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 = 3.03 3.03 3.03 Created orthogonal box = (0 0 0) to (30.3 30.3 30.3) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000293016 secs Initial system volume: 27818.1245703244 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 = 5.939 ghost atom cutoff = 5.939 binsize = 2.9695, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.939 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 -10519.085 -10519.085 -10600 -10600 313.15 313.15 27818.125 27818.125 3106.8841 3106.8841 1000 -10445.615 -10445.615 -10527.045 -10527.045 315.14049 315.14049 28281.591 28281.591 -3069.8587 -3069.8587 Loop time of 5.55968 on 1 procs for 1000 steps with 2000 atoms Performance: 15.540 ns/day, 1.544 hours/ns, 179.866 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1782 | 5.1782 | 5.1782 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038367 | 0.038367 | 0.038367 | 0.0 | 0.69 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33301 | 0.33301 | 0.33301 | 0.0 | 5.99 Other | | 0.01007 | | | 0.18 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 -10445.615 -10445.615 -10527.045 -10527.045 315.14049 315.14049 28281.591 28281.591 -3069.8587 -3069.8587 2000 -10439.136 -10439.136 -10523.198 -10523.198 325.33105 325.33105 28227.28 28227.28 1454.1666 1454.1666 Loop time of 6.71574 on 1 procs for 1000 steps with 2000 atoms Performance: 12.865 ns/day, 1.865 hours/ns, 148.904 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3334 | 6.3334 | 6.3334 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058674 | 0.058674 | 0.058674 | 0.0 | 0.87 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.31341 | 0.31341 | 0.31341 | 0.0 | 4.67 Other | | 0.01016 | | | 0.15 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: 116810 ave 116810 max 116810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116810 Ave neighs/atom = 58.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Tep = 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_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10449.348 -10449.348 -10527.124 -10527.124 301.00104 301.00104 28224.418 28224.418 485.49339 485.49339 3000 -10455.102 -10455.102 -10530.624 -10530.624 292.27845 292.27845 28238.639 28238.639 -985.55294 -985.55294 Loop time of 6.45794 on 1 procs for 1000 steps with 2000 atoms Performance: 13.379 ns/day, 1.794 hours/ns, 154.848 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1055 | 6.1055 | 6.1055 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018543 | 0.018543 | 0.018543 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26354 | 0.26354 | 0.26354 | 0.0 | 4.08 Other | | 0.07034 | | | 1.09 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: 116884 ave 116884 max 116884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116884 Ave neighs/atom = 58.442 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 -10455.102 -10455.102 -10530.624 -10530.624 292.27845 292.27845 28238.639 28238.639 -985.55294 -985.55294 4000 -10450.408 -10450.408 -10527.764 -10527.764 299.37776 299.37776 28225.275 28225.275 683.87332 683.87332 Loop time of 6.66717 on 1 procs for 1000 steps with 2000 atoms Performance: 12.959 ns/day, 1.852 hours/ns, 149.989 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3725 | 6.3725 | 6.3725 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089231 | 0.089231 | 0.089231 | 0.0 | 1.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1746 | 0.1746 | 0.1746 | 0.0 | 2.62 Other | | 0.03081 | | | 0.46 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: 116792 ave 116792 max 116792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116792 Ave neighs/atom = 58.396 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 -10450.408 -10450.408 -10527.764 -10527.764 299.37776 299.37776 28225.275 28225.275 683.87332 683.87332 5000 -10452.116 -10452.116 -10529.853 -10529.853 300.84768 300.84768 28236.386 28236.386 -361.60152 -361.60152 Loop time of 6.49867 on 1 procs for 1000 steps with 2000 atoms Performance: 13.295 ns/day, 1.805 hours/ns, 153.878 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0804 | 6.0804 | 6.0804 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039241 | 0.039241 | 0.039241 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26508 | 0.26508 | 0.26508 | 0.0 | 4.08 Other | | 0.114 | | | 1.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 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: 116906 ave 116906 max 116906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116906 Ave neighs/atom = 58.