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 = 3.1652 3.1652 3.1652 Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00027895 secs WWARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 31710.5270189675 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2689 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) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17724.253 -17724.253 -17800 -17800 293.15 293.15 31710.527 31710.527 2551.4107 2551.4107 1000 -17654.347 -17654.347 -17725.907 -17725.907 276.94439 276.94439 31702.174 31702.174 334.9191 334.9191 Loop time of 7.60048 on 1 procs for 1000 steps with 2000 atoms Performance: 11.368 ns/day, 2.111 hours/ns, 131.571 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 | 7.2061 | 7.2061 | 7.2061 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11951 | 0.11951 | 0.11951 | 0.0 | 1.57 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26396 | 0.26396 | 0.26396 | 0.0 | 3.47 Other | | 0.01085 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17654.347 -17654.347 -17725.907 -17725.907 276.94439 276.94439 31702.174 31702.174 334.9191 334.9191 2000 -17649.213 -17649.213 -17728.162 -17728.162 305.54136 305.54136 31700.302 31700.302 1336.0031 1336.0031 Loop time of 8.56169 on 1 procs for 1000 steps with 2000 atoms Performance: 10.091 ns/day, 2.378 hours/ns, 116.799 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 | 8.2325 | 8.2325 | 8.2325 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080831 | 0.080831 | 0.080831 | 0.0 | 0.94 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21693 | 0.21693 | 0.21693 | 0.0 | 2.53 Other | | 0.03136 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982 ave 2982 max 2982 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: 117546 ave 117546 max 117546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117546 Ave neighs/atom = 58.773 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) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotaltmetal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17649.213 -17649.213 -17728.162 -17728.162 305.54136 305.54136 31700.302 31700.302 1336.0031 1336.0031 3000 -17654.877 -17654.877 -17729.173 -17729.173 287.53177 287.53177 31724.717 31724.717 -584.03476 -584.03476 Loop time of 8.53009 on 1 procs for 1000 steps with 2000 atoms Performance: 10.129 ns/day, 2.369 hours/ns, 117.232 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 | 8.2936 | 8.2936 | 8.2936 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039906 | 0.039906 | 0.039906 | 0.0 | 0.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16547 | 0.16547 | 0.16547 | 0.0 | 1.94 Other | | 0.03104 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3003 ave 3003 max 3003 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: 117460 ave 117460 max 117460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117460 Ave neighs/atom = 58.73 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) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17654.877 -17654.877 -17729.173 -17729.173 287.53177 287.53177 31724.717 31724.717 -584.03476 -584.03476 4000 -17649.103 -17649.103 -17725.651 -17725.651 296.24777 296.24777 31698.773 31698.773 1433.1028 1433.1028 Loop time of 8.14645 on 1 procs for 1000 steps with 2000 atoms Performance: 10.606 ns/day, 2.263 hours/ns, 122.753 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 | 7.7609 | 7.7609 | 7.7609 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059698 | 0.059698 | 0.059698 | 0.0 | 0.73 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27492 | 0.27492 | 0.27492 | 0.0 | 3.37 Other | | 0.05092 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3006 ave 3006 max 3006 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: 117320 ave 117320 max 117320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117320 Ave neighs/atom = 58.66 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) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17649.103 -17649.103 -17725.651 -17725.651 296.24777 296.24777 31698.773 31698.773 1433.1028 1433.1028 5000 -17654.042 -17654.042 -17728.637 -17728.637 288.69051 288.69051 31701.889 31701.889 1444.2073 1444.2073 Loop time of 8.20468 on 1 procs for 1000 steps with 2000 atoms Performance: 10.531 ns/day, 2.279 hours/ns, 121.882 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 | 7.9491 | 7.9491 | 7.9491 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08032 | 0.08032 | 0.08032 | 0.0 | 0.95 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2054 | 0.2054 | 0.2054 | 0.0 | 2.44 Other | | 0.01077 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3035 ave 3035 max 3035 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: 117806 ave 117806 max 117806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117806 Ave neighs/atom = 58.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 327.630249684108, Press = -231.440058235259 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17632.448 -17632.448 -17718.657 -17718.657 333.63754 333.63754 31735.558 31735.558 -5298.6483 -5298.6483 6000 -17634.835 -17634.835 -17720.788 -17720.788 332.64624 332.64624 31679.787 31679.787 3079.26 3079.26 Loop time of 8.90451 on 1 procs for 1000 steps with 2000 atoms Performance: 9.703 ns/day, 2.473 hours/ns, 112.303 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.564 | 8.564 | 8.564 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039994 | 0.039994 | 0.039994 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28971 | 0.28971 | 0.28971 | 0.0 | 3.25 Other | | 0.01083 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3016 ave 3016 max 3016 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: 117490 ave 117490 max 117490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117490 Ave neighs/atom = 58.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.503546408601, Press = -74.3263014135978 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17634.835 -17634.835 -17720.788 -17720.788 332.64624 332.64624 31679.787 31679.787 3079.26 3079.26 7000 -17630.912 -17630.912 -17716.596 -17716.596 331.60328 331.60328 31673.407 31673.407 2948.3709 2948.3709 Loop time of 8.2167 on 1 procs for 1000 steps with 2000 atoms Performance: 10.515 ns/day, 2.282 hours/ns, 121.703 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 | 7.8908 | 7.8908 | 7.8908 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040081 | 0.040081 | 0.040081 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19996 | 0.19996 | 0.19996 | 0.0 | 2.43 Other | | 0.08581 | | | 1.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3003 ave 3003 max 3003 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: 117624 ave 117624 max 117624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117624 Ave neighs/atom = 58.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.500155660871, Press = 3.6939417308132e Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17630.912 -17630.912 -17716.596 -17716.596 331.60328 331.60328 31673.407 31673.407 2948.3709 2948.3709 8000 -17627.727 -17627.727 -17713.663 -17713.663 332.58279 332.58279 31700.246 31700.246 -1309.8281 -1309.8281 Loop time of 8.85157 on 1 procs for 1000 steps with 2000 atoms Performance: 9.761 ns/day, 2.459 hours/ns, 112.974 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4809 | 8.4809 | 8.4809 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080748 | 0.080748 | 0.080748 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24909 | 0.24909 | 0.24909 | 0.0 | 2.81 Other | | 0.04077 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3026 ave 3026 max 3026 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: 117754 ave 117754 max 117754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117754 Ave neighs/atom = 58.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.639957183485, Press = -18.450279781799 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17627.727 -17627.727 -17713.663 -17713.663 332.58279 332.58279 31700.246 31700.246 -1309.8281 -1309.8281 9000 -17632.235 -17632.235 -17718.466 -17718.466 333.72255 333.72255 31687.499 31687.499 1916.7647 1916.7647 Loop time of 8.77087 on 1 procs for 1000 steps with 2000 atoms Performance: 9.851 ns/day, 2.436 hours/ns, 114.014 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4503 | 8.4503 | 8.4503 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059975 | 0.059975 | 0.059975 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24973 | 0.24973 | 0.24973 | 0.0 | 2.85 Other | | 0.01084 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3026 ave 3026 max 3026 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: 117722 ave 117722 max 117722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117722 Ave neighs/atom = 58.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.286981885519, Press = -9.8852796014788 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17632.235 -17632.235 -17718.466 -17718.466 333.72255 333.72255 31687.499 31687.499 1916.7647 1916.7647 10000 -17631.196 -17631.196 -17717.155 -17717.155 332.66998 332.66998 31696.226 31696.226 730.72687 730.72687 Loop time of 8.40945 on 1 procs for 1000 steps with 2000 atoms Performance: 10.274 ns/day, 2.336 hours/ns, 118.914 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenaP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0295 | 8.0295 | 8.0295 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079942 | 0.079942 | 0.079942 | 0.0 | 0.95 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26917 | 0.26917 | 0.26917 | 0.0 | 3.20 Other | | 0.03084 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2986 ave 2986 max 2986 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: 117604 ave 117604 max 117604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117604 Ave neighs/atom = 58.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.508210333434, Press = -12.4760815553283 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17631.196 -17631.196 -17717.155 -17717.155 332.66998 332.66998 31696.226 31696.226 730.72687 730.72687 11000 -17633.779 -17633.779 -17718.306 -17718.306 327.1284 327.1284 31684.39 31684.39 1567.8165 1567.8165 Loop time of 8.52084 on 1 procs for 1000 steps with 2000 atoms Performance: 10.140 ns/day, 2.367 hours/ns, 117.359 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 | 8.0399 | 8.0399 | 8.0399 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059973 | 0.059973 | 0.059973 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.38986 | 0.38986 | 0.38986 | 0.0 | 4.58 Other | | 0.03109 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2999 ave 2999 max 2999 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: 117618 ave 117618 max 117618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117618 Ave neighs/atom = 58.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.304233337629, Press = -1.03502468891833 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17633.779 -17633.779 -17718.306 -17718.306 327.1284 327.1284 31684.39 31684.39 1567.8165 1567.8165 12000 -17631.012 -17631.012 -17716.27 -17716.27 329.95805 329.95805 31707.019 31707.019 -1240.5924 -1240.5924 Loop time of 8.08842 on 1 procs for 1000 steps with 2000 atoms Performance: 10.682 ns/day, 2.247 hours/ns, 123.634 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7361 | 7.7361 | 7.7361 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032924 | 0.032924 | 0.032924 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26842 | 0.26842 | 0.26842 | 0.0 | 3.32 Other | | 0.05097 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3032 ave 3032 max 3032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 m0n Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117698 ave 117698 max 117698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117698 Ave neighs/atom = 58.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.614916561633, Press = -11.9300085342718 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17631.012 -17631.012 -17716.27 -17716.27 329.95805 329.95805 31707.019 31707.019 -1240.5924 -1240.5924 13000 -17631.362 -17631.362 -17716.32 -17716.32 328.79718 328.79718 31692.832 31692.832 -96.292378 -96.292378 Loop time of 8.71259 on 1 procs for 1000 steps with 2000 atoms Performance: 9.917 ns/day, 2.420 hours/ns, 114.776 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4232 | 8.4232 | 8.4232 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01997 | 0.01997 | 0.01997 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25848 | 0.25848 | 0.25848 | 0.0 | 2.97 Other | | 0.0109 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3044 ave 3044 max 3044 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: 117572 ave 117572 max 117572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117572 Ave neighs/atom = 58.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.583869624934, Press = -1.16042397022721 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17631.362 -17631.362 -17716.32 -17716.32 328.79718 328.79718 31692.832 31692.832 -96.292378 -96.292378 14000 -17629.159 -17629.159 -17715.896 -17715.896 335.68334 335.68334 31693.461 31693.461 1052.5044 1052.5044 Loop time of 7.9305 on 1 procs for 1000 steps with 2000 atoms Performance: 10.895 ns/day, 2.203 hours/ns, 126.095 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6231 | 7.6231 | 7.6231 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080595 | 0.080595 | 0.080595 | 0.0 | 1.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19603 | 0.19603 | 0.19603 | 0.0 | 2.47 Other | | 0.03076 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3015 ave 3015 max 3015 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: 117656 ave 117656 max 117656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117656 Ave neighs/atom = 58.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421941188138, Press = -13.9995711448601 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17629.159 -17629.159 -17715.896 -17715.896 335.68334 335.68334 31693.461 31693.461 1052.5044 1052.5044 15000 -17629.922 -17629.922 2-17716.902 -17716.902 336.61886 336.61886 31718.659 31718.659 -1655.292 -1655.292 Loop time of 8.70908 on 1 procs for 1000 steps with 2000 atoms Performance: 9.921 ns/day, 2.419 hours/ns, 114.823 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3697 | 8.3697 | 8.3697 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090002 | 0.090002 | 0.090002 | 0.0 | 1.03 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.23856 | 0.23856 | 0.23856 | 0.0 | 2.74 Other | | 0.01079 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2992 ave 2992 max 2992 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: 117654 ave 117654 max 117654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117654 Ave neighs/atom = 58.