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 = 0.0403981 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: 66430.0845246695 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 = 12 12 12 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) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13250.129 -13250.129 -13412 -13412 313.15 313.15 66430.085 66430.085 2602.6939 2602.6939 1000 -13076.658 -13076.658 -13250.544 -13250.544 336.39383 336.39383 67329.421 67329.421 -85.122889 -85.122889 Loop time of 198.041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.011 hours/ns, 5.049 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.53 | 197.53 | 197.53 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10932 | 0.10932 | 0.10932 | 0.0 | 0.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37675 | 0.37675 | 0.37675 | 0.0 | 0.19 Other | | 0.02008 | | | 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: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13076.658 -13076.658 -13250.544 -13250.544 336.39383 336.39383 67329.421 67329.421 -85.122889 -85.122889 2000 -13090.105 -13090.105 -13246.984 -13246.984 303.49283 303.49283 67342.202 67342.202 -366.05123 -366.05123 Loop time of 205.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.034 hours/ns, 4.870 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.92 | 204.92 | 204.92 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098901 | 0.098901 | 0.098901 | 0.0 | 0.05 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26533 | 0.26533 | 0.26533 | 0.0 | 0.13 Other | | 0.03974 | | | 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: 161717 ave 161717 max 161717 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323434 ave 323434 max 323434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323434 Ave neighs/atom = 80.8585 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) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13090.105 -13090.105 -13246.984 -13246.984 303.49283 303.49283 67342.202 67342.202 -366.05123 -366.05123 3000 -13082.328 -13082.328 -13244.947 -13244.947 314.59767 314.59767 67346.931 67346.931 -271.70223 -271.70223 Loop time of 203.313 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.476 hours/ns, 4.919 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 | 202.62 | 202.62 | 202.62 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11907 | 0.11907 | 0.11907 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.49192 | 0.49192 | 0.49192 | 0.0 | 0.24 Other | | 0.07988 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161617 ave 161617 max 161617 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323234 ave 323234 max 323234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323234 Ave neighs/atom = 80.8085 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) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13082.328 -13082.328 -13244.947 -13244.947 314.59767 314.59767 67346.931 67346.931 -271.70223 -271.70223 4000 -13086.602 -13086.602 -13251.071 -13251.071 318.17671 318.17671 67305.067 67305.067 0.22405953 0.22405953 Loop time of 216.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.004 hours/ns, 4.629 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.5 | 215.5 | 215.5 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038579 | 0.038579 | 0.038579 | 0.0 | 0.02 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41507 | 0.41507 | 0.41507 | 0.0 | 0.19 Other | | 0.05975 | | | 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: 161592 ave 161592 max 161592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323184 ave 323184 max 323184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323184 Ave neighs/atom = 80.796 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) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13086.602 -13086.602 -13251.071 -13251.071 318.17671 318.17671 67305.067 67305.067 0.22405953 0.22405953 5000 -13084.517 -13084.517 -13247.415 -13247.415 315.13602 315.13602 67261.457 67261.457 685.65821 685.65821 Loop time of 215.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.933 hours/ns, 4.635 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.13 | 215.13 | 215.13 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079572 | 0.079572 | 0.079572 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5288 | 0.5288 | 0.5288 | 0.0 | 0.25 Other | | 0.02003 | | | 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: 161657 ave 161657 max 161657 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323314 ave 323314 max 323314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323314 Ave neighs/atom = 80.8285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.233019170536, Press = -111.636958673157 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13084.517 -13084.517 -13247.415 -13247.415 315.13602 315.13602 67261.457 67261.457 685.65821 685.65821 6000 -13083.944 -13083.944 -13246.881 -13246.881 315.21151 315.21151 67368.314 67368.314 -545.50264 -545.50264 Loop time of 207.