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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000478983 secs Initial system volume: 43614.201530518 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43614.202 43614.202 3204.831 3204.831 1000 -17527.9 -17527.9 -17659.499 -17659.499 254.58816 254.58816 44176.84 44176.84 -1947.126 -1947.126 Loop time of 22.0262 on 1 procs for 1000 steps with 4000 atoms Performance: 3.923 ns/day, 6.118 hours/ns, 45.400 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 | 21.337 | 21.337 | 21.337 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13926 | 0.13926 | 0.13926 | 0.0 | 0.63 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.46994 | 0.46994 | 0.46994 | 0.0 | 2.13 Other | | 0.07974 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17527.9 -17527.9 -17659.499 -17659.499 254.58816 254.58816 44176.84 44176.84 -1947.126 -1947.126 2000 -17538.651 -17538.651 -17671.107 -17671.107 256.24494 256.24494 44102.472 44102.472 -353.6229 -353.6229 Loop time of 26.0127 on 1 procs for 1000 steps with 4000 atoms Performance: 3.321 ns/day, 7.226 hours/ns, 38.443 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.377 | 25.377 | 25.377 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059777 | 0.059777 | 0.059777 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.49289 | 0.49289 | 0.49289 | 0.0 | 1.89 Other | | 0.0825 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533434 ave 533434 max 533434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533434 Ave neighs/atom = 133.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17538.651 -17538.651 -17671.107 -17671.107 256.24494 256.24494 44102.472 44102.472 -353.6229 -353.6229 3000 -17532.8 -17532.8 -17667.085 -17667.085 259.78439 259.78439 44078.297 44078.297 1168.7072 1168.7072 Loop time of 26.2674 on 1 procs for 1000 steps with 4000 atoms Performance: 3.289 ns/day, 7.296 hours/ns, 38.070 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.499 | 25.499 | 25.499 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17972 | 0.17972 | 0.17972 | 0.0 | 0.68 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.56885 | 0.56885 | 0.56885 | 0.0 | 2.17 Other | | 0.01979 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534446 ave 534446 max 534446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534446 Ave neighs/atom = 133.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17532.8 -17532.8 -17667.085 -17667.085 259.78439 259.78439 44078.297 44078.297 1168.7072 1168.7072 4000 -17536.378 -17536.378 -17664.896 -17664.896 248.62601 248.62601 44118.281 44118.281 -303.38528 -303.38528 Loop time of 25.2321 on 1 procs for 1000 steps with 4000 atoms Performance: 3.424 ns/day, 7.009 hours/ns, 39.632 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.555 | 24.555 | 24.555 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11893 | 0.11893 | 0.11893 | 0.0 | 0.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4976 | 0.4976 | 0.4976 | 0.0 | 1.97 Other | | 0.06042 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534342 ave 534342 max 534342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534342 Ave neighs/atom = 133.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17536.378 -17536.378 -17664.896 -17664.896 248.62601 248.62601 44118.281 44118.281 -303.38528 -303.38528 5000 -17536.62 -17536.62 -17669.313 -17669.313 256.70276 256.70276 44085.222 44085.222 530.87452 530.87452 Loop time of 24.9395 on 1 procs for 1000 steps with 4000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.097 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 | 24.306 | 24.306 | 24.306 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11194 | 0.11194 | 0.11194 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48145 | 0.48145 | 0.48145 | 0.0 | 1.93 Other | | 0.03968 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534008 ave 534008 max 534008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534008 Ave neighs/atom = 133.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.551646211342, Press = -12.1489852053659 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17536.62 -17536.62 -17669.313 -17669.313 256.70276 256.70276 44085.222 44085.222 530.87452 530.87452 6000 -17533.365 -17533.365 -17667.445 -17667.445 259.38604 259.38604 44138.647 44138.647 -1309.2388 -1309.2388 Loop time of 24.2196 on 1 procs for 1000 steps with 4000 atoms Performance: 3.567 ns/day, 6.728 hours/ns, 41.289 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 | 23.761 | 23.761 | 23.761 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096646 | 0.096646 | 0.096646 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32228 | 0.32228 | 0.32228 | 0.0 | 1.33 Other | | 0.03976 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534248 ave 534248 max 534248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534248 Ave neighs/atom = 133.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.675891275562, Press = -10.5898729078385 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17533.365 -17533.365 -17667.445 -17667.445 259.38604 259.38604 44138.647 44138.647 -1309.2388 -1309.2388 7000 -17538.108 -17538.108 -17667.4 -17667.4 250.12415 250.12415 44058.984 44058.984 1802.1671 1802.1671 Loop time of 22.7305 on 1 procs for 1000 steps with 4000 atoms Performance: 3.801 ns/day, 6.314 hours/ns, 43.994 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.2 | 22.2 | 22.2 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07179 | 0.07179 | 0.07179 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41829 | 0.41829 | 0.41829 | 0.0 | 1.84 Other | | 0.0399 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534004 ave 529884 max 529884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529884 Ave neighs/atom = 132.