 -14006.723 -14006.723 299.87627 299.87627 48114.105 48114.105 -566.50674 -566.50674 24000 -13851.472 -13851.472 -14002.888 -14002.888 292.92418 292.92418 48093.661 48093.661 261.84481 261.84481 Loop time of 250.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.345 ns/day, 69.543 hours/ns, 3.994 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 | 249.72 | 249.72 | 249.72 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1191 | 0.1191 | 0.1191 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47795 | 0.47795 | 0.47795 | 0.0 | 0.19 Other | | 0.03992 | | | 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: 264729 ave 264729 max 264729 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529458 ave 529458 max 529458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529458 Ave neighs/atom = 132.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.288601147601, Press = 1.87369971587201 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13851.472 -13851.472 -14002.888 -14002.888 292.92418 292.92418 48093.661 48093.661 261.84481 261.84481 25000 -13856.094 -13856.094 -14003.021 -14003.021 284.24009 284.24009 48106.213 48106.213 -199.10409 -199.10409 Loop time of 247.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.350 ns/day, 68.650 hours/ns, 4.046 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.55 | 246.55 | 246.55 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079222 | 0.079222 | 0.079222 | 0.0 | 0.03 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.49093 | 0.49093 | 0.49093 | 0.0 | 0.20 Other | | 0.01984 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 264457 ave 264457 max 264457 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528914 ave 528914 max 528914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528914 Ave neighs/atom = 132.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.202231408003, Press = -0.546113002016697 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13856.094 -13856.094 -14003.021 -14003.021 284.24009 284.24009 48106.213 48106.213 -199.10409 -199.10409 26000 -13851.793 -13851.793 -14005.565 -14005.565 297.48084 297.48084 48049.141 48049.141 1289.9459 1289.9459 Loop time of 250.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.345 ns/day, 69.665 hours/ns, 3.987 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.27 | 250.27 | 250.27 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079811 | 0.079811 | 0.079811 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4021 | 0.4021 | 0.4021 | 0.0 | 0.16 Other | | 0.04001 | | | 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: 264504 ave 2645 263593 ave 263593 max 263593 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527186 ave 527186 max 527186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527186 Ave neighs/atom = 131.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466900713769, Press = -0.15155016436213 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13810.35 -13810.35 -13980.927 -13980.927 329.99164 329.99164 48102.169 48102.169 2571.3124 2571.3124 27000 -13806.722 -13806.722 -13983.082 -13983.082 341.18012 341.18012 48180.672 48180.672 331.83845 331.83845 Loop time of 230.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.993 hours/ns, 4.341 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 | 229.91 | 229.91 | 229.91 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17947 | 0.17947 | 0.17947 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26186 | 0.26186 | 0.26186 | 0.0 | 0.11 Other | | 0.01985 | | | 0.01 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: 263532 ave 263532 max 263532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527064 ave 527064 max 527064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527064 Ave neighs/atom = 131.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442140404554, Press = -0.493000727692734 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13806.722 -13806.722 -13983.082 -13983.082 341.18012 341.18012 48180.672 48180.672 331.83845 331.83845 28000 -13814.579 -13814.579 -13985.202 -13985.202 330.08182 330.08182 48181.342 48181.342 -69.773814 -69.773814 Loop time of 235.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.340 hours/ns, 4.251 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.72 | 234.72 | 234.72 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099334 | 0.099334 | 0.099334 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36187 | 0.36187 | 0.36187 | 0.0 | 0.15 Other | | 0.03983 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263513 ave 263513 max 263513 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527026 ave 527026 max 527026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527026 Ave neighs/atom = 131.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419362346027, Press = -0.463521564467232 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13814.579 -13814.579 -13985.202 -13985.202 330.08182 330.08182 48181.342 48181.33.8317 29000 -13852.975 -13852.975 -14002.252 -14002.252 288.78642 288.78642 48099.101 48099.101 -1.4946508 -1.4946508 Loop time of 206.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.450 hours/ns, 4.835 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.44 | 206.44 | 206.44 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05898 | 0.05898 | 0.05898 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30176 | 0.30176 | 0.30176 | 0.0 | 0.15 Other | | 0.01995 | | | 0.01 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: 264893 ave 264893 max 264893 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529786 ave 529786 max 529786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529786 Ave neighs/atom = 132.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.06431294001, Press = 0.74788744631468 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13852.975 -13852.975 -14002.252 -14002.252 288.78642 288.78642 48099.101 48099.101 -1.4946508 -1.4946508 30000 -13853.066 -13853.066 -14005.382 -14005.382 294.66522 294.66522 48089.845 48089.845 151.86033 151.86033 Loop time of 256.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.336 ns/day, 71.332 hours/ns, 3.894 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 | 256.4 | 256.4 | 256.4 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088603 | 0.088603 | 0.088603 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26195 | 0.26195 | 0.26195 | 0.0 | 0.10 Other | | 0.0399 | | | 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: 264428 ave 264428 max 264428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528856 ave 528856 max 528856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528856 Ave neighs/atom = 132.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.092527842823, Press = 0.880171623327612 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13853.066 -13853.066 -14005.382 -14005.382 294.66522 294.66522 48089.845 48089.845 151.86033 151.86033 31000 -13851.684 -13851.684 -14003.679 -14003.679 294.04342 294.04342 48096.345 48096.345 52.120005 52.120005 Loop time of 272.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.317 ns/day, 75.702 hours/ns, 3.669 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.94 | 271.94 | 271.94 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.06 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40014 | 0.40014 | 0.40014 | 0.0 | 0.15 Other | | 0.03998 | | | 0.01 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: 264630 ave 264630 max 264630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529260 ave 529260 max 529260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529260 Ave neighs/atom = 132.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.064435860449, Press = 0.905409528059714 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13851.684 -13851.684 -14003.679 -14003.679 294.04342 294.04342 48096.345 48096.345 52.120005 52.120005 32000 -13849.39 -13849.39 -14001.903 -14001.903 295.04714 295.04714 48130.345 48130.345 -628.10166 -628.10166 Loop time of 235.924 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.534 hours/ns, 4.239 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.5 | 235.5 | 235.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13407 | 0.13407 | 0.13407 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27409 | 0.27409 | 0.27409 | 0.0 | 0.12 Other | | 0.01968 | | | 0.01 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: 264500 ave 264500 max 264500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529000 ave 529000 max 529000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529000 Ave neighs/atom = 132.25 Neighbor list builds = 0 Dangerous builds = 0 48097.6062963583 LAMMPS calculation completed