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.767 hours/ns, 4.809 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.27 | 207.27 | 207.27 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082855 | 0.082855 | 0.082855 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.57219 | 0.57219 | 0.57219 | 0.0 | 0.28 Other | | 0.03991 | | | 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: 161747 ave 161747 max 161747 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323494 ave 323494 max 323494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323494 Ave neighs/atom = 80.8735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.516739646607, Press = -40.2788165594916 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13083.944 -13083.944 -13246.881 -13246.881 315.21151 315.21151 67368.314 67368.314 -545.50264 -545.50264 7000 -13088.731 -13088.731 -13247.504 -13247.504 307.15732 307.15732 67428.368 67428.368 -1359.1075 -1359.1075 Loop time of 215.575 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.882 hours/ns, 4.639 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.95 | 214.95 | 214.95 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058673 | 0.058673 | 0.058673 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52221 | 0.52221 | 0.52221 | 0.0 | 0.24 Other | | 0.03973 | | | 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: 161582 ave 161582 max 161582 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323164 ave 323164 max 323164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323164 Ave neighs/atom = 80.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.110102288642, Press = 3.58218294330523 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13088.731 -13088.731 -13247.504 -13247.504 307.15732 307.15732 67428.368 67428.368 -1359.1075 -1359.1075 8000 -13083.752 -13083.752 -13245.481 -13245.481 312.87455 312.87455 67317.491 67317.491 45.124036 45.124036 Loop time of 205.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.152 hours/ns, 4.860 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.21 | 205.21 | 205.21 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13215 | 0.13215 | 0.13215 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32197 | 0.32197 | 0.32197 | 0.0 | 0.16 Other | | 0.08041 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161487 ave 161487 max 161487 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322974 ave 322974 max 322974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322974 Ave neighs/atom = 80.7435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.021894808633, Press = 10.0996938575008 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13083.752 -13083.752 -13245.481 -13245.481 312.87455 312.87455 67317.491 67317.491 45.124036 45.124036 9000 -13085.35 -13085.35 -13242.614 -13242.614 304.2381 304.2381 67270.374 67270.374 685.6587 685.6587 Loop time of 204.352 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.764 hours/ns, 4.894 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.68 | 203.68 | 203.68 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48323 | 0.48323 | 0.48323 | 0.0 | 0.24 Other | | 0.07992 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161596 ave 161596 max 161596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323192 ave 323192 max 323192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323192 Ave neighs/atom = 80.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.678632185774, Press = 1.47194702293051 Setting up Verlet run ... Unit style : me metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13146.656 -13146.656 -13279.082 -13279.082 256.18825 256.18825 67160.773 67160.773 -147.05245 -147.05245 10000 -13150.613 -13150.613 -13280.634 -13280.634 251.53592 251.53592 67127.496 67127.496 134.14432 134.14432 Loop time of 209.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.090 hours/ns, 4.782 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.5 | 208.5 | 208.5 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17432 | 0.17432 | 0.17432 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43394 | 0.43394 | 0.43394 | 0.0 | 0.21 Other | | 0.0201 | | | 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: 161818 ave 161818 max 161818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323636 ave 323636 max 323636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323636 Ave neighs/atom = 80.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.333749604891, Press = 2.08983916026855 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13150.613 -13150.613 -13280.634 -13280.634 251.53592 251.53592 67127.496 67127.496 134.14432 134.14432 11000 -13148.508 -13148.508 -13277.568 -13277.568 249.67585 249.67585 67151.745 67151.745 -38.733322 -38.733322 Loop time of 196.785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.662 hours/ns, 5.082 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.22 | 196.22 | 196.22 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099155 | 0.099155 | 0.099155 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40348 | 0.40348 | 0.40348 | 0.0 | 0.21 Other | | 0.05992 | | | 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: 161738 ave 161738 max 161738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323476 ave 323476 max 323476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323476 Ave neighs/atom = 80.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.24111856667, Press = 1.64202862390787 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13148.508 -13148.508 -13277.568 -13277.568 249.67585 249.67585 67151.745 67151.745 -38.733322 -38.733322 12000 -13150.525 -13150.525 -13280.298 -13280.298 251.05444 251.05444 67133.416 67133.416 86.194673 86.194673 Loop time of 190.