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.506937359022, Press = -5.9510606626683 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17629.922 -17629.922 -17716.902 -17716.902 336.61886 336.61886 31718.659 31718.659 -1655.292 -1655.292 16000 -17633.596 -17633.596 -17717.35 -17717.35 324.13692 324.13692 31713.723 31713.723 -2356.6355 -2356.6355 Loop time of 8.52834 on 1 procs for 1000 steps with 2000 atoms Performance: 10.131 ns/day, 2.369 hours/ns, 117.256 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 | 8.2983 | 8.2983 | 8.2983 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16868 | 0.16868 | 0.16868 | 0.0 | 1.98 Other | | 0.04153 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3008 ave 3008 max 3008 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: 117538 ave 117538 max 117538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117538 Ave neighs/atom = 58.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.573682623466, Press = -9.78302266230782 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17633.596 -17633.596 -17717.35 -17717.35 324.13692 324.13692 31713.723 31713.723 -2356.6355 -2356.6355 17000 -17627.543 -17627.543 -17715.064 -17715.064 338.71494 338.71494 31690.518 31690.518 342.50585 342.50585 Loop time of 8.36115 on 1 procs for 1000 steps with 2000 atoms Performance: 10.334 ns/day, 2.323 hours/ns, 119.601 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 | 8.0621 | 8.0621 | 8.0621 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039688 | 0.039688 | 0.039688 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24848 | 0.24848 | 0.24848 | 0.0 | 2.97 Other | | 0.01084 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3009 ave 3009 max 3009 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: 117602 ave 117602 max 117602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117602 Ave neighs/atom = 58.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.635787896534, Press = 2.69715817314195 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17627.543 -17627.543 -17715.064 -17715.064 338.71494 338.71494 31690.518 31690.518 342.50585 342.50585 18000 -17631.797 -17631.797 -17719.161 -17719.161 338.10475 338.10475 31684.256 31684.256 2414.4868 2414.4868 Loop time of 8.90345 on 1 procs for 1000 steps with 2000 atoms Performance: 9.704 ns/day, 2.473 hours/ns, 112.316 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5822 | 8.5822 | 8.5822 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060347 | 0.060347 | 0.060347 | 0.0 | 0.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24987 | 0.24987 | 0.24987 | 0.0 | 2.81 Other | | 0.01096 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3009 ave 3009 max 3009 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: 117724 ave 117724 max 117724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117724 Ave neighs/atom = 58.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.714482521648, Press = -7.31670624042508 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17631.797 -17631.797 -17719.161 -17719.161 338.10475 338.10475 31684.256 31684.256 2414.4868 2414.4868 19000 -17629.835 -17629.835 -17717.238 -17717.238 338.26029 338.26029 31691.877 31691.877 280.65325 280.65325 Loop time of 8.53392 on 1 procs for 1000 steps with 2000 atoms Performance: 10.124 ns/day, 2.371 hours/ns, 117.179 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2742 | 8.2742 | 8.2742 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06 | 0.06 | 0.06 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18884 | 0.18884 | 0.18884 | 0.0 | 2.21 Other | | 0.01081 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 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: 117680 ave 117680 max 117680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117680 Ave neighs/atom = 58.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.916735227362, Press = -0.95298282776812 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Stap TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17629.835 -17629.835 -17717.238 -17717.238 338.26029 338.26029 31691.877 31691.877 280.65325 280.65325 20000 -17630.498 -17630.498 -17716.512 -17716.512 332.88076 332.88076 31699.932 31699.932 -165.59206 -165.59206 Loop time of 8.28707 on 1 procs for 1000 steps with 2000 atoms Performance: 10.426 ns/day, 2.302 hours/ns, 120.670 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 | 7.9471 | 7.9471 | 7.9471 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 1.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22921 | 0.22921 | 0.22921 | 0.0 | 2.77 Other | | 0.01071 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3012 ave 3012 max 3012 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: 117684 ave 117684 max 117684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117684 Ave neighs/atom = 58.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.922612866745, Press = -4.36520134652967 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17630.498 -17630.498 -17716.512 -17716.512 332.88076 332.88076 31699.932 31699.932 -165.59206 -165.59206 21000 -17634.404 -17634.404 -17720.263 -17720.263 332.28194 332.28194 31719.337 31719.337 -2192.0034 -2192.0034 Loop time of 8.35508 on 1 procs for 1000 steps with 2000 atoms Performance: 10.341 ns/day, 2.321 hours/ns, 119.688 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 | 7.9968 | 7.9968 | 7.9968 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30701 | 0.30701 | 0.30701 | 0.0 | 3.67 Other | | 0.03105 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3026 ave 3026 max 3026 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: 117646 ave 117646 max 117646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117646 Ave neighs/atom = 58.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.974269624362, Press = -6.89573862553875 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17634.404 -17634.404 -17720.263 -17720.263 332.28194 332.28194 31719.337 31719.337 -2192.0034 -2192.0034 22000 -17632.046 -17632.046 -17716.866 -17716.866 328.26315 328.26315 31671.119 31671.119 3795.3008 3795.3008 Loop time of 8.44306 on 1 procs for 1000 steps with 2000 atoms Performance: 10.233 ns/day, 2.345 hours/ns, 118.440 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 --------------------------------------------------------------- Pair1 | 8.2635 | 8.2635 | 8.2635 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1488 | 0.1488 | 0.1488 | 0.0 | 1.76 Other | | 0.01075 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3013 ave 3013 max 3013 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: 117536 ave 117536 max 117536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117536 Ave neighs/atom = 58.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.974249390595, Press = 0.929467183145496 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17632.046 -17632.046 -17716.866 -17716.866 328.26315 328.26315 31671.119 31671.119 3795.3008 3795.3008 23000 -17631.471 -17631.471 -17718.356 -17718.356 336.25307 336.25307 31734.5 31734.5 -4790.8195 -4790.8195 Loop time of 8.3817 on 1 procs for 1000 steps with 2000 atoms Performance: 10.308 ns/day, 2.328 hours/ns, 119.308 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1421 | 8.1421 | 8.1421 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18876 | 0.18876 | 0.18876 | 0.0 | 2.25 Other | | 0.03089 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3019 ave 3019 max 3019 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: 117742 ave 117742 max 117742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117742 Ave neighs/atom = 58.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.037480192099, Press = -6.52134134162164 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17631.471 -17631.471 -17718.356 -17718.356 336.25307 336.25307 31734.5 31734.5 -4790.8195 -4790.8195 24000 -17633.678 -17633.678 -17718.47 -17718.47 328.15114 328.15114 31698.917 31698.917 180.50939 180.50939 Loop time of 8.72281 on 1 procs for 1000 steps with 2000 atoms Performance: 9.905 ns/day, 2.423 hours/ns, 114.642 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 | 8.4703 | 8.4703 | 8.4703 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053561 | 0.053561 | 0.053561 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18819 | 0.18819 | 0.18819 | 0.0 | 2.16 Other | | 0.01076 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3017 ave 3017 max 3017 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: 117544 ave 117544 max 117544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117544 Ave neighs/atom = 58.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.04078906099, Press = -4.95953804609653 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17633.678 -17633.678 -17718.47 -17718.47 328.15114 328.15114 31698.917 31698.917 180.50939 180.50939 25000 -17630.353 -17630.353 -17717.418 -17717.418 336.95174 336.95174 31720.891 31720.891 -3792.5734 -3792.5734 Loop time of 7.79433 on 1 procs for 1000 steps with 2000 atoms Performance: 11.085 ns/day, 2.165 hours/ns, 128.298 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 | 7.2643 | 7.2643 | 7.2643 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060206 | 0.060206 | 0.060206 | 0.0 | 0.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.43897 | 0.43897 | 0.43897 | 0.0 | 5.63 Other | | 0.03085 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2999 ave 2999 max 2999 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: 117578 ave 117578 max 117578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117578 Ave neighs/atom = 58.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.994526211698, Press = -0.497462291007984 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17630.353 -17630.353 -17717.418 -17717.418 336.95174 336.95174 31720.891 31720.891 -3792.5734 -3792.5734 26000 -17631.356 -17631.356 -17719.169 -17719.169 339.84506 339.84506 31696.527 31696.527 337.3359 337.3359 Loop time of 8.95771 on 1 procs for 1000 steps with 2000 atoms Performance: 9.645 ns/day, 2.488 hours/ns, 111.636 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5977 | 8.5977 | 8.5977 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059905 | 0.059905 | 0.059905 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26909 | 0.26909 | 0.26909 | 0.0 | 3.00 Other | | 0.031 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2986 ave 2986 max 2986 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: 117646 ave 117646 max 117646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117646 Ave neighs/atom = 58.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.081706644054, Press = -1.02954054256313 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17631.356 -17631.356 -17719.169 -17719.169 339.84506 339.84506 31696.527 31696.527 337.3359 337.3359 27000 -17630.019 -17630.019 -17716.813 -17716.813 335.90385 335.90385 31660.974 31660.974 4511.5376 4511.5376 Loop time of 8.17785 on 1 procs for 1000 steps with 2000 atoms Perf3rmance: 10.565 ns/day, 2.272 hours/ns, 122.282 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8225 | 7.8225 | 7.8225 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059924 | 0.059924 | 0.059924 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26445 | 0.26445 | 0.26445 | 0.0 | 3.23 Other | | 0.03093 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 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: 117618 ave 117618 max 117618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117618 Ave neighs/atom = 58.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.989638891798, Press = -1.79387890368225 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17630.019 -17630.019 -17716.813 -17716.813 335.90385 335.90385 31660.974 31660.974 4511.5376 4511.5376 28000 -17634.405 -17634.405 -17719.906 -17719.906 330.89928 330.89928 31724.082 31724.082 -2184.9664 -2184.9664 Loop time of 8.41657 on 1 procs for 1000 steps with 2000 atoms Performance: 10.265 ns/day, 2.338 hours/ns, 118.813 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.167 | 8.167 | 8.167 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04009 | 0.04009 | 0.04009 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1987 | 0.1987 | 0.1987 | 0.0 | 2.36 Other | | 0.0108 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3042 ave 3042 max 3042 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: 117810 ave 117810 max 117810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117810 Ave neighs/atom = 58.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.840163805484, Press = -2.46510801742659 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17634.405 -17634.405 -17719.906 -17719.906 330.89928 330.89928 31724.082 31724.082 -2184.9664 -2184.9664 29000 -17629.65 -17629.65 -17716.254 -17716.254 335.16549 335.16549 31679.564 31679.564 2341.7413 2341.7413 Loop time of 7.542 on 1 procs for 1000 steps with 2000 atoms Performance: 11.456 ns/day, 2.095 hours/ns, 132.591 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.222 | 7.222 | 7.222 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059729 | 0.059729 | 0.059729 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24942 | 0.24942 | 0.24942 | 0.0 | 3.31 Other | | 0.01084 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 a06 max 117306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117306 Ave neighs/atom = 58.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.555007299042, Press = 0.222963049068251 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17660.596 -17660.596 -17731.179 -17731.179 273.16403 273.16403 31748.666 31748.666 -4710.6836 -4710.6836 30000 -17660.068 -17660.068 -17730.175 -17730.175 271.3195 271.3195 31701.983 31701.983 1578.8705 1578.8705 Loop time of 7.86643 on 1 procs for 1000 steps with 2000 atoms Performance: 10.983 ns/day, 2.185 hours/ns, 127.122 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 | 7.5853 | 7.5853 | 7.5853 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050113 | 0.050113 | 0.050113 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2202 | 0.2202 | 0.2202 | 0.0 | 2.80 Other | | 0.01081 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2989 ave 2989 max 2989 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: 117324 ave 117324 max 117324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117324 Ave neighs/atom = 58.