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.081498802875, Press = 20.0851289676608 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17453.596 -17453.596 -17625.341 -17625.341 332.25125 332.25125 44229.922 44229.922 1192.5632 1192.5632 8000 -17449.651 -17449.651 -17625.521 -17625.521 340.23258 340.23258 44269.122 44269.122 -231.1753 -231.1753 Loop time of 24.491 on 1 procs for 1000 steps with 4000 atoms Performance: 3.528 ns/day, 6.803 hours/ns, 40.831 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 | 23.958 | 23.958 | 23.958 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099733 | 0.099733 | 0.099733 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39382 | 0.39382 | 0.39382 | 0.0 | 1.61 Other | | 0.0398 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531240 ave 531240 max 531240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531240 Ave neighs/atom = 132.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959052382291, Press = -23.4029170560562 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17449.651 -17449.651 -17625.521 -17625.521 340.23258 340.23258 44269.122 44269.122 -231.1753 -231.1753 9000 -17452.867 -17452.867 -17621.767 -17621.767 326.74781 326.74781 44295.729 44295.729 -962.35163 -962.35163 Loop time of 23.8393 on 1 procs for 1000 steps with 4000 atoms Performance: 3.624 ns/day, 6.622 hours/ns, 41.947 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.245 | 23.245 | 23.245 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099035 | 0.099035 | 0.099035 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4761 | 0.4761 | 0.4761 | 0.0 | 2.00 Other | | 0.01948 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531054 ave 531054 max 531054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531054 Ave neighs/atom = 132.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.99606087226, Press = 1.55441410784522 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17452.867 -17452.867 -17621.767 -17621.767 326.74781 326.74781 44295.729 44295.729 -962.35163 -962.35163 10000 -17448.794 -17448.794 -17621.844 -17621.844 334.77695 334.77695 44250.4 44250.4 892.44877 892.44877 Loop time of 25.1309 on 1 procs for 1000 steps with 4000 atoms Performance: 3.438 ns/day, 6.981 hours/ns, 39.792 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.452 | 24.452 | 24.452 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14249 | 0.14249 | 0.14249 | 0.0 | 0.57 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.49626 | 0.49626 | 0.49626 | 0.0 | 1.97 Other | | 0.04042 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530494 ave 530494 max 530494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530494 Ave neighs/atom = 132.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.023769588962, Press = -2.23244711402211 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17448.794 -17448.794 -17621.844 -17621.844 334.77695 334.77695 44250.4 44250.4 892.44877 892.44877 11000 -17453.466 -17453.466 -17622.579 -17622.579 327.15902 327.15902 44281.574 44281.574 -502.53829 -502.53829 Loop time of 23.3343 on 1 procs for 1000 steps with 4000 atoms Performance: 3.703 ns/day, 6.482 hours/ns, 42.855 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 | 22.555 | 22.555 | 22.555 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13943 | 0.13943 | 0.13943 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55981 | 0.55981 | 0.55981 | 0.0 | 2.40 Other | | 0.07987 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530898 ave 530898 max 530898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530898 Ave neighs/atom = 132.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.622729798932, Press = -7.52283902550482 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17453.466 -17453.466 -17622.579 -17622.579 327.15902 327.15902 44281.574 44281.574 -502.53829 -502.53829 12000 -17450.599 -17450.599 -17623.134 -17623.134 333.77916 333.77916 44278.372 44278.372 -416.92895 -416.92895 Loop time of 23.3176 on 1 procs for 1000 steps with 4000 atoms Performance: 3.705 ns/day, 6.477 hours/ns, 42.886 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.637 | 22.637 | 22.637 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19056 | 0.19056 | 0.19056 | 0.0 | 0.82 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44983 | 0.44983 | 0.44983 | 0.0 | 1.93 Other | | 0.03969 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530952 ave 530952 max 530952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530952 Ave neighs/atom = 132.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635530176018, Press = 3.63609301121819 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17450.599 -17450.599 -17623.134 -17623.134 333.77916 333.77916 44278.372 44278.372 -416.92895 -416.92895 13000 -17451.373 -17451.373 -17624.029 -17624.029 334.01457 334.01457 44224.476 44224.476 1648.4029 1648.4029 Loop time of 23.0132 on 1 procs for 1000 steps with 4000 atoms Performance: 3.754 ns/day, 6.393 hours/ns, 43.453 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.458 | 22.458 | 22.458 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039257 | 0.039257 | 0.039257 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47679 | 0.47679 | 0.47679 | 0.0 | 2.07 Other | | 0.0396 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530928 ave 530928 max 530928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530928 Ave neighs/atom = 132.