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 53.031 hours/ns, 5.238 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 | 190.37 | 190.37 | 190.37 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36435 | 0.36435 | 0.36435 | 0.0 | 0.19 Other | | 0.07014 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161637 ave 161637 max 161637 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323274 ave 323274 max 323274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323274 Ave neighs/atom = 80.8185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.239077856076, Press = 0.508348550681114 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13150.525 -13150.525 -13280.298 -13280.298 251.05444 251.05444 67133.416 67133.416 86.194673 86.194673 13000 -13147.055 -13147.055 -13278.398 -13278.398 254.09128 254.09128 67141.012 67141.012 120.71389 120.71389 Loop time of 190.621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.950 hours/ns, 5.246 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.06 | 190.06 | 190.06 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13945 | 0.13945 | 0.13945 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36189 | 0.36189 | 0.36189 | 0.0 | 0.19 Other | | 0.05781 | | | 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: 161698 ave 161698 max 161698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323396 ave 323396 max 323396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323396 Ave neighs/atom = 80.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.323622717035, Press = 2.37312041715806 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13147.055 -13147.055 -13278.398 -13278.398 254.09128 254.09128 67141.012 67141.012 120.71389 120.71389 14000 -13150.075 -13150.075 -13281.005 -13281.005 253.29308 253.29308 67193.945 67193.945 -655.16884 -655.16884 Loop time of 194.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.105 hours/ns, 5.134 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.3 | 194.3 | 194.3 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1186 | 0.1186 | 0.1186 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2615 | 0.2615 | 0.2615 | 0.0 | 0.13 Other | | 0.1002 | | | 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: 161710 ave 161710 max 161710 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323420 ave 323420 max 323420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323420 Ave neighs/atom = 80.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401070454861, Press = 0.477388344417302 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13150.075 -13150.075 -13281.005 -13281.005 253.29308 253.29308 67193.945 67193.945 -655.16884 -655.16884 15000 -13146.915 -13146.915 -13280.072 -13280.072 257.60153 257.60153 67109.312 67109.312 420.09946 420.09946 Loop time of 189.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.637 hours/ns, 5.277 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 | 188.84 | 188.84 | 188.84 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07877 | 0.07877 | 0.07877 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49115 | 0.49115 | 0.49115 | 0.0 | 0.26 Other | | 0.07989 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161626 ave 161626 max 161626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323252 ave 323252 max 323252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323252 Ave neighs/atom = 80.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.503016784126, Press = -1.74102693929463 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13146.915 -13146.915 -13280.072 -13280.072 257.60153 257.60153 67109.312 67109.312 420.09946 420.09946 16000 -13148.475 -13148.475 -13278.506 -13278.506 251.55367 251.55367 67074.918 67074.918 842.97946 842.97946 Loop time of 174.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.496 ns/day, 48.427 hours/ns, 5.736 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.84 | 173.84 | 173.84 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079499 | 0.079499 | 0.079499 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40211 | 0.40211 | 0.40211 | 0.0 | 0.23 Other | | 0.01999 | | | 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: 161769 ave 161769 max 161769 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323538 ave 323538 max 323538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323538 Ave neighs/atom = 80.8845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468885647406, Press = 3.75517119624399 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13148.475 -13148.475 -13278.506 -13278.506 251.55367 251.55367 67074.918 67074.918 842.97946 842.97946 17000 -13153.799 -13153.799 -13281.621 -13281.621 247.28195 247.28195 67224.211 67224.211 -1064.9263 -1064.9263 Loop time of 161.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.533 ns/day, 44.996 hours/ns, 6.173 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.57 | 161.57 | 161.57 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088765 | 0.088765 | 0.088765 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28861 | 0.28861 | 0.28861 | 0.0 | 0.18 Other | | 0.03988 | | | 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: 161883 ave 161883 max 161883 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323766 ave 323766 max 323766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323766 Ave neighs/atom = 80.9415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.418081424599, Press = 1.05864032500586 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13153.799 -13153.799 -13281.621 -13281.621 247.28195 247.28195 67224.211 67224.211 -1064.9263 -1064.9263 18000 -13148.105 -13148.105 -13279.644 -13279.644 254.47135 254.47135 67131.751 67131.751 149.30896 149.30896 Loop time of 167.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.516 ns/day, 46.541 hours/ns, 5.968 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 | 167.12 | 167.12 | 167.12 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070764 | 0.070764 | 0.070764 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3216 | 0.3216 | 0.3216 | 0.0 | 0.19 Other | | 0.03972 | | | 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: 161549 ave 161549 max 161549 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323098 ave 323098 max 323098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323098 Ave neighs/atom = 80.7745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.271462232009, Press = -0.466146276248113 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13148.105 -13148.105 -13279.644 -13279.644 254.47135 254.47135 67131.751 67131.751 149.30896 149.30896 19000 -13149.71 -13149.71 -13278.106 -13278.106 248.39061 248.39061 67120.083 67120.083 283.64484 283.64484 Loop time of 163.