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.537150043876, Press = 3.4876058617578 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17660.068 -17660.068 -17730.175 -17730.175 271.3195 271.3195 31701.983 31701.983 1578.8705 1578.8705 31000 -17664.231 -17664.231 -17734.342 -17734.342 271.33726 271.33726 31729.701 31729.701 -1289.6376 -1289.6376 Loop time of 7.94131 on 1 procs for 1000 steps with 2000 atoms Performance: 10.880 ns/day, 2.206 hours/ns, 125.924 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 | 7.652 | 7.652 | 7.652 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020262 | 0.020262 | 0.020262 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23812 | 0.23812 | 0.23812 | 0.0 | 3.00 Other | | 0.03091 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3009 ave 3009 max 3009 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: 117342 ave 117342 max 117342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117342 Ave neighs/atom = 58.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.592896120506, Press = -1.58145510806841 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17664.231 -17664.231 -17734.342 -17734.342 271.33726 271.33726 31729.701 31729.701 -1289.6376 -1289.6376 32000 -17663.354 -17663.354 -17733.21 -17733.21 270.35079 270.35079 31710.84 31710.84 640.43851 31681.545 31681.545 2298.849 2298.849 32000 -17631.794 -17631.794 -17716.932 -17716.932 329.49406 329.49406 31713.131 31713.131 -1438.0194 -1438.0194 Loop time of 7.53783 on 1 procs for 1000 steps with 2000 atoms Performance: 11.462 ns/day, 2.094 hours/ns, 132.664 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2182 | 7.2182 | 7.2182 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060109 | 0.060109 | 0.060109 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24879 | 0.24879 | 0.24879 | 0.0 | 3.30 Other | | 0.01071 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3034 ave 3034 max 3034 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: 117708 ave 117708 max 117708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117708 Ave neighs/atom = 58.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.707620639924, Press = -3.83197456416723 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17631.794 -17631.794 -17716.932 -17716.932 329.49406 329.49406 31713.131 31713.131 -1438.0194 -1438.0194 33000 -17631.798 -17631.798 -17715.121 -17715.121 322.46903 322.46903 31691.484 31691.484 259.79368 259.79368 Loop time of 7.64165 on 1 procs for 1000 steps with 2000 atoms Performance: 11.306 ns/day, 2.123 hours/ns, 130.862 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3712 | 7.3712 | 7.3712 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05985 | 0.05985 | 0.05985 | 0.0 | 0.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19954 | 0.19954 | 0.19954 | 0.0 | 2.61 Other | | 0.01102 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3007 ave 3007 max 3007 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: 117640 ave 117640 max 117640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117640 Ave neighs/atom = 58.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.675455375462, Press = -2.28139037987853 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17631.798 -17631.798 -17715.121 -17715.121 322.46903 322.46903 31691.484 31691.484 259.79368 259.79368 34000 -17630.362 -17630.362 -17718.551 -17718.551 341.29882 341.29882 31697.905 31697.905 711.6342 711.6342 Loop time of 7.28768 on 1 procs for 1000 steps with 2000 atoms Performance: 11.856 ns/day, 2.024 hours/ns, 137.218 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8488 | 6.8488 | 6.8488 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059971 | 0.059971 | 0.059971 |8 0.0 | 0.82 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.34822 | 0.34822 | 0.34822 | 0.0 | 4.78 Other | | 0.03065 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3029 ave 3029 max 3029 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: 117732 ave 117732 max 117732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117732 Ave neighs/atom = 58.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.63528670916, Press = -0.967258923655548 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17630.362 -17630.362 -17718.551 -17718.551 341.29882 341.29882 31697.905 31697.905 711.6342 711.6342 35000 -17631.572 -17631.572 -17717.167 -17717.167 331.26006 331.26006 31715.487 31715.487 -2957.3119 -2957.3119 Loop time of 7.34695 on 1 procs for 1000 steps with 2000 atoms Performance: 11.760 ns/day, 2.041 hours/ns, 136.111 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1471 | 7.1471 | 7.1471 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019954 | 0.019954 | 0.019954 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16904 | 0.16904 | 0.16904 | 0.0 | 2.30 Other | | 0.0108 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3017 ave 3017 max 3017 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: 117582 ave 117582 max 117582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117582 Ave neighs/atom = 58.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.609008738477, Press = -2.11730725405304 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17631.572 -17631.572 -17717.167 -17717.167 331.26006 331.26006 31715.487 31715.487 -2957.3119 -2957.3119 36000 -17626.934 -17626.934 -17717.737 -17717.737 351.41714 351.41714 31694.424 31694.424 670.2502 670.2502 Loop time of 7.25011 on 1 procs for 1000 steps with 2000 atoms Performance: 11.917 ns/day, 2.014 hours/ns, 137.929 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9995 | 6.9995 | 6.9995 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019735 | 0.019735 | 0.019735 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21997 | 0.21997 | 0.21997 | 0.0 | 3.03 Other | | 0.01091 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 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: 117590 ave 117590 max 117590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117590 Ave neighs/atom = 58.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.669430822636, Press = -2.36455049453795 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17626.934 -17626.934 -17717.737 -17717.737 351.41714 351.41714 31694.424 31694.424 670.2502 670.2502 37000 -17630.989 -17630.989 -17718.704 -17718.704 339.46571 339.46571 31718.189 31718.189 -1701.0266 -1701.0266 Loop time of 6.91685 on 1 procs for 1000 steps with 2000 atoms Performance: 12.491 ns/day, 1.921 hours/ns, 144.574 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 | 6.6256 | 6.6256 | 6.6256 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059961 | 0.059961 | 0.059961 | 0.0 | 0.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22043 | 0.22043 | 0.22043 | 0.0 | 3.19 Other | | 0.01086 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3020 ave 3020 max 3020 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: 117700 ave 117700 max 117700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117700 Ave neighs/atom = 58.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.675180377291, Press = -2.6057341078212 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17630.989 -17630.989 -17718.704 -17718.704 339.46571 339.46571 31718.189 31718.189 -1701.0266 -1701.0266 38000 -17629.681 -17629.681 -17715.467 -17715.467 331.99852 331.99852 31686.897 31686.897 1414.3314 1414.3314 Loop time of 7.01077 on 1 procs for 1000 steps with 2000 atoms Performance: 12.324 ns/day, 1.947 hours/ns, 142.638 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6791 | 6.6791 | 6.6791 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019965 | 0.019965 | 0.019965 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2607 | 0.2607 | 0.2607 | 0.0 | 3.72 Other | | 0.051 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2988 ave 2988 max 2988 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: 117576 ave 117576 max 117576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117576 Ave neighs/atom = 58.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.614729724616, Press = 0.00993590877343365 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17629.681 -17629.681 -17715.467 -17715.467 331.99852 331.99852 31686.897 31686.897 1414.3314 1414.3314 39000 -17635.1 -17635.1 -17719.997 -17719.997 328.55972 328.55972 31714.921 31714.921 -842.88816 -842.88816 Loop time of 7.16756 on 1 procs for 1000 steps with 2000 atoms Performance: 12.054 ns/day, 1.991 hours/ns, 139.518 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 | 6.8768 | 6.8768 | 6.8768 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080149 | 0.080149 | 0.080149 | 0.0 | 1.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1998 | 0.1998 | 0.1998 | 0.0 | 2.79 Other | | 0.01079 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3025 ave 3025 max 3025 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: 117750 ave 117750 max 117750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117750 Ave neighs/atom = 58.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.544166868531, Press = -2.02012454383483 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17635.1 -17635.1 -17719.997 -17719.997 328.55972 328.55972 31714.921 31714.921 -842.88816 -842.88816 40000 -17631.343 -17631.343 -17717.57 -17717.57 333.70754 333.70754 31691.746 31691.746 870.91207 870.91207 Loop time of 7.31498 on 1 procs for 1000 steps with 2000 atoms Performance: 11.811 ns/day, 2.032 hours/ns, 136.706 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 | 7.0335 | 7.0335 | 7.0335 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040196 | 0.040196 | 0.040196 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2103 | 0.2103 | 0.2103 | 0.0 | 2.87 Other | | 0.03093 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3004 ave 3004 max 3004 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: 117554 ave 117554 max 117554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117554 Ave neighs/atom = 58.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.487555464457, Press = -1.8321457525235 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17631.343 -17631.343 -17717.57 -17717.57 333.70754 333.70754 31691.746 31691.746 870.91207 870.91207 41000 -17628.864 -17628.864 -17715.484 -17715.484 335.22959 335.22959 31718.411 31718.411 -3082.5825 -3082.5825 Loop time of 7.16564 on 1 procs for 1000 steps with 2000 atoms Performance: 12.058 ns/day, 1.990 hours/ns, 139.555 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 | 6.9459 | 6.9459 | 6.9459 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019764 | 0.019764 | 0.019764 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14913 | 0.14913 | 0.14913 | 0.0 | 2.08 Other | | 0.05083 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3019 ave 3019 max 3019 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: 117672 ave 117672 max 117672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117672 Ave neighs/atom = 58.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480436458374, Press = -1.72106407658739 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17628.864 -17628.864 -17715.484 -17715.484 335.22959 335.22959 31718.411 31718.411 -3082.5825 -3082.5825 42000 -17629.397 -17629.397 -17715.948 -17715.948 334.96038 334.96038 31683.123 31683.123 1537.5835 1537.5835 Loop time of 6.96165 on 1 procs for 1000 steps with 2000 atoms Performance: 12.411 ns/day, 1.934 hours/ns, 143.644 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7196 | 6.7196 | 6.7196 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019979 | 0.019979 | 0.019979 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.211 | 0.211 | 0.211 | 0.0 | 3.03 Other | | 0.01105 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2984 ave 2984 max 2984 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: 117624 ave 117624 max 117624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117624 Ave neighs/atom = 58.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446853199791, Press = -1.15257609555571 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17629.397 -17629.397 -17715.948 -17715.948 334.96038 334.96038 31683.123 31683.123 1537.5835 1537.5835 43000 -17630.699 -17630.699 -17717.558 -17717.558 336.15343 336.15343 31727.482 31727.482 -3407.6176 -3407.6176 Loop time of 7.40892 on 1 procs for 1000 steps with 2000 atoms Performance: 11.662 ns/day, 2.058 hours/ns, 134.973 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1871 | 7.1871 | 7.1871 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070205 | 0.070205 | 0.070205 | 0.0 | 0.95 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14067 | 0.14067 | 0.14067 | 0.0 | 1.90 Other | | 0.01095 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3034 ave 3034 max 3034 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: 117764 ave 117764 max 117764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117764 Ave neighs/atom = 58.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.45053896725, Press = -2.37920756325164 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17630.699 -17630.699 -17717.558 -17717.558 336.15343 336.15343 31727.482 31727.482 -3407.6176 -3407.6176 44000 -17630.005 -17630.005 -17714.98 -17714.98 328.86173 328.86173 31685.935 31685.935 2063.7033 2063.7033 Loop time of 7.06675 on 1 procs for 1000 steps with 2000 atoms Performance: 12.226 ns/day, 1.963 hours/ns, 141.508 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8661 | 6.8661 | 6.8661 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 0.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.16975 | 0.16975 | 0.16975 | 0.0 | 2.40 Other | | 0.01089 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3005 ave 3005 max 3005 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: 117592 ave 117592 max 117592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117592 Ave neighs/atom = 58.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440582554027, Press = -1.07303182893371 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17630.005 -17630.005 -17714.98 -17714.98 328.86173 328.86173 31685.935 31685.935 2063.7033 2063.7033 45000 -17632.913 -17632.913 -17718.643 -17718.643 331.78195 331.78195 31731.371 31731.371 -3964.4873 -3964.4873 Loop time of 7.11205 on 1 procs for 1000 steps with 2000 atoms Performance: 12.148 ns/day, 1.976 hours/ns, 140.607 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8596 | 6.8596 | 6.8596 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020122 | 0.020122 | 0.020122 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22141 | 0.22141 | 0.22141 | 0.0 | 3.11 Other | | 0.01088 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3014 ave 3014 max 3014 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: 117668 ave 117668 max 117668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117668 Ave neighs/atom = 58.