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.423332723289, Press = -6.66624725504131 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17451.373 -17451.373 -17624.029 -17624.029 334.01457 334.01457 44224.476 44224.476 1648.4029 1648.4029 14000 -17447.027 -17447.027 -17620.758 -17620.758 336.09389 336.09389 44379.237 44379.237 -4117.8651 -4117.8651 Loop time of 23.6779 on 1 procs for 1000 steps with 4000 atoms Performance: 3.649 ns/day, 6.577 hours/ns, 42.234 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.014 | 23.014 | 23.014 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12043 | 0.12043 | 0.12043 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52359 | 0.52359 | 0.52359 | 0.0 | 2.21 Other | | 0.01966 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531352 ave 531352 max 531352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531352 Ave neighs/atom = 132.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.489248399823, Press = -4.53651066339995 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal olume v_V_metal Press v_P_metal 14000 -17514.936 -17514.936 -17654.42 -17654.42 269.83998 269.83998 44130.065 44130.065 801.98091 801.98091 15000 -17511.982 -17511.982 -17654.376 -17654.376 275.47249 275.47249 44175.941 44175.941 -929.63628 -929.63628 Loop time of 23.3426 on 1 procs for 1000 steps with 4000 atoms Performance: 3.701 ns/day, 6.484 hours/ns, 42.840 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.812 | 22.812 | 22.812 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098535 | 0.098535 | 0.098535 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39194 | 0.39194 | 0.39194 | 0.0 | 1.68 Other | | 0.03999 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533536 ave 533536 max 533536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533536 Ave neighs/atom = 133.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204163254974, Press = -0.534379685338107 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17511.982 -17511.982 -17654.376 -17654.376 275.47249 275.47249 44175.941 44175.941 -929.63628 -929.63628 16000 -17513.4 -17513.4 -17653.719 -17653.719 271.45639 271.45639 44146.169 44146.169 252.24279 252.24279 Loop time of 22.6575 on 1 procs for 1000 steps with 4000 atoms Performance: 3.813 ns/day, 6.294 hours/ns, 44.135 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 | 22.081 | 22.081 | 22.081 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096028 | 0.096028 | 0.096028 | 0.0 | 0.42 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.42058 | 0.42058 | 0.42058 | 0.0 | 1.86 Other | | 0.05995 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533294 ave 533294 max 533294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533294 Ave neighs/atom = 133.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.265179081576, Press = -4.40858128592847 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17513.4 -17513.4 -17653.719 -17653.719 271.45639 271.45639 44146.169 44146.169 252.24279 252.24279 17000 -17516.716 -17516.716 -17658.318 -17658.318 273.93934 273.93934 44056.17 44056.17 3350.0942 3350.0942 Loop time of 23.3406 on 1 procs for 1000 steps with 4000 atoms Performance: 3.702 ns/day, 6.484 hours/ns, 42.844 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.739 | 22.739 | 22.739 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098963 | 0.098963 | 0.098963 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46247 | 0.46247 | 0.46247 | 0.0 | 1.98 Other | | 0.0401 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533332 ave 533332 max 533332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533332 Ave neighs/atom = 133.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.248787428705, Press = -0.821904597991524 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17516.716 -17516.716 -17658.318 -17658.318 273.93934 273.93934 44056.17 44056.17 3350.0942 3350.0942 18000 -17512.865 -17512.865 -17654.662 -17654.662 274.31457 274.31457 44128.874 44128.874 843.56538 843.56538 Loop time of 22.1466 on 1 procs for 1000 steps with 4000 atoms Performance: 3.901 ns/day, 6.152 hours/ns, 45.154 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 | 21.513 | 21.513 | 21.513 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098992 | 0.098992 | 0.098992 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47421 | 0.47421 | 0.47421 | 0.0 | 2.14 Other | | 0.05995 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533810 ave 533810 max 533810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533810 Ave neighs/atom = 133.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.331999608465, Press = 4.03467529355295 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17512.865 -17512.865 -17654.662 -17654.662 274.31457 274.31457 44128.874 44128.874 843.56538 843.56538 19000 -17514.98 -17514.98 -17654.275 -17654.275 269.47528 269.47528 44168.095 44168.095 -692.2188 -692.2188 Loop time of 21.2369 on 1 procs for 1000 steps with 4000 atoms Performance: 4.068 ns/day, 5.899 hours/ns, 47.088 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.815 | 20.815 | 20.815 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078946 | 0.078946 | 0.078946 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28253 | 0.28253 | 0.28253 | 0.0 | 1.33 Other | | 0.06001 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533334 ave 533334 max 533334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533334 Ave neighs/atom = 133.