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.406 hours/ns, 6.118 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.96 | 162.96 | 162.96 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079299 | 0.079299 | 0.079299 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35761 | 0.35761 | 0.35761 | 0.0 | 0.22 Other | | 0.0599 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161741 ave 161741 max 161741 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323482 ave 323482 max 323482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323482 Ave neighs/atom = 80.8705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.251391216835, Press = 1.18533132572657 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13149.71 -13149.71 -13278.106 -13278.106 248.39061 248.39061 67120.083 67120.083 283.64484 283.64484 20000 -13147.416 -13147.416 -13278.639 -13278.639 253.85831 253.85831 67181.246 67181.246 -363.01184 -363.01184 Loop time of 157.044 on 1 procs for 1000 steps with 4000 atoms Performance: 0.550 ns/day, 43.623 hours/ns, 6.368 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 | 156.61 | 156.61 | 156.61 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088867 | 0.088867 | 0.088867 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24075 | 0.24075 | 0.24075 | 0.0 | 0.15 Other | | 0.09966 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161728 ave 161728 max 161728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323456 ave 323456 max 323456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323456 Ave neighs/atom = 80.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.273600346262, Press = 0.777353846106583 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13147.416 -13147.416 -13278.639 -13278.639 253.85831 253.85831 67181.246 67181.246 -363.01184 -363.01184 21000 -13147.41 -13147.41 -13280.579 -13280.579 257.62309 257.62309 67133.559 67133.559 123.16037 123.16037 Loop time of 152.187 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.274 hours/ns, 6.571 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.83 | 151.83 | 151.83 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059206 | 0.059206 | 0.059206 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26078 | 0.26078 | 0.26078 | 0.0 | 0.17 Other | | 0.03977 | | | 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: 161739 ave 161739 max 161739 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323478 ave 323478 max 323478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323478 Ave neighs/atom = 80.8695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.283160361105, Press = -1.01865617479421 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13147.41 -13147.41 -13280.579 -13280.579 257.62309 257.62309 67133.559 67133.559 123.16037 123.16037 22000 -13152.834 -13152.834 -13283.166 -13283.166 252.13676 252.13676 67043.933 67043.933 989.67413 989.67413 Loop time of 152.511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.567 ns/day, 42.364 hours/ns, 6.557 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.07 | 152.07 | 152.07 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082337 | 0.082337 | 0.082337 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34093 | 0.34093 | 0.34093 | 0.0 | 0.22 Other | | 0.01971 | | | 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: 161704 ave 161704 max 161704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323408 ave 323408 max 323408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323408 Ave neighs/atom = 80.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.217246818466, Press = 2.22953649744035 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13152.834 -13152.834 -13283.166 -13283.166 252.13676 252.13676 67043.933 67043.933 989.67413 989.67413 23000 -13147.524 -13147.524 -13277.859 -13277.859 252.1413 252.1413 67231.496 67231.496 -922.31527 -922.31527 Loop time of 180.289 on 1 procs for 1000 steps with 4000 atoms Performance: 0.479 ns/day, 50.080 hours/ns, 5.547 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.72 | 179.72 | 179.72 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098723 | 0.098723 | 0.098723 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40996 | 0.40996 | 0.40996 | 0.0 | 0.23 Other | | 0.05941 | | | 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: 161904 ave 161904 max 161904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323808 ave 323808 max 323808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323808 Ave neighs/atom = 80.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169714760052, Press = 1.02434230425789 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13147.524 -13147.524 -13277.859 -13277.859 252.1413 252.1413 67231.496 67231.496 -922.31527 -922.31527 24000 -13151.4 -13151.4 -13281.277 -13281.277 251.25588 251.25588 67133.605 67133.605 37.647729 37.647729 Loop time of 209.