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389795309193, Press = -3.08076242323679 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17632.913 -17632.913 -17718.643 -17718.643 331.78195 331.78195 31731.371 31731.371 -3964.4873 -3964.4873 46000 -17628.302 -17628.302 -17716.052 -17716.052 339.60125 339.60125 31709.133 31709.133 -1757.3344 -1757.3344 Loop time of 6.25643 on 1 procs for 1000 steps with 2000 atoms Performance: 13.810 ns/day, 1.738 hours/ns, 159.836 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9453 | 5.9453 | 5.9453 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019697 | 0.019697 | 0.019697 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26058 | 0.26058 | 0.26058 | 0.0 | 4.17 Other | | 0.03078 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2991 ave 2991 max 2991 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: 117528 ave 117528 max 117528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117528 Ave neighs/atom = 58.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.319134499757, Press = -0.556579201173392 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17628.302 -17628.302 -17716.052 -17716.052 339.60125 339.60125 31709.133 31709.133 -1757.3344 -1757.3344 47000 -17634.481 -17634.481 -17719.725 -17719.725 329.9044 329.9044 31703.442 31703.442 -1.6765652 -1.6765652 Loop time of 6.07368 on 1 procs for 1000 steps with 2000 atoms Performance: 14.225 ns/day, 1.687 hours/ns, 164.645 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8308 | 5.8308 | 5.8308 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040225 | 0.040225 | 0.040225 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19139 | 0.19139 | 0.19139 | 0.0 | 3.15 Other | | 0.01121 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3022 ave 3022 max 3022 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: 117646 ave 117646 max 117646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117646 Ave neighs/atom = 58.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.270983767294, Press = -0.840162411112004 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17634.481 -17634.481 -17719.725 -17719.725 329.9044 329.9044 31703.442 31703.442 -1.6765652 -1.6765652 48000 -17629.404 -17629.404 -17715.299 -17715.299 332.41989 332.41989 31663.518 31663.518 3926.8865 3926.8865 Loop time of 6.33103 on 1 procs for 1000 steps with 2000 atoms Performance: 13.647 ns/day, 1.759 hours/ns, 157.952 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0884 | 6.0884 | 6.0884 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080168 | 0.080168 | 0.080168 | 0.0 | 1.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15169 | 0.15169 | 0.15169 | 0.0 | 2.40 Other | | 0.01078 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3002 ave 3002 max 3002 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: 117588 ave 117588 max 117588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117588 Ave neighs/atom = 58.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.252716255801, Press = -0.633257287451412 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17629.404 -17629.404 -17715.299 -17715.299 332.41989 332.41989 31663.518 31663.518 3926.8865 3926.8865 49000 -17632.255 -17632.255 -17717.444 -17717.444 329.68964 329.68964 31716.098 31716.098 -2765.2753 -2765.2753 Loop time of 6.34065 on 1 procs for 1000 steps with 2000 atoms Performance: 13.626 ns/day, 1.761 hours/ns, 157.713 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.098 | 6.098 | 6.098 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21171 | 0.21171 | 0.21171 | 0.0 | 3.34 Other | | 0.01105 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3014 ave 3014 max 3014 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: 117938 ave 117938 max 117938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117938 Ave neighs/atom = 58.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.182777161566, Press = -1.86069843721993 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17632.255 -17632.255 -17717.444 -17717.444 329.68964 329.68964 31716.098 31716.098 -2765.2753 -2765.2753 50000 -17630.942 -17630.942 -17717.926 -17717.926 336.63829 336.63829 31697.859 31697.859 338.26754 338.26754 Loop time of 6.1974 on 1 procs for 1000 steps with 2000 atoms Performance: 13.941 ns/day, 1.722 hours/ns, 161.358 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.917 | 5.917 | 5.917 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039733 | 0.039733 | 0.039733 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20981 | 0.20981 | 0.20981 | 0.0 | 3.39 Other | | 0.03087 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2987 ave 2987 max 2987 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: 117576 ave 117576 max 117576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117576 Ave neighs/atom = 58.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.145989151795, Press = -1.07412089523819 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17630.942 -17630.942 -17717.926 -17717.926 336.63829 336.63829 31697.859 31697.859 338.26754 338.26754 51000 -17634.696 -17634.696 -17719.52 -17719.52 328.27791 328.27791 31704.65 31704.65 -312.15364 -312.15364 Loop time of 6.37057 on 1 procs for 1000 steps with 2000 atoms Performance: 13.562 ns/day, 1.770 hours/ns, 156.972 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1694 | 6.1694 | 6.1694 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03973 | 0.03973 | 0.03973 | 0.0 | 0.62 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13039 | 0.13039 | 0.13039 | 0.0 | 2.05 Other | | 0.03098 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3021 ave 3021 max 3021 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: 117606 ave 117606 max 117606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117606 Ave neighs/atom = 58.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.068710095235, Press = -1.94213662065388 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17634.696 -17634.696 -17719.52 -17719.52 328.27791 328.27791 31704.65 31704.65 -312.15364 -312.15364 52000 -17632.256 -17632.256 -17717.557 -17717.557 330.12621 330.12621 31713.186 31713.186 -1699.3717 -1699.3717 Loop time of 6.29202 on 1 procs for 1000 steps with 2000 atoms Performance: 13.732 ns/day, 1.748 hours/ns, 158.932 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0207 | 6.0207 | 6.0207 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019875 | 0.019875 | 0.019875 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22065 | 0.22065 | 0.22065 | 0.0 | 3.51 Other | | 0.0308 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3031 ave 3031 max 3031 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: 117580 ave 117580 max 117580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117580 Ave neighs/atom = 58.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.071961696628, Press = -0.367458015897244 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17632.256 -17632.256 -17717.557 -17717.557 330.12621 330.12621 31713.186 31713.186 -1699.3717 -1699.3717 53000 -17630.599 -17630.599 -17716.987 -17716.987 334.33023 334.33023 31718.307 31718.307 -2140.5395 -2140.5395 Loop time of 6.76896 on 1 procs for 1000 steps with 2000 atoms Performance: 12.764 ns/day, 1.880 hours/ns, 147.733 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 | 6.5272 | 6.5272 | 6.5272 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019946 | 0.019946 | 0.019946 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21083 | 0.21083 | 0.21083 | 0.0 | 3.11 Other | | 0.01094 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3025 ave 3025 max 3025 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: 117578 ave 117578 max 117578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117578 Ave neighs/atom = 58.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.058610174992, Press = -1.74530595018875 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17630.599 -17630.599 -17716.987 -17716.987 334.33023 334.33023 31718.307 31718.307 -2140.5395 -2140.5395 54000 -17630.275 -17630.275 -17715.998 -17715.998 331.75759 331.75759 31709.956 31709.956 -1756.6296 -1756.6296 Loop time of 6.27997 on 1 procs for 1000 steps with 2000 atoms Performance: 13.758 ns/day, 1.744 hours/ns, 159.237 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0189 | 6.0189 | 6.0189 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039971 | 0.039971 | 0.039971 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21037 | 0.21037 | 0.21037 | 0.0 | 3.35 Other | | 0.01069 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3006 ave 3006 max 3006 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: 117590 ave 117590 max 117590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117590 Ave neighs/atom = 58.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.118463233754, Press = -1.54873674528258 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17630.275 -17630.275 -17715.998 -17715.998 331.75759 331.75759 31709.956 31709.956 -1756.6296 -1756.6296 55000 -17628.089 -17628.089 -17715.722 -17715.722 339.14613 339.14613 31687.569 31687.569 1060.5748 1060.5748 Loop time of 6.71246 on 1 procs for 1000 steps with 2000 atoms Performance: 12.872 ns/day, 1.865 hours/ns, 148.977 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4883 | 6.4883 | 6.4883 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080257 | 0.080257 | 0.080257 | 0.0 | 1.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13291 | 0.13291 | 0.13291 | 0.0 | 1.98 Other | | 0.01091 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3031 ave 3031 max 3031 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: 117692 ave 117692 max 117692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117692 Ave neighs/atom = 58.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.132867709613, Press = -0.799429745016081 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17628.089 -17628.089 -17715.722 -17715.722 339.14613 339.14613 31687.569 31687.569 1060.5748 1060.5748 56000 -17635.098 -17635.098 -17718.095 -17718.095 321.20559 321.20559 31678.961 31678.961 3164.4867 3164.4867 Loop time of 6.60118 on 1 procs for 1000 steps with 2000 atoms Performance: 13.089 ns/day, 1.834 hours/ns, 151.488 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3098 | 6.3098 | 6.3098 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020167 | 0.020167 | 0.020167 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26037 | 0.26037 | 0.26037 | 0.0 | 3.94 Other | | 0.01084 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3028 ave 3028 max 3028 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: 117736 ave 117736 max 117736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117736 Ave neighs/atom = 58.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.157842689443, Press = -1.41715419558589 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17635.098 -17635.098 -17718.095 -17718.095 321.20559 321.20559 31678.961 31678.961 3164.4867 3164.4867 57000 -17630.251 -17630.251 -17716.651 -17716.651 334.37938 334.37938 31696.989 31696.989 -488.66798 -488.66798 Loop time of 5.85193 on 1 procs for 1000 steps with 2000 atoms Performance: 14.764 ns/day, 1.626 hours/ns, 170.884 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 | 5.6204 | 5.6204 | 5.6204 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060073 | 0.060073 | 0.060073 | 0.0 | 1.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14051 | 0.14051 | 0.14051 | 0.0 | 2.40 Other | | 0.03092 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3008 ave 3008 max 3008 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: 117776 ave 117776 max 117776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117776 Ave neighs/atom = 58.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.142526099425, Press = -1.71889033848064 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17630.251 -17630.251 -17716.651 -17716.651 334.37938 334.37938 31696.989 31696.989 -488.66798 -488.66798 58000 -17632.393 -17632.393 -17716.827 -17716.827 326.7652 326.7652 31694.089 31694.089 700.20208 700.20208 Loop time of 6.08898 on 1 procs for 1000 steps with 2000 atoms Performance: 14.190 ns/day, 1.691 hours/ns, 164.231 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.926 | 5.926 | 5.926 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019873 | 0.019873 | 0.019873 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1322 | 0.1322 | 0.1322 | 0.0 | 2.17 Other | | 0.01088 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3030 ave 3030 max 3030 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: 117674 ave 117674 max 117674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117674 Ave neighs/atom = 58.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.153692554803, Press = -0.466968336326003 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17632.393 -17632.393 -17716.827 -17716.827 326.7652 326.7652 31694.089 31694.089 700.20208 700.20208 59000 -17627.905 -17627.905 -17716.312 -17716.312 342.14657 342.14657 31723.259 31723.259 -3210.3087 -3210.3087 Loop time of 6.43212 on 1 procs for 1000 steps with 2000 atoms Performance: 13.433 ns/day, 1.787 hours/ns, 155.470 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 | 6.1019 | 6.1019 | 6.1019 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080007 | 0.080007 | 0.080007 | 0.0 | 1.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23931 | 0.23931 | 0.23931 | 0.0 | 3.72 Other | | 0.01091 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3005 ave 3005 max 3005 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: 117686 ave 117686 max 117686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117686 Ave neighs/atom = 58.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.191164738449, Press = -2.10825242303376 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17627.905 -17627.905 -17716.312 -17716.312 342.14657 342.14657 31723.259 31723.259 -3210.3087 -3210.3087 60000 -17631.49 -17631.49 -17715.957 -17715.957 326.89472 326.89472 31656.84 31656.84 4540.7037 4540.7037 Loop time of 6.5109 on 1 procs for 1000 steps with 2000 atoms Performance: 13.270 ns/day, 1.809 hours/ns, 153.589 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2191 | 6.2191 | 6.2191 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039825 | 0.039825 | 0.039825 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22104 | 0.22104 | 0.22104 | 0.0 | 3.39 Other | | 0.03089 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982 ave 2982 max 2982 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: 117584 ave 117584 max 117584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117584 Ave neighs/atom = 58.