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.349105293643, Press = 1.68928311622996 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17514.98 -17514.98 -17654.275 -17654.275 269.47528 269.47528 44168.095 44168.095 -692.2188 -692.2188 20000 -17514.541 -17514.541 -17656.627 -17656.627 274.87604 274.87604 44176.878 44176.878 -1294.8393 -1294.8393 Loop time of 19.8308 on 1 procs for 1000 steps with 4000 atoms Performance: 4.357 ns/day, 5.509 hours/ns, 50.427 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.36 | 19.36 | 19.36 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098562 | 0.098562 | 0.098562 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33239 | 0.33239 | 0.33239 | 0.0 | 1.68 Other | | 0.03982 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533324 ave 533324 max 533324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533324 Ave neighs/atom = 133.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459934424405, Press = -0.829859750516118 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17514.541 -17514.541 -17656.627 -17656.627 274.87604 274.87604 44176.878 44176.878 -1294.8393 -1294.8393 21000 -17510.886 -17510.886 -17653.724 -17653.724 276.3292 276.3292 44122.637 44122.637 1289.2077 1289.2077 Loop time of 20.6345 on 1 procs for 1000 steps with 4000 atoms Performance: 4.187 ns/day, 5.732 hours/ns, 48.462 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 | 20.035 | 20.035 | 20.035 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098699 | 0.098699 | 0.098699 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42271 | 0.42271 | 0.42271 | 0.0 | 2.05 Other | | 0.07826 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533526 ave 533526 max 533526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533526 Ave neighs/atom = 133.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471377635689, Press = -2.35970078257068 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17510.886 -17510.886 -17653.724 -17653.724 276.3292 276.3292 44122.637 44122.637 1289.2077 1289.2077 22000 -17516.314 -17516.314 -17655.294 -17655.294 268.86536 268.86536 44071.8 44071.8 3030.2057 3030.2057 Loop time of 18.9268 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.835 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 | 18.507 | 18.507 | 18.507 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078556 | 0.078556 | 0.078556 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2613 | 0.2613 | 0.2613 | 0.0 | 1.38 Other | | 0.07973 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533456 ave 533456 max 533456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533456 Ave neighs/atom = 133.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454494195015, Press = 3.25471728060824 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17516.314 -17516.314 -17655.294 -17655.294 268.86536 268.86536 44071.8 44071.8 3030.2057 3030.2057 23000 -17513.669 -17513.669 -17655.173 -17655.173 273.74795 273.74795 44147.248 44147.248 77.244524 77.244524 Loop time of 19.8978 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.527 hours/ns, 50.257 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.455 | 19.455 | 19.455 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038549 | 0.038549 | 0.038549 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38383 | 0.38383 | 0.38383 | 0.0 | 1.93 Other | | 0.02005 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533774 ave 533774 max 533774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533774 Ave neighs/atom = 133.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.441914676376, Press = 3.75802491770374 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17513.669 -17513.669 -17655.173 -17655.173 273.74795 273.74795 44147.248 44147.248 77.244524 77.244524 24000 -17511.687 -17511.687 -17654.23 -17654.23 275.75966 275.75966 44186.913 44186.913 -1325.1083 -1325.1083 Loop time of 19.023 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.568 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.543 | 18.543 | 18.543 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33163 | 0.33163 | 0.33163 | 0.0 | 1.74 Other | | 0.0401 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533462 ave 533462 max 533462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533462 Ave neighs/atom = 133.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398042175427, Press = 0.935544159620487 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17511.687 -17511.687 -17654.23 -17654.23 275.75966 275.75966 44186.913 44186.913 -1325.1083 -1325.1083 25000 -17518.224 -17518.224 -17657.784 -17657.784 269.98942 269.98942 44167.517 44167.517 -1131.024 -1131.024 Loop time of 19.9487 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.541 hours/ns, 50.129 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.496 | 19.496 | 19.496 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078808 | 0.078808 | 0.078808 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3343 | 0.3343 | 0.3343 | 0.0 | 1.68 Other | | 0.0399 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533256 ave 533256 max 533256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533256 Ave neighs/atom = 133.