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.063 hours/ns, 4.784 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.39 | 208.39 | 208.39 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17903 | 0.17903 | 0.17903 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42043 | 0.42043 | 0.42043 | 0.0 | 0.20 Other | | 0.03959 | | | 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: 161647 ave 161647 max 161647 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323294 ave 323294 max 323294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323294 Ave neighs/atom = 80.8235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.096795763715, Press = -0.669450014187588 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13151.4 -13151.4 -13281.277 -13281.277 251.25588 251.25588 67133.605 67133.605 37.647729 37.647729 25000 -13147.946 -13147.946 -13277.986 -13277.986 251.57109 251.57109 67092.318 67092.318 672.30933 672.30933 Loop time of 205.349 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.041 hours/ns, 4.870 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.78 | 204.78 | 204.78 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11818 | 0.11818 | 0.11818 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40939 | 0.40939 | 0.40939 | 0.0 | 0.20 Other | | 0.03942 | | | 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: 161773 ave 161773 max 161773 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323546 ave 323546 max 323546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323546 Ave neighs/atom = 80.8865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.036719554165, Press = 0.883500882620982 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13147.946 -13147.946 -13277.986 -13277.986 251.57109 251.57109 67092.318 67092.318 672.30933 672.30933 26000 -13148.836 -13148.836 -13280.626 -13280.626 254.95821 254.95821 67169.486 67169.486 -345.99045 -345.99045 Loop time of 186.978 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.938 hours/ns, 5.348 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 | 186.53 | 186.53 | 186.53 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0581 | 0.0581 | 0.0581 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35093 | 0.35093 | 0.35093 | 0.0 | 0.19 Other | | 0.03944 | | | 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: 161774 ave 03 max 161503 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323006 ave 323006 max 323006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323006 Ave neighs/atom = 80.7515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.640782140826, Press = -1.24321214859889 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13106.023 -13106.023 -13258.254 -13258.254 294.50174 294.50174 67309.681 67309.681 -588.68645 -588.68645 27000 -13104.188 -13104.188 -13256.191 -13256.191 294.0613 294.0613 67303.694 67303.694 -448.85998 -448.85998 Loop time of 173.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.497 ns/day, 48.307 hours/ns, 5.750 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.47 | 173.47 | 173.47 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058192 | 0.058192 | 0.058192 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33815 | 0.33815 | 0.33815 | 0.0 | 0.19 Other | | 0.03946 | | | 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: 161655 ave 161655 max 161655 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323310 ave 323310 max 323310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323310 Ave neighs/atom = 80.8275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.659723605089, Press = -0.934510803775971 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13104.188 -13104.188 -13256.191 -13256.191 294.0613 294.0613 67303.694 67303.694 -448.85998 -448.85998 28000 -13106.523 -13106.523 -13257.819 -13257.819 292.69206 292.69206 67310.158 67310.158 -616.37953 -616.37953 Loop time of 167.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.515 ns/day, 46.598 hours/ns, 5.961 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.37 | 167.37 | 167.37 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058588 | 0.058588 | 0.058588 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30027 | 0.30027 | 0.30027 | 0.0 | 0.18 Other | | 0.01954 | | | 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: 161591 ave 161591 max 161591 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323182 ave 323182 max 323182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323182 Ave neighs/atom = 80.7955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743276071305, Press = -0.637261402134968 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13106.523 -13106.523 -13257.819 -13257.819 292.69206 292.69206 67310.158 67310.158 -616.37953 -616.37953 29000 -13103.672 -13103.672 -13255.672 -13255.672 294.05455 294.05455 67367.19 67367.19 -1154.2341 -1154.2341 Loop time of 173.478 on 1 procs for 1000 steps with 4000 atoms Performance: 0.498 ns/day, 48.188 hours/ns, 5.764 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.91 | 172.91 | 172.91 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079454 | 0.079454 | 0.079454 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44992 | 0.44992 | 0.44992 | 0.0 | 0.26 Other | | 0.03945 | | | 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: 161566 ave 161566 max 161566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323132 ave 323132 max 323132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323132 Ave neighs/atom = 80.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.769210508989, Press = 0.25652217222291 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13103.672 -13103.672 -13255.672 -13255.672 294.05455 294.05455 67367.19 67367.19 -1154.2341 -1154.2341 30000 -13107.693 -13107.693 -13258.627 -13258.627 291.99232 291.99232 67354.165 67354.165 -1161.851 -1161.851 Loop time of 160.