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.189733378829, Press = -0.346827421118136 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17631.49 -17631.49 -17715.957 -17715.957 326.89472 326.89472 31656.84 31656.84 4540.7037 4540.7037 61000 -17634.253 -17634.253 -17719.109 -17719.109 328.40265 328.40265 31706.934 31706.934 -224.74743 -224.74743 Loop time of 6.16587 on 1 procs for 1000 steps with 2000 atoms Performance: 14.013 ns/day, 1.713 hours/ns, 162.183 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 | 5.9055 | 5.9055 | 5.9055 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039671 | 0.039671 | 0.039671 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20995 | 0.20995 | 0.20995 | 0.0 | 3.41 Other | | 0.01069 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3024 ave 3024 max 3024 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: 117872 ave 117872 max 117872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117872 Ave neighs/atom = 58.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.208502950723, Press = -1.08003642168277 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17634.253 -17634.253 -17719.109 -17719.109 328.40265 328.40265 31706.934 31706.934 -224.74743 -224.74743 62000 -17628.172 -17628.172 -17715.163 -17715.163 336.66653 336.66653 31698.529 31698.529 -258.83795 -258.83795 Loop time of 6.02248 on 1 procs for 1000 steps with 2000 atoms Performance: 14.346 ns/day, 1.673 hours/ns, 166.045 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8605 | 5.8605 | 5.8605 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020105 | 0.020105 | 0.020105 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13107 | 0.13107 | 0.13107 | 0.0 | 2.18 Other | | 0.01079 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3035 ave 3035 max 3035 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: 117576 ave 117576 max 117576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117576 Ave neighs/atom = 58.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.182092715663, Press = -1.42813701118699 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17628.172 -17628.172 -17715.163 -17715.163 336.66653 336.66653 31698.529 31698.529 -258.83795 -258.83795 63000 -17629.859 -17629.859 -17715.457 -17715.457 331.27154 331.27154 31719.265 31719.265 -2914.5556 -2914.5556 Loop time of 6.86522 on 1 procs for 1000 steps with 2000 atoms Performance: 12.585 ns/day, 1.907 hours/ns, 145.662 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.514 | 6.514 | 6.514 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039831 | 0.039831 | 0.039831 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9 0 0 FullNghs: 117148 ave 117148 max 117148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117148 Ave neighs/atom = 58.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.458483687851, Press = -0.918574730101431 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17672.875 -17672.875 -17738.837 -17738.837 255.27964 255.27964 31733.714 31733.714 -1738.4099 -1738.4099 64000 -17673.84 -17673.84 -17737.892 -17737.892 247.88703 247.88703 31751.283 31751.283 -3494.4138 -3494.4138 Loop time of 6.41796 on 1 procs for 1000 steps with 2000 atoms Performance: 13.462 ns/day, 1.783 hours/ns, 155.813 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 | 6.216 | 6.216 | 6.216 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 2.35 Other | | 0.03104 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2983 ave 2983 max 2983 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: 117182 ave 117182 max 117182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117182 Ave neighs/atom = 58.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.44401327416, Press = -1.18333292203429 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17673.84 -17673.84 -17737.892 -17737.892 247.88703 247.88703 31751.283 31751.283 -3494.4138 -3494.4138 65000 -17673.926 -17673.926 -17737.925 -17737.925 247.6843 247.6843 31721.768 31721.768 435.22525 435.22525 Loop time of 6.38002 on 1 procs for 1000 steps with 2000 atoms Performance: 13.542 ns/day, 1.772 hours/ns, 156.739 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.149 | 6.149 | 6.149 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020025 | 0.020025 | 0.020025 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18011 | 0.18011 | 0.18011 | 0.0 | 2.82 Other | | 0.03081 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 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: 117088 ave 117088 max 117088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117088 Ave neighs/atom = 58.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407334253003, Press = -1.20195915765666 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17673.926 -17673.926 -17737.925 -17737.925 247.6843 247.6843 31721.768 31721.768 435.22525 435.22525 66000 -17669.952 -17669.952 -17735.339 -17735.339 253.05431 253. (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17631.742 -17631.742 -17717.509 -17717.509 331.92884 331.92884 31708.103 31708.103 -677.1698 -677.1698 66000 -17630.174 -17630.174 -17715.642 -17715.642 330.77127 330.77127 31673.857 31673.857 2409.1028 2409.1028 Loop time of 6.47762 on 1 procs for 1000 steps with 2000 atoms Performance: 13.338 ns/day, 1.799 hours/ns, 154.378 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1657 | 6.1657 | 6.1657 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04069 | 0.04069 | 0.04069 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26033 | 0.26033 | 0.26033 | 0.0 | 4.02 Other | | 0.01088 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3023 ave 3023 max 3023 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: 117584 ave 117584 max 117584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117584 Ave neighs/atom = 58.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.224853151318, Press = -1.21072281391161 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17630.174 -17630.174 -17715.642 -17715.642 330.77127 330.77127 31673.857 31673.857 2409.1028 2409.1028 67000 -17631.533 -17631.533 -17716.173 -17716.173 327.56594 327.56594 31705.675 31705.675 -1020.0036 -1020.0036 Loop time of 5.77653 on 1 procs for 1000 steps with 2000 atoms Performance: 14.957 ns/day, 1.605 hours/ns, 173.114 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4462 | 5.4462 | 5.4462 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059494 | 0.059494 | 0.059494 | 0.0 | 1.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26015 | 0.26015 | 0.26015 | 0.0 | 4.50 Other | | 0.01065 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2989 ave 2989 max 2989 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: 117726 ave 117726 max 117726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117726 Ave neighs/atom = 58.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.213269717422, Press = -1.85323691524373 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17631.533 -17631.533 -17716.173 -17716.173 327.56594 327.56594 31705.675 31705.675 -1020.0036 -1020.0036 68000 -17626.329 -17626.329 -17715.394 -17715.394 344.68814 344.68814 31694.165 31694.165 77.742004 77.742004 Loop time of 6.03947 on 1 procs for 1000 steps with 2000 atoms Performance: 14.306 ns/day, 1.678 hours/ns, 165.577 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 -------------------- | 0.04073 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 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: 117164 ave 117164 max 117164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117164 Ave neighs/atom = 58.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380737562031, Press = -0.449838519038465 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17674.373 -17674.373 -17738.44 -17738.44 247.94344 247.94344 31727.515 31727.515 -347.10478 -347.10478 69000 -17672.139 -17672.139 -17737.329 -17737.329 252.292 252.292 31721.85 31721.85 42.484087 42.484087 Loop time of 6.10947 on 1 procs for 1000 steps with 2000 atoms Performance: 14.142 ns/day, 1.697 hours/ns, 163.680 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8875 | 5.8875 | 5.8875 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060581 | 0.060581 | 0.060581 | 0.0 | 0.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13026 | 0.13026 | 0.13026 | 0.0 | 2.13 Other | | 0.03114 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2994 ave 2994 max 2994 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: 117178 ave 117178 max 117178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117178 Ave neighs/atom = 58.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.373200558936, Press = -0.59538883631446 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17672.139 -17672.139 -17737.329 -17737.329 252.292 252.292 31721.85 31721.85 42.484087 42.484087 70000 -17676.321 -17676.321 -17740.113 -17740.113 246.88005 246.88005 31730.19 31730.19 -864.84596 -864.84596 Loop time of 5.62984 on 1 procs for 1000 steps with 2000 atoms Performance: 15.347 ns/day, 1.564 hours/ns, 177.625 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4072 | 5.4072 | 5.4072 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059717 | 0.059717 | 0.059717 | 0.0 | 1.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13206 | 0.13206 | 0.13206 | 0.0 | 2.35 Other | | 0.0308 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2986 ave 2986 max 2986 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: 117150 ave 117150 max 117150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117150 Ave neighs/atom = 58.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.336127164638, Press = -1.12797803406823 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17676.321 -17676.321 -17740.113 -17740.113 246.88005 246.88005 31730.19 31730.19 -864.84596 -864.84596 71000 -17671.927 -17671.927 -17738.304 -17738.304 256.88257 256.88257 31722.88 31722.88 -286.57038 -286.57038 Loop time of 5.84276 on 1 procs for 1000 steps with 2000 atoms Performance: 14.788 ns/day, 1.623 hours/ns, 171.152 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5208 | 5.5208 | 5.5208 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059649 | 0.059649 | 0.059649 | 0.0 | 1.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25153 | 0.25153 | 0.25153 | 0.0 | 4.30 Other | | 0.0108 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 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: 117056 ave 117056 max 117056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117056 Ave neighs/atom = 58.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.320003139842, Press = -0.80393918099913 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17671.927 -17671.927 -17738.304 -17738.304 256.88257 256.88257 31722.88 31722.88 -286.57038 -286.57038 72000 -17671.687 -17671.687 -17737.869 -17737.869 256.13008 256.13008 31701.281 31701.281 2556.4979 2556.4979 Loop time of 5.94527 on 1 procs for 1000 steps with 2000 atoms Performance: 14.533 ns/day, 1.651 hours/ns, 168.201 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 | 5.7242 | 5.7242 | 5.7242 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019322 | 0.019322 | 0.019322 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 2.54 Other | | 0.05083 | | | 0.86 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2980 ave 2980 max 2980 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: 117170 ave 117170 max 117170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117170 Ave neighs/atom = 58.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.295377165481, Press = -0.663998571543766 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17671.687 -17671.687 -17737.869 -17737.869 256.13008 256.13008 31701.281 31701.281 2556.4979 2556.4979 73000 -17671.26 -17671.26 -17736.002 -17736.002 250.55822 250.55822 31728.174 31728.174 -901.95505 -901.95505 Loop time of 6.00156 on 1 procs for 1000 steps with 2000 atoms Performance: 14.396 ns/day, 1.667 hours/ns, 166.623 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 | 5.8405 | 5.8405 | 5.8405 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019551 | 0.019551 | 0.019551 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13076 | 0.13076 | 0.13076 | 0.0 | 2.18 Other | | 0.01071 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2992 ave 2992 max 2992 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: 117252 ave 117252 max 117252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117252 Ave neighs/atom = 58.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.297879396362, Press = -0.642938413099498 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17671.26 -17671.26 -17736.002 -17736.002 250.55822 250.55822 31728.174 31728.174 -901.95505 -901.95505 74000 -17673.193 -17673.193 -17738.848 -17738.848 254.08938 254.08938 31744.52 31744.52 -2755.2317 -2755.2317 Loop time of 6.04338 on 1 procs for 1000 steps with 2000 atoms Performance: 14.297 ns/day, 1.679 hours/ns, 165.470 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8111 | 5.8111 | 5.8111 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049689 | 0.049689 | 0.049689 | 0.0 | 0.82 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15172 | 0.15172 | 0.15172 | 0.0 | 2.51 Other | | 0.03089 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 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: 117210 ave 117210 max 117210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117210 Ave neighs/atom = 58.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.290214554958, Press = -1.2810638509108 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17673.193 -17673.193 -17738.848 -17738.848 254.08938 254.08938 31744.52 31744.52 -2755.2317 -2755.2317 75000 -17672.419 -17672.419 -17737.896 -17737.896 253.39948 253.39948 31738.679 31738.679 -2934.81 -2934.81 Loop time of 5.63877 on 1 procs for 1000 steps with 2000 atoms Performance: 15.322 ns/day, 1.566 hours/ns, 177.344 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4157 | 5.4157 | 5.4157 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019809 | 0.019809 | 0.019809 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17224 | 0.17224 | 0.17224 | 0.0 | 3.05 Other | | 0.03104 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2989 ave 2989 max 2989 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: 117080 ave 117080 max 117080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117080 Ave neighs/atom = 58.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.277638401802, Press = -0.689016302974955 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17672.419 -17672.419 -17737.896 -17737.896 253.39948 253.39948 31738.679 31738.679 -2934.81 -2934.81 76000 -17674.452 -17674.452 -17738.238 -17738.238 246.86162 246.86162 31725.962 31725.962 -256.38591 -256.38591 Loop time of 6.12034 on 1 procs for 1000 steps with 2000 atoms Performance: 14.117 ns/day, 1.700 hours/ns, 163.390 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8574 | 5.8574 | 5.8574 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019976 | 0.019976 | 0.019976 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23187 | 0.23187 | 0.23187 | 0.0 | 3.79 Other | | 0.01108 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2991 ave 2991 max 2991 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: 117226 ave 117226 max 117226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117226 Ave neighs/atom = 58.