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.322249699835, Press = -1.82974858565284 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17518.224 -17518.224 -17657.784 -17657.784 269.98942 269.98942 44167.517 44167.517 -1131.024 -1131.024 26000 -17512.699 -17512.699 -17653.52 -17653.52 272.42824 272.42824 44121.339 44121.339 1327.2789 1327.2789 Loop time of 18.748 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.208 hours/ns, 53.339 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.279 | 18.279 | 18.279 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098778 | 0.098778 | 0.098778 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33069 | 0.33069 | 0.33069 | 0.0 | 1.76 Other | | 0.03982 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533734 ave 533734 max 533734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533734 Ave neighs/atom = 133.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.296933614763, Press = -0.731605742938792 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17512.699 -17512.699 -17653.52 -17653.52 272.42824 272.42824 44121.339 44121.339 1327.2789 1327.2789 2700 -17452.128 -17452.128 -17623.389 -17623.389 331.31477 331.31477 44276.484 44276.484 -431.38992 -431.38992 Loop time of 20.1523 on 1 procs for 1000 steps with 4000 atoms Performance: 4.287 ns/day, 5.598 hours/ns, 49.622 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.767 | 19.767 | 19.767 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.50 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26541 | 0.26541 | 0.26541 | 0.0 | 1.32 Other | | 0.02002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531126 ave 531126 max 531126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531126 Ave neighs/atom = 132.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87936306988, Press = -0.197164747009121 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17452.128 -17452.128 -17623.389 -17623.389 331.31477 331.31477 44276.484 44276.484 -431.38992 -431.38992 28000 -17451.043 -17451.043 -17622.82 -17622.82 332.31312 332.31312 44239.138 44239.138 1180.4089 1180.4089 Loop time of 20.6209 on 1 procs for 1000 steps with 4000 atoms Performance: 4.190 ns/day, 5.728 hours/ns, 48.495 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.121 | 20.121 | 20.121 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061138 | 0.061138 | 0.061138 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41835 | 0.41835 | 0.41835 | 0.0 | 2.03 Other | | 0.02043 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530712 ave 530712 max 530712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530712 Ave neighs/atom = 132.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880192396772, Press = 1.06362906059453 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17451.043 -17451.043 -17622.82 -17622.82 332.31312 332.31312 44239.138 44239.138 1180.4089 1180.4089 29000 -17453.725 -17453.725 -17622.21 -17622.21 325.94497 325.94497 44252.725 44252.725 640.92036 640.92036 Loop time of 18.5853 on 1 procs for 1000 steps with 4000 atoms Performance: 4.649 ns/day, 5.163 hours/ns, 53.806 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.163 | 18.163 | 18.163 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099379 | 0.099379 | 0.099379 | 0.0 | 0.53 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30256 | 0.30256 | 0.30256 | 0.0 | 1.63 Other | | 0.01995 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531204 ave 531204 max 531204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531204 Ave neighs/atom = 132.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819520406583, Press = -5.14596156080418 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17453.725 -17453.725 -17622.21 -17622.21 325.94497 325.94497 44252.725 44252.725 640.92036 640.92036 30000 -17449.635 -17449.635 -17621.984 -17621.984 333.4198 333.4198 44312.041 44312.041 -1643.2887 -1643.2887 Loop time of 19.1256 on 1 procs for 1000 steps with 4000 atoms Performance: 4.518 ns/day, 5.313 hours/ns, 52.286 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 | 18.662 | 18.662 | 18.662 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078794 | 0.078794 | 0.078794 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30525 | 0.30525 | 0.30525 | 0.0 | 1.60 Other | | 0.07955 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531020 ave 531020 max 531020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531020 Ave neighs/atom = 132.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.77553645107, Press = 1.75772017301712 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17449.635 -17449.635 -17621.984 -17621.984 333.4198 333.4198 44312.041 44312.041 -1643.2887 -1643.2887 31000 -17451.606 -17451.606 -17625.895 -17625.895 337.17432 337.17432 44225.003 44225.003 1409.3481 1409.3481 Loop time of 18.6645 on 1 procs for 1000 steps with 4000 atoms Performance: 4.629 ns/day, 5.185 hours/ns, 53.578 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.023 | 18.023 | 18.023 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44262 | 0.44262 | 0.44262 | 0.0 | 2.37 Other | | 0.07965 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530538 ave 530538 max 530538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530538 Ave neighs/atom = 132.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.790280259052, Press = -0.290010065645037 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17451.606 -17451.606 -17625.895 -17625.895 337.17432 337.17432 44225.003 44225.003 1409.3481 1409.3481 32000 -17450.416 -17450.416 -17621.961 -17621.961 331.86455 331.86455 44290.917 44290.917 -735.39067 -735.39067 Loop time of 17.8981 on 1 procs for 1000 steps with 4000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.872 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 | 17.528 | 17.528 | 17.528 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088947 | 0.088947 | 0.088947 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26134 | 0.26134 | 0.26134 | 0.0 | 1.46 Other | | 0.01949 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531182 ave 531182 max 531182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531182 Ave neighs/atom = 132.