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.538 ns/day, 44.602 hours/ns, 6.228 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.22 | 160.22 | 160.22 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057911 | 0.057911 | 0.057911 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24856 | 0.24856 | 0.24856 | 0.0 | 0.15 Other | | 0.03958 | | | 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: 161562 ave 161562 max 161562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323124 ave 323124 max 323124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323124 Ave neighs/atom = 80.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868082663047, Press = 1.04407490240069 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13107.693 -13107.693 -13258.627 -13258.627 291.99232 291.99232 67354.165 67354.165 -1161.851 -1161.851 31000 -13104.528 -13104.528 -13254.588 -13254.588 290.30012 290.30012 67288.647 67288.647 -164.99426 -164.99426 Loop time of 143.771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.601 ns/day, 39.937 hours/ns, 6.955 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.46 | 143.46 | 143.46 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058257 | 0.058257 | 0.058257 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21859 | 0.21859 | 0.21859 | 0.0 | 0.15 Other | | 0.03936 | | | 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: 161550 ave 161550 max 161550 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323100 ave 323100 max 323100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323100 Ave neighs/atom = 80.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.864386780357, Press = 0.668547404941752 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13104.528 -13104.528 -13254.588 -13254.588 290.30012 290.30012 67288.647 67288.647 -164.99426 -164.99426 32000 -13107.924 -13107.924 -13258.091 -13258.091 290.50806 290.50806 67247.194 67247.194 85.177315 85.177315 Loop time of 146.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.591 ns/day, 40.622 hours/ns, 6.838 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 | 145.7 | 145.7 | 145.7 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058329 | 0.058329 | 0.058329 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46241 | 0.46241 | 0.46241 | 0.0 | 0.32 Other | | 0.01957 | | | 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: 161670 ave 161670 max 161670 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323340 ave 323340 max 323340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323340 Ave neighs/atom = 80.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802182497685, Press = 0.443515516756416 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13107.924 -13107.924 -13258.091 -13258.091 290.50806 290.50806 67247.194 67247.194 85.177315 85.177315 33000 -13108.507 -13108.507 -13257.622 -13257.622 288.47372 288.47372 67216.819 67216.819 474.57565 474.57565 Loop time of 147.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.584 ns/day, 41.092 hours/ns, 6.760 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.53 | 147.53 | 147.53 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039914 | 0.039914 | 0.039914 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32055 | 0.32055 | 0.32055 | 0.0 | 0.22 Other | | 0.03965 | | | 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: 161654 ave 161654 max 161654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323308 ave 323308 max 323308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323308 Ave neighs/atom = 80.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803896210222, Press = 0.336919102655248 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13108.507 -13108.507 -13257.622 -13257.622 288.47372 288.47372 67216.819 67216.819 474.57565 474.57565 34000 -13102.643 -13102.643 -13257.782 -13257.782 300.12517 300.12517 67179.056 67179.056 989.83047 989.83047 Loop time of 138.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.545 hours/ns, 7.207 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.34 | 138.34 | 138.34 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060668 | 0.060668 | 0.060668 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30327 | 0.30327 | 0.30327 | 0.0 | 0.22 Other | | 0.06006 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161706 ave 161706 max 161706 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323412 ave 323412 max 323412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323412 Ave neighs/atom = 80.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819806159143, Press = 0.264037553485965 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13102.643 -13102.643 -13257.782 -13257.782 300.12517 300.12517 67179.056 67179.056 989.83047 989.83047 35000 -13106.366 -13106.366 -13258.923 -13258.923 295.13186 295.13186 67114.997 67114.997 1694.5485 1694.5485 Loop time of 130.888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.660 ns/day, 36.358 hours/ns, 7.640 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.57 | 130.57 | 130.57 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039821 | 0.039821 | 0.039821 | 0.0 | 0.03 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.22262 | 0.22262 | 0.22262 | 0.0 | 0.17 Other | | 0.0599 | | | 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: 161786 ave 161786 max 161786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323572 ave 323572 max 323572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323572 Ave neighs/atom = 80.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848207397288, Press = -0.125943516693724 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13106.366 -13106.366 -13258.923 -13258.923 295.13186 295.13186 67114.997 67114.997 1694.5485 1694.5485 36000 -13107.334 -13107.334 -13257.517 -13257.517 290.54009 290.54009 67162.51 67162.51 1127.3602 1127.3602 Loop time of 112.