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.232190835854, Press = -0.233642493806189 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17674.452 -17674.452 -17738.238 -17738.238 246.86162 246.86162 31725.962 31725.962 -256.38591 -256.38591 77000 -17671.796 -17671.796 -17738.663 -17738.663 258.7853 258.7853 31744.999 31744.999 -2836.7458 -2836.7458 Loop time of 5.43286 on 1 procs for 1000 steps with 2000 atoms Performance: 15.903 ns/day, 1.509 hours/ns, 184.065 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1899 | 5.1899 | 5.1899 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019897 | 0.019897 | 0.019897 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19203 | 0.19203 | 0.19203 | 0.0 | 3.53 Other | | 0.03105 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2984 ave 2984 max 2984 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: 117222 ave 117222 max 117222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117222 Ave neighs/atom = 58.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.236601463745, Press = -0.352226600328205 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17671.796 -17671.796 -17738.663 -17738.663 258.7853 258.7853 31744.999 31744.999 -2836.7458 -2836.7458 78000 -17672.818 -17672.818 -17738.609 -17738.609 254.61647 254.61647 31739.871 31739.871 -2244.8379 -2244.8379 Loop time of 5.90887 on 1 procs for 1000 steps with 2000 atoms Performance: 14.622 ns/day, 1.641 hours/ns, 169.237 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5962 | 5.5962 | 5.5962 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039438 | 0.039438 | 0.039438 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2427 | 0.2427 | 0.2427 | 0.0 | 4.11 Other | | 0.03055 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978 ave 2978 max 2978 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: 117068 ave 117068 max 117068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117068 Ave neighs/atom = 58.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.247652562918, Press = -0.45866028614787 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17672.818 -17672.818 -17738.609 -17738.609 254.61647 254.61647 31739.871 31739.871 -2244.8379 -2244.8379 79000 -17674.254 -17674.254 -17736.561 -17736.561 241.13439 241.13439 31717.362 31717.362 228.16123 228.16123 Loop time of 5.10666 on 1 procs for 1000 steps with 2000 atoms Performance: 16.919 ns/day, 1.419 hours/ns, 195.823 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9197 | 4.9197 | 4.9197 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039506 | 0.039506 | 0.039506 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13672 | 0.13672 | 0.13672 | 0.0 | 2.68 Other | | 0.01072 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2977 ave 2977 max 2977 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: 117146 ave 117146 max 117146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117146 Ave neighs/atom = 58.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.267512676064, Press = -0.579140829237469 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17674.254 -17674.254 -17736.561 -17736.561 241.13439 241.13439 31717.362 31717.362 228.16123 228.16123 80000 -17671.829 -17671.829 -17736.719 -17736.719 251.1337 251.1337 31724.334 31724.334 -267.11062 -267.11062 Loop time of 5.23289 on 1 procs for 1000 steps with 2000 atoms Performance: 16.511 ns/day, 1.454 hours/ns, 191.099 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.092 | 5.092 | 5.092 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090678 | 0.090678 | 0.090678 | 0.0 | 1.73 Other | | 0.03074 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2979 ave 2979 max 2979 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: 117324 ave 117324 max 117324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117324 Ave neighs/atom = 58.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.245619813298, Press = -0.881105702261432 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17671.829 -17671.829 -17736.719 -17736.719 251.1337 251.1337 31724.334 31724.334 -267.11062 -267.11062 81000 -17674.676 -17674.676 -17740.38 -17740.38 254.28101 254.28101 31714.111 31714.111 1529.6934 1529.6934 Loop time of 6.03718 on 1 procs for 1000 steps with 2000 atoms Performance: 14.311 ns/day, 1.677 hours/ns, 165.640 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 | 5.8345 | 5.8345 | 5.8345 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 1.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.091394 | 0.091394 | 0.091394 | 0.0 | 1.51 Other | | 0.01097 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2979 ave 2979 max 2979 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: 117198 ave 117198 max 117198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117198 Ave neighs/atom = 58.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.23353709937, Press = -0.634426827846263 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17674.676 -17674.676 -17740.38 -17740.38 254.28101 254.28101 31714.111 31714.111 1529.6934 1529.6934 82000 -17671.24 -17671.24 -17737.104 -17737.104 254.90001 254.90001 31723.722 31723.722 171.45921 171.45921 Loop time of 4.83486 on 1 procs for 1000 steps with 2000 atoms Performance: 17.870 ns/day, 1.343 hours/ns, 206.831 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6529 | 4.6529 | 4.6529 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019596 | 0.019596 | 0.019596 | 0.0 | 0.41 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 3.14 Other | | 0.01055 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978 ave 2978 max 2978 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: 117152 ave 117152 max 117152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117152 Ave neighs/atom = 58.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.238440395392, Press = -0.203475479938891 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17671.24 -17671.24 -17737.104 -17737.104 254.90001 254.90001 31723.722 31723.722 171.45921 171.45921 83000 -17672.261 -17672.261 -17737.807 -17737.807 253.67265 253.67265 31741.264 31741.264 -2498.5691 -2498.5691 Loop time of 4.45736 on 1 procs for 1000 steps with 2000 atoms Performance: 19.384 ns/day, 1.238 hours/ns, 224.348 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.306 | 4.306 | 4.306 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019348 | 0.019348 | 0.019348 | 0.0 | 0.43 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.11116 | 0.11116 | 0.11116 | 0.0 | 2.49 Other | | 0.02076 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 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: 117198 ave 117198 max 117198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117198 Ave neighs/atom = 58.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.238627965207, Press = -1.00482767832683 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17672.261 -17672.261 -17737.807 -17737.807 253.67265 253.67265 31741.264 31741.264 -2498.5691 -2498.5691 84000 -17673.241 -17673.241 -17739.622 -17739.622 256.90251 256.90251 31748.343 31748.343 -2547.8448 -2547.8448 Loop time of 5.93601 on 1 procs for 1000 steps with 2000 atoms Performance: 14.555 ns/day, 1.649 hours/ns, 168.463 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.774 | 5.774 | 5.774 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019823 | 0.019823 | 0.019823 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13129 | 0.13129 | 0.13129 | 0.0 | 2.21 Other | | 0.01089 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972 ave 2972 max 2972 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: 117138 ave 117138 max 117138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117138 Ave neighs/atom = 58.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.274371501707, Press = -0.645191473928395 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17673.241 -17673.241 -17739.622 -17739.622 256.90251 256.90251 31748.343 31748.343 -2547.8448 -2547.8448 85000 -17669.902 -17669.902 -17735.491 -17735.491 253.83649 253.83649 31752.433 31752.433 -4155.1145 -4155.1145 Loop time of 6.08541 on 1 procs for 1000 steps with 2000 atoms Performance: 14.198 ns/day, 1.690 hours/ns, 164.327 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8388 | 5.8388 | 5.8388 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040425 | 0.040425 | 0.040425 | 0.0 | 0.66 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17514 | 0.17514 | 0.17514 | 0.0 | 2.88 Other | | 0.03105 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 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: 117058 ave 117058 max 117058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117058 Ave neighs/atom = 58.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.285104443153, Press = -0.573093413369478 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17669.902 -17669.902 -17735.491 -17735.491 253.83649 253.83649 31752.433 31752.433 -4155.1145 -4155.1145 86000 -17673.147 -17673.147 -17738.981 -17738.981 254.78522 254.78522 31750.55 31750.55 -3274.9103 -3274.9103 Loop time of 5.45637 on 1 procs for 1000 steps with 2000 atoms Performance: 15.835 ns/day, 1.516 hours/ns, 183.272 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2318 | 5.2318 | 5.2318 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060695 | 0.060695 | 0.060695 | 0.0 | 1.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13292 | 0.13292 | 0.13292 | 0.0 | 2.44 Other | | 0.03095 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2988 ave 2988 max 2988 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: 117126 ave 117126 max 117126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117126 Ave neighs/atom = 58.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.261373180382, Press = -0.369557371044501 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17673.147 -17673.147 -17738.981 -17738.981 254.78522 254.78522 31750.55 31750.55 -3274.9103 -3274.9103 87000 -17671.97 -17671.97 -17736.672 -17736.672 250.40308 250.40308 31746.343 31746.343 -3590.2281 -3590.2281 Loop time of 5.51512 on 1 procs for 1000 steps with 2000 atoms Performance: 15.666 ns/day, 1.532 hours/ns, 181.320 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3335 | 5.3335 | 5.3335 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037458 | 0.037458 | 0.037458 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13318 | 0.13318 | 0.13318 | 0.0 | 2.41 Other | | 0.01093 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3001 ave 3001 max 3001 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: 117114 ave 117114 max 117114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117114 Ave neighs/atom = 58.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.25297537769, Press = -0.355154639681585 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17671.97 -17671.97 -17736.672 -17736.672 250.40308 250.40308 31746.343 31746.343 -3590.2281 -3590.2281 88000 -17672.452 -17672.452 -17738.955 -17738.955 257.3741 257.3741 31748.114 31748.114 -3274.679 -3274.679 Loop time of 5.97295 on 1 procs for 1000 steps with 2000 atoms Performance: 14.465 ns/day, 1.659 hours/ns, 167.421 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6917 | 5.6917 | 5.6917 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079529 | 0.079529 | 0.079529 | 0.0 | 1.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19105 | 0.19105 | 0.19105 | 0.0 | 3.20 Other | | 0.01065 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2976 ave 2976 max 2976 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: 117182 ave 117182 max 117182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117182 Ave neighs/atom = 58.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.248704780895, Press = -0.223974712237543 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17672.452 -17672.452 -17738.955 -17738.955 257.3741 257.3741 31748.114 31748.114 -3274.679 -3274.679 89000 -17672.939 -17672.939 -17738.005 -17738.005 251.81222 251.81222 31741.464 31741.464 -2204.8061 -2204.8061 Loop time of 4.94854 on 1 procs for 1000 steps with 2000 atoms Performance: 17.460 ns/day, 1.375 hours/ns, 202.080 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6871 | 4.6871 | 4.6871 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059722 | 0.059722 | 0.059722 | 0.0 | 1.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19065 | 0.19065 | 0.19065 | 0.0 | 3.85 Other | | 0.01101 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 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: 117118 ave 117118 max 117118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117118 Ave neighs/atom = 58.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.253705491544, Press = -0.302213286172444 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17672.939 -17672.939 -17738.005 -17738.005 251.81222 251.81222 31741.464 31741.464 -2204.8061 -2204.8061 90000 -17669.88 -17669.88 -17734.78 -17734.78 251.17144 251.17144 31733.595 31733.595 -1723.3702 -1723.3702 Loop time of 5.56798 on 1 procs for 1000 steps with 2000 atoms Performance: 15.517 ns/day, 1.547 hours/ns, 179.598 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3312 | 5.3312 | 5.3312 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019989 | 0.019989 | 0.019989 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18587 | 0.18587 | 0.18587 | 0.0 | 3.34 Other | | 0.03093 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 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: 117150 ave 117150 max 117150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117150 Ave neighs/atom = 58.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.25100213114, Press = -0.410102667614099 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17669.88 -17669.88 -17734.78 -17734.78 251.17144 251.17144 31733.595 31733.595 -1723.3702 -1723.3702 91000 -17671.874 -17671.874 -17738.3 -17738.3 257.07789 257.07789 31740.416 31740.416 -2604.5327 -2604.5327 Loop time of 5.97758 on 1 procs for 1000 steps with 2000 atoms Performance: 14.454 ns/day, 1.660 hours/ns, 167.292 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6255 | 5.6255 | 5.6255 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059833 | 0.059833 | 0.059833 | 0.0 | 1.