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754609712017, Press = -1.13888420851982 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17450.416 -17450.416 -17621.961 -17621.961 331.86455 331.86455 44290.917 44290.917 -735.39067 -735.39067 33000 -17450.811 -17450.811 -17623.733 -17623.733 334.53019 334.53019 44287.133 44287.133 -780.97147 -780.97147 Loop time of 17.7174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.877 ns/day, 4.922 hours/ns, 56.442 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.265 | 17.265 | 17.265 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099219 | 0.099219 | 0.099219 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33335 | 0.33335 | 0.33335 | 0.0 | 1.88 Other | | 0.01976 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530532 ave 530532 max 530532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530532 Ave neighs/atom = 132.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784125575273, Press = 0.895026157735816 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17450.811 -17450.811 -17623.733 -17623.733 334.53019 334.53019 44287.133 44287.133 -780.97147 -780.97147 34000 -17446.074 -17446.074 -17621.049 -17621.049 338.50015 338.50015 44196.437 44196.437 3149.0604 3149.0604 Loop time of 13.4968 on 1 procs for 1000 steps with 4000 atoms Performance: 6.402 ns/day, 3.749 hours/ns, 74.091 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.139 | 13.139 | 13.139 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078382 | 0.078382 | 0.078382 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2597 | 0.2597 | 0.2597 | 0.0 | 1.92 Other | | 0.01945 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530732 ave 530732 max 530732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530732 Ave neighs/atom = 132.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.805689772162, Press = -0.881585587233007 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17446.074 -17446.074 -17621.049 -17621.049 338.50015 338.50015 44196.437 44196.437 3149.0604 3149.0604 35000 -17454.632 -17454.632 -17623.121 -17623.121 325.95311 325.95311 44325.185 44325.185 -2317.584 -2317.584 Loop time of 17.554 on 1 procs for 1000 steps with 4000 atoms Performance: 4.922 ns/day, 4.876 hours/ns, 56.967 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.035 | 17.035 | 17.035 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098974 | 0.098974 | 0.098974 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38051 | 0.38051 | 0.38051 | 0.0 | 2.17 Other | | 0.03976 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531028 ave 531028 max 531028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531028 Ave neighs/atom = 132.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855640913901, Press = -1.592639247372 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17454.632 -17454.632 -17623.121 -17623.121 325.95311 325.95311 44325.185 44325.185 -2317.584 -2317.584 36000 -17453.366 -17453.366 -17623.329 -17623.329 328.80381 328.80381 44241.205 44241.205 955.51818 955.51818 Loop time of 15.7082 on 1 procs for 1000 steps with 4000 atoms Performance: 5.500 ns/day, 4.363 hours/ns, 63.661 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.247 | 15.247 | 15.247 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088688 | 0.088688 | 0.088688 | 0.0 | 0.56 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3329 | 0.3329 | 0.3329 | 0.0 | 2.12 Other | | 0.03941 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530162 ave 530162 max 530162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530162 Ave neighs/atom = 132.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859327131703, Press = 1.35680715375533 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17453.366 -17453.366 -17623.329 -17623.329 328.80381 328.80381 44241.205 44241.205 955.51818 955.51818 37000 -17450.763 -17450.763 -17622.296 -17622.296 331.84284 331.84284 44266.115 44266.115 195.24413 195.24413 Loop time of 17.1477 on 1 procs for 1000 steps with 4000 atoms Performance: 5.039 ns/day, 4.763 hours/ns, 58.317 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 | 16.707 | 16.707 | 16.707 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038722 | 0.038722 | 0.038722 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34143 | 0.34143 | 0.34143 | 0.0 | 1.99 Other | | 0.06061 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530858 ave 530858 max 530858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530858 Ave neighs/atom = 132.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881453911323, Press = -1.60459262382321 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17450.763 -17450.763 -17622.296 -17622.296 331.84284 331.84284 44266.115 44266.115 195.24413 195.24413 38000 -17452.881 -17452.881 -17624.989 -17624.989 332.95539 332.95539 44290.968 44290.968 -1178.6232 -1178.6232 Loop time of 17.3115 on 1 procs for 1000 steps with 4000 atoms Performance: 4.991 ns/day, 4.809 hours/ns, 57.765 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.812 | 16.812 | 16.812 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098531 | 0.098531 | 0.098531 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36077 | 0.36077 | 0.36077 | 0.0 | 2.08 Other | | 0.03973 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530886 ave 530886 max 530886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530886 Ave neighs/atom = 132.