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.275 hours/ns, 8.882 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.18 | 112.18 | 112.18 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058563 | 0.058563 | 0.058563 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33693 | 0.33693 | 0.33693 | 0.0 | 0.30 Other | | 0.01956 | | | 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: 161872 ave 161872 max 161872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323744 ave 323744 max 323744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323744 Ave neighs/atom = 80.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912457713387, Press = -0.718394122115432 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13107.334 -13107.334 -13257.517 -13257.517 290.54009 290.54009 67162.51 67162.51 1127.3602 1127.3602 37000 -13105.05 -13105.05 -13260.078 -13260.078 299.91295 299.91295 67229.733 67229.733 316.66359 316.66359 Loop time of 129.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.885 hours/ns, 7.741 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.84 | 128.84 | 128.84 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058921 | 0.058921 | 0.058921 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2629 | 0.2629 | 0.2629 | 0.0 | 0.20 Other | | 0.01981 | | | 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: 161850 ave 161850 max 161850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323700 ave 323700 max 323700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323700 Ave neighs/atom = 80.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.948729322722, Press = -0.644436106561292 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13105.05 -13105.05 -13260.078 -13260.078 299.91295 299.91295 67229.733 67229.733 316.66359 316.66359 38000 -13109.199 -13109.199 -13260.124 -13260.124 291.97422 291.97422 67230.524 67230.524 218.32742 218.32742 Loop time of 122.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.119 hours/ns, 8.141 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.59 | 122.59 | 122.59 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039082 | 0.039082 | 0.039082 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18186 | 0.18186 | 0.18186 | 0.0 | 0.15 Other | | 0.01986 | | | 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: 161718 ave 161718 max 161718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323436 ave 323436 max 323436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323436 Ave neighs/atom = 80.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.993004148075, Press = -0.555863062654996 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13109.199 -13109.199 -13260.124 -13260.124 291.97422 291.97422 67230.524 67230.524 218.32742 218.32742 39000 -13106.091 -13106.091 -13258.834 -13258.834 295.49168 295.49168 67222.667 67222.667 410.09521 410.09521 Loop time of 118.919 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.033 hours/ns, 8.409 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.52 | 118.52 | 118.52 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098786 | 0.098786 | 0.098786 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26123 | 0.26123 | 0.26123 | 0.0 | 0.22 Other | | 0.03979 | | | 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: 161673 ave 161673 max 161673 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323346 ave 323346 max 323346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323346 Ave neighs/atom = 80.8365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.018823665347, Press = -0.720990361107605 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13106.091 -13106.091 -13258.834 -13258.834 295.49168 295.49168 67222.667 67222.667 410.09521 410.09521 40000 -13102.416 -13102.416 -13256.751 -13256.751 298.57198 298.57198 67233.127 67233.127 401.72781 401.72781 Loop time of 95.2466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.457 hours/ns, 10.499 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.988 | 94.988 | 94.988 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038751 | 0.038751 | 0.038751 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20053 | 0.20053 | 0.20053 | 0.0 | 0.21 Other | | 0.01956 | | | 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: 161776 ave 161776 max 161776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323552 ave 323552 max 323552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323552 Ave neighs/atom = 80.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005545323447, Press = -1.61300141601279 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13102.416 -13102.416 -13256.751 -13256.751 298.57198 298.57198 67233.127 67233.127 401.72781 401.72781 41000 -13107.968 -13107.968 -13259.456 -13259.456 293.06251 293.06251 67263.94 67263.94 -108.81402 -108.81402 Loop time of 118.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.038 hours/ns, 8.408 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.63 | 118.63 | 118.63 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038839 | 0.038839 | 0.038839 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22349 | 0.22349 | 0.22349 | 0.0 | 0.19 Other | | 0.03965 | | | 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: 161688 ave 161688 max 161688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323376 ave 323376 max 323376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323376 Ave neighs/atom = 80.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.002392958564, Press = -1.51885575612196 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13107.968 -13107.968 -13259.456 -13259.456 293.06251 293.06251 67263.94 67263.94 -108.81402 -108.81402 42000 -13104.988 -13104.988 -13254.92 -13254.92 290.05294 290.05294 67292.179 67292.179 -209.43926 -209.43926 Loop time of 137.