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2515 | 0.2515 | 0.2515 | 0.0 | 4.21 Other | | 0.04073 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972 ave 2972 max 2972 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: 117232 ave 117232 max 117232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117232 Ave neighs/atom = 58.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.239856744152, Press = -0.685239255040241 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17671.874 -17671.874 -17738.3 -17738.3 257.07789 257.07789 31740.416 31740.416 -2604.5327 -2604.5327 92000 -17670.951 -17670.951 -17737.209 -17737.209 256.4229 256.4229 31714.763 31714.763 776.85789 776.85789 Loop time of 4.90188 on 1 procs for 1000 steps with 2000 atoms Performance: 17.626 ns/day, 1.362 hours/ns, 204.004 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6608 | 4.6608 | 4.6608 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039552 | 0.039552 | 0.039552 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19088 | 0.19088 | 0.19088 | 0.0 | 3.89 Other | | 0.01062 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 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: 117138 ave 117138 max 117138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117138 Ave neighs/atom = 58.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.218060115959, Press = -0.301717466917273 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17670.951 -17670.951 -17737.209 -17737.209 256.4229 256.4229 31714.763 31714.763 776.85789 776.85789 93000 -17671.846 -17671.846 -17737.904 -17737.904 255.65043 255.65043 31721.791 31721.791 -449.59484 -449.59484 Loop time of 5.91593 on 1 procs for 1000 steps with 2000 atoms Performance: 14.605 ns/day, 1.643 hours/ns, 169.035 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 | 5.7151 | 5.7151 | 5.7151 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039374 | 0.039374 | 0.039374 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15062 | 0.15062 | 0.15062 | 0.0 | 2.55 Other | | 0.01076 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 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: 117168 ave 117168 max 117168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117168 Ave neighs/atom = 58.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.2024449198, Press = -0.332535436940842 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17671.846 -17671.846 -17737.904 -17737.904 255.65043 255.65043 31721.791 31721.791 -449.59484 -449.59484 94000 -17675.931 -17675.931 -17740.582 -17740.582 250.20958 250.20958 31755.447 31755.447 -3607.3567 -3607.3567 Loop time of 5.62672 on 1 procs for 1000 steps with 2000 atoms Performance: 15.355 ns/day, 1.563 hours/ns, 177.723 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3979 | 5.3979 | 5.3979 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019035 | 0.019035 | 0.019035 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19937 | 0.19937 | 0.19937 | 0.0 | 3.54 Other | | 0.01042 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 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: 117178 ave 117178 max 117178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117178 Ave neighs/atom = 58.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.192042856018, Press = -0.333277261385067 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17675.931 -17675.931 -17740.582 -17740.582 250.20958 250.20958 31755.447 31755.447 -3607.3567 -3607.3567 95000 -17672.458 -17672.458 -17736.704 -17736.704 248.63875 248.63875 31731.048 31731.048 -1689.3575 -1689.3575 Loop time of 5.9642 on 1 procs for 1000 steps with 2000 atoms Performance: 14.486 ns/day, 1.657 hours/ns, 167.667 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7428 | 5.7428 | 5.7428 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079348 | 0.079348 | 0.079348 | 0.0 | 1.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13135 | 0.13135 | 0.13135 | 0.0 | 2.20 Other | | 0.01069 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 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: 117004 ave 117004 max 117004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117004 Ave neighs/atom = 58.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.17832178193, Press = -0.327376842114888 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17672.458 -17672.458 -17736.704 -17736.704 248.63875 248.63875 31731.048 31731.048 -1689.3575 -1689.3575 96000 -17673.728 -17673.728 -17738.905 -17738.905 252.24228 252.24228 31734.294 31734.294 -1315.1031 -1315.1031 Loop time of 6.06574 on 1 procs for 1000 steps with 2000 atoms Performance: 14.244 ns/day, 1.685 hours/ns, 164.860 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 | 5.7832 | 5.7832 | 5.7832 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019804 | 0.019804 | 0.019804 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23187 | 0.23187 | 0.23187 | 0.0 | 3.82 Other | | 0.03087 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3003 ave 3003 max 3003 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: 117258 ave 117258 max 117258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117258 Ave neighs/atom = 58.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152850887855, Press = -0.359930028739751 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17673.728 -17673.728 -17738.905 -17738.905 252.24228 252.24228 31734.294 31734.294 -1315.1031 -1315.1031 97000 -17672.169 -17672.169 -17737.564 -17737.564 253.08469 253.08469 31763.201 31763.201 -5185.7553 -5185.7553 Loop time of 5.99543 on 1 procs for 1000 steps with 2000 atoms Performance: 14.411 ns/day, 1.665 hours/ns, 166.794 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8182 | 5.8182 | 5.8182 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039213 | 0.039213 | 0.039213 | 0.0 | 0.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12716 | 0.12716 | 0.12716 | 0.0 | 2.12 Other | | 0.0108 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 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: 117114 ave 117114 max 117114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117114 Ave neighs/atom = 58.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151927624422, Press = -0.427453995242394 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17672.169 -17672.169 -17737.564 -17737.564 253.08469 253.08469 31763.201 31763.201 -5185.7553 -5185.7553 98000 -17670.767 -17670.767 -17735.858 -17735.858 251.91091 251.91091 31738.852 31738.852 -3155.0425 -3155.0425 Loop time of 5.51373 on 1 procs for 1000 steps with 2000 atoms Performance: 15.670 ns/day, 1.532 hours/ns, 181.365 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2909 | 5.2909 | 5.2909 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059509 | 0.059509 | 0.059509 | 0.0 | 1.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15193 | 0.15193 | 0.15193 | 0.0 | 2.76 Other | | 0.01137 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 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: 117078 ave 117078 max 117078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117078 Ave neighs/atom = 58.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.135336307098, Press = -0.39913663857548 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17670.767 -17670.767 -17735.858 -17735.858 251.91091 251.91091 31738.852 31738.852 -3155.0425 -3155.0425 99000 -17674.108 -17674.108 -17739.207 -17739.207 251.94044 251.94044 31736.388 31736.388 -1436.2339 -1436.2339 Loop time of 5.23185 on 1 procs for 1000 steps with 2000 atoms Performance: 16.514 ns/day, 1.453 hours/ns, 191.137 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 | 4.9492 | 4.9492 | 4.9492 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05928 | 0.05928 | 0.05928 | 0.0 | 1.13 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17252 | 0.17252 | 0.17252 | 0.0 | 3.30 Other | | 0.05087 | | | 0.97 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 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: 117192 ave 117192 max 117192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117192 Ave neighs/atom = 58.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.140687329285, Press = -0.309466537970431 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17674.108 -17674.108 -17739.207 -17739.207 251.94044 251.94044 31736.388 31736.388 -1436.2339 -1436.2339 100000 -17672.016 -17672.016 -17737.736 -17737.736 254.34387 254.34387 31751.674 31751.674 -3764.6648 -3764.6648 Loop time of 5.83805 on 1 procs for 1000 steps with 2000 atoms Performance: 14.799 ns/day, 1.622 hours/ns, 171.290 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 | 5.5334 | 5.5334 | 5.5334 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01961 | 0.01961 | 0.01961 | 0.0 | 0.34 Output | 0.0031369 | 0.0031369 | 0.0031369 | 0.0 | 0.05 Modify | 0.25117 | 0.25117 | 0.25117 | 0.0 | 4.30 Other | | 0.03074 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982 ave 2982 max 2982 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: 117122 ave 117122 max 117122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117122 Ave neighs/atom = 58.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163081484507, Press = -0.449601842306274 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17672.016 -17672.016 -17737.736 -17737.736 254.34387 254.34387 31751.674 31751.674 -3764.6648 -3764.6648 101000 -17671.096 -17671.096 -17737.859 -17737.859 258.37857 258.37857 31750.599 31750.599 -3576.4994 -3576.4994 Loop time of 4.91606 on 1 procs for 1000 steps with 2000 atoms Performance: 17.575 ns/day, 1.366 hours/ns, 203.415 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7356 | 4.7356 | 4.7356 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019378 | 0.019378 | 0.019378 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13044 | 0.13044 | 0.13044 | 0.0 | 2.65 Other | | 0.03065 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2991 ave 2991 max 2991 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: 117118 ave 117118 max 117118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117118 Ave neighs/atom = 58.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.174450879608, Press = -0.669540924963113 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17671.096 -17671.096 -17737.859 -17737.859 258.37857 258.37857 31750.599 31750.599 -3576.4994 -3576.4994 102000 -17673.513 -17673.513 -17738.399 -17738.399 251.11464 251.11464 31749.679 31749.679 -3409.1936 -3409.1936 Loop time of 5.64623 on 1 procs for 1000 steps with 2000 atoms Performance: 15.302 ns/day, 1.568 hours/ns, 177.109 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2999 | 5.2999 | 5.2999 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075652 | 0.075652 | 0.075652 | 0.0 | 1.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23992 | 0.23992 | 0.23992 | 0.0 | 4.25 Other | | 0.03069 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 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: 117108 ave 117108 max 117108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117108 Ave neighs/atom = 58.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.189400487883, Press = -0.601002665473091 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17673.513 -17673.513 -17738.399 -17738.399 251.11464 251.11464 31749.679 31749.679 -3409.1936 -3409.1936 103000 -17671.956 -17671.956 -17737.748 -17737.748 254.62055 254.62055 31747.06 31747.06 -3239.2144 -3239.2144 Loop time of 4.21109 on 1 procs for 1000 steps with 2000 atoms Performance: 20.517 ns/day, 1.170 hours/ns, 237.468 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0041 | 4.0041 | 4.0041 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028835 | 0.028835 | 0.028835 | 0.0 | 0.68 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16749 | 0.16749 | 0.16749 | 0.0 | 3.98 Other | | 0.01059 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 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: 117098 ave 117098 max 117098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117098 Ave neighs/atom = 58.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.182814124136, Press = -0.734233373386994 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17671.956 -17671.956 -17737.748 -17737.748 254.62055 254.62055 31747.06 31747.06 -3239.2144 -3239.2144 104000 -17675.705 -17675.705 -17738.766 -17738.766 244.05397 244.05397 31736.243 31736.243 -1880.0214 -1880.0214 Loop time of 4.29702 on 1 procs for 1000 steps with 2000 atoms Performance: 20.107 ns/day, 1.194 hours/ns, 232.719 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 | 4.0802 | 4.0802 | 4.0802 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03939 | 0.03939 | 0.03939 | 0.0 | 0.92 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16662 | 0.16662 | 0.16662 | 0.0 | 3.88 Other | | 0.01083 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 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: 117144 ave 117144 max 117144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117144 Ave neighs/atom = 58.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158856645823, Press = -0.480839506112516 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17675.705 -17675.705 -17738.766 -17738.766 244.05397 244.05397 31736.243 31736.243 -1880.0214 -1880.0214 105000 -17673.216 -17673.216 -17738.162 -17738.162 251.3474 251.3474 31717.515 31717.515 844.26661 844.26661 Loop time of 6.00445 on 1 procs for 1000 steps with 2000 atoms Performance: 14.389 ns/day, 1.668 hours/ns, 166.543 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 | 5.8636 | 5.8636 | 5.8636 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019346 | 0.019346 | 0.019346 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.090818 | 0.090818 | 0.090818 | 0.0 | 1.51 Other | | 0.03066 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2993 ave 2993 max 2993 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: 117124 ave 117124 max 117124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117124 Ave neighs/atom = 58.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165175193262, Press = -0.271421321850004 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17673.216 -17673.216 -17738.162 -17738.162 251.3474 251.3474 31717.515 31717.515 844.26661 844.26661 106000 -17671.042 -17671.042 -17738.376 -17738.376 260.59002 260.59002 31737.417 31737.417 -1642.2978 -1642.2978 Loop time of 5.66475 on 1 procs for 1000 steps with 2000 atoms Performance: 15.252 ns/day, 1.574 hours/ns, 176.530 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4102 | 5.4102 | 5.4102 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059561 | 0.059561 | 0.059561 | 0.0 | 1.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16428 | 0.16428 | 0.16428 | 0.0 | 2.90 Other | | 0.03069 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 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: 117142 ave 117142 max 117142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117142 Ave neighs/atom = 58.