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8137652808, Press = 0.538570301340237 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17452.881 -17452.881 -17624.989 -17624.989 332.95539 332.95539 44290.968 44290.968 -1178.6232 -1178.6232 39000 -17445.612 -17445.612 -17622.609 -17622.609 342.41302 342.41302 44205.811 44205.811 2707.5425 2707.5425 Loop time of 16.4308 on 1 procs for 1000 steps with 4000 atoms Performance: 5.258 ns/day, 4.564 hours/ns, 60.861 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.989 | 15.989 | 15.989 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058556 | 0.058556 | 0.058556 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36348 | 0.36348 | 0.36348 | 0.0 | 2.21 Other | | 0.0198 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530714 ave 530714 max 530714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530714 Ave neighs/atom = 132.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847558664077, Press = 0.190216882887165 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17445.612 -17445.612 -17622.609 -17622.609 342.41302 342.41302 44205.811 44205.811 2707.5425 2707.5425 40000 -17453.142 -17453.142 -17621.757 -17621.757 326.19658 326.19658 44334.429 44334.429 -2560.8324 -2560.8324 Loop time of 16.1442 on 1 procs for 1000 steps with 4000 atoms Performance: 5.352 ns/day, 4.484 hours/ns, 61.942 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.8 | 15.8 | 15.8 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058801 | 0.058801 | 0.058801 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2655 | 0.2655 | 0.2655 | 0.0 | 1.64 Other | | 0.01981 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531102 ave 531102 max 531102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531102 Ave neighs/atom = 132.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907665886419, Press = -1.81400919129817 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17453.142 -17453.142 -17621.757 -17621.757 326.19658 326.19658 44334.429 44334.429 -2560.8324 -2560.8324 41000 -17444.78 -17444.78 -17622.517 -17622.517 343.84316 343.84316 44285.58 44285.58 -543.34679 -543.34679 Loop time of 17.0327 on 1 procs for 1000 steps with 4000 atoms Performance: 5.073 ns/day, 4.731 hours/ns, 58.710 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.652 | 16.652 | 16.652 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078368 | 0.078368 | 0.078368 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26249 | 0.26249 | 0.26249 | 0.0 | 1.54 Other | | 0.03951 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1togram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533046 ave 533046 max 533046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533046 Ave neighs/atom = 133.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899440012822, Press = 0.0127891331615845 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17490.444 -17490.444 -17645.23 -17645.23 299.44414 299.44414 44218.253 44218.253 -1234.7695 -1234.7695 42000 -17500.824 -17500.824 -17648.049 -17648.049 284.8165 284.8165 44223.618 44223.618 -1955.8313 -1955.8313 Loop time of 16.8487 on 1 procs for 1000 steps with 4000 atoms Performance: 5.128 ns/day, 4.680 hours/ns, 59.352 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.349 | 16.349 | 16.349 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078754 | 0.078754 | 0.078754 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38153 | 0.38153 | 0.38153 | 0.0 | 2.26 Other | | 0.03961 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532564 ave 532564 max 532564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532564 Ave neighs/atom = 133.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873999620507, Press = -0.8133035285635 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17500.824 -17500.824 -17648.049 -17648.049 284.8165 284.8165 44223.618 44223.618 -1955.8313 -1955.8313 43000 -17491.866 -17491.866 -17644.613 -17644.613 295.49955 295.49955 44262.489 44262.489 -2941.8269 -2941.8269 Loop time of 17.7979 on 1 procs for 1000 steps with 4000 atoms Performance: 4.855 ns/day, 4.944 hours/ns, 56.187 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.376 | 17.376 | 17.376 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098948 | 0.098948 | 0.098948 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28266 | 0.28266 | 0.28266 | 0.0 | 1.59 Other | | 0.03991 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532716 ave 532716 max 532716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532716 Ave neighs/atom = 133.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.854659816259, Press = -0.493406809151536 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17491.866 -17491.866 -17644.613 -17644.613 295.49955 295.49955 44262.489 44262.489 -2941.8269 -2941.8269 44000 -17492.27 -17492.27 -17643.784 -17643.784 293.11366 293.11366 44229.143 44229.143 -1506.9393 -1506.9393 Loop time of 17.6077 on 1 procs for 1000 steps with 4000 atoms Performance: 4.907 ns/day, 4.891 hours/ns, 56.793 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.16 | 17.16 | 17.16 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12006 | 0.12006 | 0.12006 | 0.0 | 0.68 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30164 | 0.30164 | 0.30164 | 0.0 | 1.71 Other | | 0.02569 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532660 ave 532660 max 532660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532660 Ave neighs/atom = 133.