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.213 hours/ns, 7.269 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.29 | 137.29 | 137.29 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039211 | 0.039211 | 0.039211 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21252 | 0.21252 | 0.21252 | 0.0 | 0.15 Other | | 0.01987 | | | 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: 161656 ave 161656 max 161656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323312 ave 323312 max 323312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323312 Ave neighs/atom = 80.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.018639563845, Press = -0.959546839413074 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13104.988 -13104.988 -13254.92 -13254.92 290.05294 290.05294 67292.179 67292.179 -209.43926 -209.43926 43000 -13106.909 -13106.909 -13258.93 -13258.93 294.09576 294.09576 67292.604 67292.604 -407.65058 -407.65058 Loop time of 174.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.494 ns/day, 48.599 hours/ns, 5.716 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.56 | 174.56 | 174.56 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079567 | 0.079567 | 0.079567 | 0.0 | 0.05 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.27582 | 0.27582 | 0.27582 | 0.0 | 0.16 Other | | 0.03981 | | | 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: 161604 ave 161604 max 161604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323208 ave 323208 max 323208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323208 Ave neighs/atom = 80.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.028439538029, Press = -0.691402794091531 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13106.909 -13106.909 -13258.93 -13258.93 294.09576 294.09576 67292.604 67292.604 -407.65058 -407.65058 44000 -13106.318 -13106.318 -13258.834 -13258.834 295.05375 295.05375 67299.934 67299.934 -478.68544 -478.68544 Loop time of 144.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.597 ns/day, 40.184 hours/ns, 6.913 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 | 144.3 | 144.3 | 144.3 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039537 | 0.039537 | 0.039537 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28341 | 0.28341 | 0.28341 | 0.0 | 0.20 Other | | 0.03999 | | | 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: 161612 ave 161612 max 161612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323224 ave 323224 max 323224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323224 Ave neighs/atom = 80.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.074439687247, Press = -0.647489622675435 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13106.318 -13106.318 -13258.834 -13258.834 295.05375 295.05375 67299.934 67299.934 -478.68544 -478.68544 45000 -13104.081 -13104.081 -13256.397 -13256.397 294.66473 294.66473 67300.08 67300.08 -382.32982 -382.32982 Loop time of 111.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.927 hours/ns, 8.982 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.91 | 110.91 | 110.91 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16519 | 0.16519 | 0.16519 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24193 | 0.24193 | 0.24193 | 0.0 | 0.22 Other | | 0.01962 | | | 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: 161583 ave 161583 max 161583 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323166 ave 323166 max 323166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323166 Ave neighs/atom = 80.7915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.058310923979, Press = -0.403557329083194 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13104.081 -13104.081 -13256.397 -13256.397 294.66473 294.66473 67300.08 67300.08 -382.32982 -382.32982 46000 -13109.933 -13109.933 -13258.105 -13258.105 286.65039 286.65039 67274.159 67274.159 -232.88295 -232.88295 Loop time of 128.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.694 hours/ns, 7.782 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.07 | 128.07 | 128.07 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059813 | 0.059813 | 0.059813 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32242 | 0.32242 | 0.32242 | 0.0 | 0.25 Other | | 0.04019 | | | 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: 161581 ave 161581 max 161581 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323162 ave 323162 max 323162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323162 Ave neighs/atom = 80.7905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.036431045812, Press = -0.283618359509518 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13109.933 -13109.933 -13258.105 -13258.105 286.65039 286.65039 67274.159 67274.159 -232.88295 -232.88295 47000 -13102.991 -13102.991 -13257.488 -13257.488 298.88484 298.88484 67284.648 67284.648 -183.642 -183.642 Loop time of 131.303 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.473 hours/ns, 7.616 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.85 | 130.85 | 130.85 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31383 | 0.31383 | 0.31383 | 0.0 | 0.24 Other | | 0.01983 | | | 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: 161618 ave 161618 max 161618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323236 ave 323236 max 323236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323236 Ave neighs/atom = 80.809 Neighbor list builds = 0 Dangerous builds = 0 67259.0815773986 LAMMPS calculation completed