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158117858783, Press = -0.21487811493731 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17671.042 -17671.042 -17738.376 -17738.376 260.59002 260.59002 31737.417 31737.417 -1642.2978 -1642.2978 107000 -17672.302 -17672.302 -17737.989 -17737.989 254.2148 254.2148 31730.448 31730.448 -1313.3872 -1313.3872 Loop time of 5.98523 on 1 procs for 1000 steps with 2000 atoms Performance: 14.436 ns/day, 1.663 hours/ns, 167.078 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 | 5.6744 | 5.6744 | 5.6744 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059252 | 0.059252 | 0.059252 | 0.0 | 0.99 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24069 | 0.24069 | 0.24069 | 0.0 | 4.02 Other | | 0.01084 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2987 ave 2987 max 2987 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: 117124 ave 117124 max 117124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117124 Ave neighs/atom = 58.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161973946521, Press = -0.524389277911109 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17672.302 -17672.302 -17737.989 -17737.989 254.2148 254.2148 31730.448 31730.448 -1313.3872 -1313.3872 108000 -17674.647 -17674.647 -17738.706 -17738.706 247.91756 247.91756 31719.249 31719.249 277.29963 277.29963 Loop time of 6.33819 on 1 procs for 1000 steps with 2000 atoms Performance: 13.632 ns/day, 1.761 hours/ns, 157.774 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1188 | 6.1188 | 6.1188 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039327 | 0.039327 | 0.039327 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14944 | 0.14944 | 0.14944 | 0.0 | 2.36 Other | | 0.03061 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 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: 117142 ave 117142 max 117142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117142 Ave neighs/atom = 58.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162227779543, Press = -0.753691618953502 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17674.647 -17674.647 -17738.706 -17738.706 247.91756 247.91756 31719.249 31719.249 277.29963 277.29963 109000 -17672.596 -17672.596 -17738.232 -17738.232 254.02115 254.02115 31746.644 31746.644 -3250.1392 -3250.1392 Loop time of 6.41586 on 1 procs for 1000 steps with 2000 atoms Performance: 13.467 ns/day, 1.782 hours/ns, 155.864 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 | 6.1341 | 6.1341 | 6.1341 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019504 | 0.019504 | 0.019504 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23152 | 0.23152 | 0.23152 | 0.0 | 3.61 Other | | 0.03071 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 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: 117150 ave 117150 max 117150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117150 Ave neighs/atom = 58.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154027068102, Press = -0.763731300702669 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17672.596 -17672.596 -17738.232 -17738.232 254.02115 254.02115 31746.644 31746.644 -3250.1392 -3250.1392 110000 -17673.975 -17673.975 -17738.465 -17738.465 249.5837 249.5837 31754.538 31754.538 -4069.764 -4069.764 Loop time of 6.75484 on 1 procs for 1000 steps with 2000 atoms Performance: 12.791 ns/day, 1.876 hours/ns, 148.042 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4504 | 6.4504 | 6.4504 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039415 | 0.039415 | 0.039415 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23423 | 0.23423 | 0.23423 | 0.0 | 3.47 Other | | 0.0308 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2980 ave 2980 max 2980 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: 117152 ave 117152 max 117152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117152 Ave neighs/atom = 58.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154882829338, Press = -0.563105686645154 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17673.975 -17673.975 -17738.465 -17738.465 249.5837 249.5837 31754.538 31754.538 -4069.764 -4069.764 111000 -17670.883 -17670.883 -17737.044 -17737.044 256.04882 256.04882 31723.663 31723.663 -338.71487 -338.71487 Loop time of 6.76181 on 1 procs for 1000 steps with 2000 atoms Performance: 12.778 ns/day, 1.878 hours/ns, 147.889 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5454 | 6.5454 | 6.5454 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054636 | 0.054636 | 0.054636 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 2.23 Other | | 0.01063 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969 ave 2969 max 2969 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: 117016 ave 117016 max 117016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117016 Ave neighs/atom = 58.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.174194316728, Press = -0.378786153068851 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17670.883 -17670.883 -17737.044 -17737.044 256.04882 256.04882 31723.663 31723.663 -338.71487 -338.71487 112000 -17672.9 -17672.9 -17737.455 -17737.455 249.83367 249.83367 31742.407 31742.407 -2485.7918 -2485.7918 Loop time of 6.6087 on 1 procs for 1000 steps with 2000 atoms Performance: 13.074 ns/day, 1.836 hours/ns, 151.316 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 | 6.3882 | 6.3882 | 6.3882 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039263 | 0.039263 | 0.039263 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17048 | 0.17048 | 0.17048 | 0.0 | 2.58 Other | | 0.01069 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 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: 117166 ave 117166 max 117166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117166 Ave neighs/atom = 58.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.186309897397, Press = -0.625957879105989 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17672.9 -17672.9 -17737.455 -17737.455 249.83367 249.83367 31742.407 31742.407 -2485.7918 -2485.7918 113000 -17675.478 -17675.478 -17738.714 -17738.714 244.73117 244.73117 31735.374 31735.374 -1730.8491 -1730.8491 Loop time of 6.58739 on 1 procs for 1000 steps with 2000 atoms Performance: 13.116 ns/day, 1.830 hours/ns, 151.805 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2069 | 6.2069 | 6.2069 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039354 | 0.039354 | 0.039354 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.29041 | 0.29041 | 0.29041 | 0.0 | 4.41 Other | | 0.05069 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2973 ave 2973 max 2973 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: 117148 ave 117148 max 117148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117148 Ave neighs/atom = 58.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.184555199868, Press = -0.602701205647446 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17675.478 -17675.478 -17738.714 -17738.714 244.73117 244.73117 31735.374 31735.374 -1730.8491 -1730.8491 114000 -17672.381 -17672.381 -17736.985 -17736.985 250.02146 250.02146 31710.196 31710.196 1729.246 1729.246 Loop time of 5.9168 on 1 procs for 1000 steps with 2000 atoms Performance: 14.602 ns/day, 1.644 hours/ns, 169.010 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 | 5.7162 | 5.7162 | 5.7162 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039308 | 0.039308 | 0.039308 | 0.0 | 0.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15081 | 0.15081 | 0.15081 | 0.0 | 2.55 Other | | 0.01048 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3002 ave 3002 max 3002 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: 117076 ave 117076 max 117076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117076 Ave neighs/atom = 58.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.174655993698, Press = -0.543420311897099 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17672.381 -17672.381 -17736.985 -17736.985 250.02146 250.02146 31710.196 31710.196 1729.246 1729.246 115000 -17675.043 -17675.043 -17740.121 -17740.121 251.85625 251.85625 31709.922 31709.922 1512.2052 1512.2052 Loop time of 6.24473 on 1 procs for 1000 steps with 2000 atoms Performance: 13.836 ns/day, 1.735 hours/ns, 160.135 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0058 | 6.0058 | 6.0058 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19883 | 0.19883 | 0.19883 | 0.0 | 3.18 Other | | 0.0209 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2993 ave 2993 max 2993 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: 117218 ave 117218 max 117218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117218 Ave neighs/atom = 58.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148828752392, Press = -0.403615550510339 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17675.043 -17675.043 -17740.121 -17740.121 251.85625 251.85625 31709.922 31709.922 1512.2052 1512.2052 116000 -17673.841 -17673.841 -17738.848 -17738.848 251.58083 251.58083 31728.28 31728.28 -258.62556 -258.62556 Loop time of 6.49588 on 1 procs for 1000 steps with 2000 atoms Performance: 13.301 ns/day, 1.804 hours/ns, 153.944 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2745 | 6.2745 | 6.2745 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019019 | 0.019019 | 0.019019 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19184 | 0.19184 | 0.19184 | 0.0 | 2.95 Other | | 0.0105 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2994 ave 2994 max 2994 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: 117152 ave 117152 max 117152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117152 Ave neighs/atom = 58.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150777293949, Press = -0.428781293221105 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17673.841 -17673.841 -17738.848 -17738.848 251.58083 251.58083 31728.28 31728.28 -258.62556 -258.62556 117000 -17669.886 -17669.886 -17736.82 -17736.82 259.03874 259.03874 31712.386 31712.386 1049.8317 1049.8317 Loop time of 6.56588 on 1 procs for 1000 steps with 2000 atoms Performance: 13.159 ns/day, 1.824 hours/ns, 152.303 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2936 | 6.2936 | 6.2936 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059663 | 0.059663 | 0.059663 | 0.0 | 0.91 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 2.46 Other | | 0.05084 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 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: 117088 ave 117088 max 117088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117088 Ave neighs/atom = 58.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155727534397, Press = -0.33155353457037 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17669.886 -17669.886 -17736.82 -17736.82 259.03874 259.03874 31712.386 31712.386 1049.8317 1049.8317 118000 -17673.171 -17673.171 -17738.041 -17738.041 251.05327 251.05327 31716.382 31716.382 754.18971 754.18971 Loop time of 6.50579 on 1 procs for 1000 steps with 2000 atoms Performance: 13.280 ns/day, 1.807 hours/ns, 153.709 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3226 | 6.3226 | 6.3226 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040074 | 0.040074 | 0.040074 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13234 | 0.13234 | 0.13234 | 0.0 | 2.03 Other | | 0.01072 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 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: 117214 ave 117214 max 117214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117214 Ave neighs/atom = 58.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173071021114, Press = -0.311942077278711 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17673.171 -17673.171 -17738.041 -17738.041 251.05327 251.05327 31716.382 31716.382 754.18971 754.18971 119000 -17671.257 -17671.257 -17739.381 -17739.381 263.64717 263.64717 31731.277 31731.277 -933.77392 -933.77392 Loop time of 6.60163 on 1 procs for 1000 steps with 2000 atoms Performance: 13.088 ns/day, 1.834 hours/ns, 151.478 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 | 6.3616 | 6.3616 | 6.3616 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037716 | 0.037716 | 0.037716 | 0.0 | 0.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19158 | 0.19158 | 0.19158 | 0.0 | 2.90 Other | | 0.01069 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3012 ave 3012 max 3012 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: 117140 ave 117140 max 117140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117140 Ave neighs/atom = 58.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163047567391, Press = -0.473970125506977 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17671.257 -17671.257 -17739.381 -17739.381 263.64717 263.64717 31731.277 31731.277 -933.77392 -933.77392 120000 -17670.467 -17670.467 -17737.685 -17737.685 260.13737 260.13737 31744.005 31744.005 -2682.4839 -2682.4839 Loop time of 6.80958 on 1 procs for 1000 steps with 2000 atoms Performance: 12.688 ns/day, 1.892 hours/ns, 146.852 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5582 | 6.5582 | 6.5582 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019398 | 0.019398 | 0.019398 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22124 | 0.22124 | 0.22124 | 0.0 | 3.25 Other | | 0.01072 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2985 ave 2985 max 2985 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: 117130 ave 117130 max 117130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117130 Ave neighs/atom = 58.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156394794305, Press = -0.607338430558312 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17670.467 -17670.467 -17737.685 -17737.685 260.13737 260.13737 31744.005 31744.005 -2682.4839 -2682.4839 121000 -17675.386 -17675.386 -17740.167 -17740.167 250.70679 250.70679 31746.298 31746.298 -2611.1373 -2611.1373 Loop time of 6.49861 on 1 procs for 1000 steps with 2000 atoms Performance: 13.295 ns/day, 1.805 hours/ns, 153.879 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1873 | 6.1873 | 6.1873 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28141 | 0.28141 | 0.28141 | 0.0 | 4.33 Other | | 0.01063 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2993 ave 2993 max 2993 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: 117130 ave 117130 max 117130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117130 Ave neighs/atom = 58.565 Neighbor list builds = 0 Dangerous builds = 0 31722.3771825743 LAMMPS calculation completed Potential info: W potential Atomic number: 74