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871207812591, Press = -0.180316453790158 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17492.27 -17492.27 -17643.784 -17643.784 293.11366 293.11366 44229.143 44229.143 -1506.9393 -1506.9393 45000 -17490.1 -17490.1 -17642.783 -17642.783 295.37605 295.37605 44215.221 44215.221 -825.20687 -825.20687 Loop time of 16.4162 on 1 procs for 1000 steps with 4000 atoms Performance: 5.263 ns/day, 4.560 hours/ns, 60.915 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.034 | 16.034 | 16.034 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079139 | 0.079139 | 0.079139 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28313 | 0.28313 | 0.28313 | 0.0 | 1.72 Other | | 0.02018 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532450 ave 532450 max 532450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532450 Ave neighs/atom = 133.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932914278835, Press = 0.0832978022641305 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17490.1 -17490.1 -17642.783 -17642.783 295.37605 295.37605 44215.221 44215.221 -825.20687 -825.20687 46000 -17493.069 -17493.069 -17644.21 -17644.21 292.39215 292.39215 44206.487 44206.487 -690.73241 -690.73241 Loop time of 15.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 5.547 ns/day, 4.327 hours/ns, 64.196 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.176 | 15.176 | 15.176 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078724 | 0.078724 | 0.078724 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30254 | 0.30254 | 0.30254 | 0.0 | 1.94 Other | | 0.01986 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532506 ave 532506 max 532506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532506 Ave neighs/atom = 133.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945373206926, Press = -0.185904464621109 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17493.069 -17493.069 -17644.21 -17644.21 292.39215 292.39215 44206.487 44206.487 -690.73241 -690.73241 47000 -17490.492 -17490.492 -17643.711 -17643.711 296.4131 296.4131 44235.621 44235.621 -1755.3334 -1755.3334 Loop time of 13.5487 on 1 procs for 1000 steps with 4000 atoms Performance: 6.377 ns/day, 3.764 hours/ns, 73.808 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 | 13.216 | 13.216 | 13.216 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058612 | 0.058612 | 0.058612 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25453 | 0.25453 | 0.25453 | 0.0 | 1.88 Other | | 0.01962 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532632 ave 532632 max 532632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532632 Ave neighs/atom = 133.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.000141850088, Press = -0.841591717018577 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17490.492 -17490.492 -17643.711 -17643.711 296.4131 296.4131 44235.621 44235.621 -1755.3334 -1755.3334 48000 -17492.171 -17492.171 -17641.955 -17641.955 289.76691 289.76691 44249.229 44249.229 -2152.1465 -2152.1465 Loop time of 15.0973 on 1 procs for 1000 steps with 4000 atoms Performance: 5.723 ns/day, 4.194 hours/ns, 66.237 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.756 | 14.756 | 14.756 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 0.79 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20196 | 0.20196 | 0.20196 | 0.0 | 1.34 Other | | 0.0202 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532442 ave 532442 max 532442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532442 Ave neighs/atom = 133.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.009562133104, Press = -1.10159836800443 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17492.171 -17492.171 -17641.955 -17641.955 289.76691 289.76691 44249.229 44249.229 -2152.1465 -2152.1465 49000 -17494.995 -17494.995 -17646.368 -17646.368 292.84088 292.84088 44207.418 44207.418 -972.53712 -972.53712 Loop time of 15.0744 on 1 procs for 1000 steps with 4000 atoms Performance: 5.732 ns/day, 4.187 hours/ns, 66.338 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.693 | 14.693 | 14.693 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069642 | 0.069642 | 0.069642 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29156 | 0.29156 | 0.29156 | 0.0 | 1.93 Other | | 0.01983 | | | 0.13 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532126 ave 532126 max 532126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532126 Ave neighs/atom = 133.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.05665656369, Press = -0.473639854914159 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17494.995 -17494.995 -17646.368 -17646.368 292.84088 292.84088 44207.418 44207.418 -972.53712 -972.53712 50000 -17490.572 -17490.572 -17645.474 -17645.474 299.66841 299.66841 44208.905 44208.905 -879.24174 -879.24174 Loop time of 16.684 on 1 procs for 1000 steps with 4000 atoms Performance: 5.179 ns/day, 4.634 hours/ns, 59.938 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.271 | 16.271 | 16.271 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079546 | 0.079546 | 0.079546 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31377 | 0.31377 | 0.31377 | 0.0 | 1.88 Other | | 0.01995 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532922 ave 532922 max 532922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532922 Ave neighs/atom = 133.231 Neighbor list builds = 0 Dangerous builds = 0 44187.8760378107 LAMMPS calculation completed