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.08909174444, Press = 184.355405815677 Setting up Verlet run ... Unit style : metal Current step : 5000 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 5000 -10452.116 -10452.116 -10529.853 -10529.853 300.84768 300.84768 28236.386 28236.386 -361.60152 -361.60152 6000 -10456.149 -10456.149 -10529.765 -10529.765 284.90192 284.90192 28260.656 28260.656 -1569.5537 -1569.5537 Loop time of 6.53038 on 1 procs for 1000 steps with 2000 atoms Performance: 13.230 ns/day, 1.814 hours/ns, 153.130 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1623 | 6.1623 | 6.1623 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038901 | 0.038901 | 0.038901 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22853 | 0.22853 | 0.22853 | 0.0 | 3.50 Other | | 0.1006 | | | 1.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116862 ave 116862 max 116862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116862 Ave neighs/atom = 58.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.129958099385, Press = 12.2986932587021 Setting up Verlet run ... Unit style : metal Current step : 6000 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 6000 -10456.149 -10456.149 -10529.765 -10529.765 284.90192 284.90192 28260.656 28260.656 -1569.5537 -1569.5537 7000 -10450.47 -10450.47 -10526.872 -10526.872 295.68223 295.68223 28242.673 28242.673 -630.80073 -630.80073 Loop time of 6.3271 on 1 procs for 1000 steps with 2000 atoms Performance: 13.656 ns/day, 1.758 hours/ns, 158.050 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9728 | 5.9728 | 5.9728 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038596 | 0.038596 | 0.038596 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28538 | 0.28538 | 0.28538 | 0.0 | 4.51 Other | | 0.03029 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 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: 116848 ave 116848 max 116848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116748 Ave neighs/atom = 58.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.062605387938, Press = 14.9991068749274 Setting up Verlet run ... Unit style : metal Current step : 7000 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 7000 -10474.603 -10474.603 -10539.063 -10539.063 249.467 249.467 28183.049 28183.049 -637.99675 -637.99675 8000 -10471.429 -10471.429 -10537.32 -10537.32 255.00619 255.00619 28153.799 28153.799 2209.4286 2209.4286 Loop time of 6.8944 on 1 procs for 1000 steps with 2000 atoms Performance: 12.532 ns/day, 1.915 hours/ns, 145.045 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4888 | 6.4888 | 6.4888 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058633 | 0.058633 | 0.058633 | 0.0 | 0.85 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33679 | 0.33679 | 0.33679 | 0.0 | 4.89 Other | | 0.0102 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 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: 116728 ave 116728 max 116728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116728 Ave neighs/atom = 58.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.117246551078, Press = -3.92242626720823 Setting up Verlet run ... Unit style : metal Current step : 8000 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 8000 -10471.429 -10471.429 -10537.32 -10537.32 255.00619 255.00619 28153.799 28153.799 2209.4286 2209.4286 9000 -10472.118 -10472.118 -10537.608 -10537.608 253.4519 253.4519 28208.459 28208.459 -1372.6666 -1372.6666 Loop time of 6.55241 on 1 procs for 1000 steps with 2000 atoms Performance: 13.186 ns/day, 1.820 hours/ns, 152.616 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.196 | 6.196 | 6.196 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048489 | 0.048489 | 0.048489 | 0.0 | 0.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29777 | 0.29777 | 0.29777 | 0.0 | 4.54 Other | | 0.01013 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 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: 116742 ave 116742 max 116742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116742 Ave neighs/atom = 58.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.752206478125, Press = 8.25287280719305 Setting up Verlet run ... Unit style : metal Current step : 9000 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 9000 -10472.118 -10472.118 -10537.608 -10537.608 253.4519 253.4519 28208.459 28208.459 -1372.6666 -1372.6666 10000 -10476.53 -10476.53 -10540.142 -10540.142 246.18379 246.18379 28206.645 28206.645 -2308.2581 -2308.2581 Loop time of 6.58846 on 1 procs for 1000 steps with 2000 atoms Performance: 13.114 ns/day, 1.830 hours/ns, 151.781 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1462 | 6.1462 | 6.1462 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018422 | 0.018422 | 0.018422 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.38358 | 0.38358 | 0.38358 | 0.0 | 5.82 Other | | 0.04022 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 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: 116712 ave 116712 max 116712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116712 Ave neighs/atom = 58.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.418916934955, Press = -3.17510140524328 Setting up Verlet run ... Unit style : metal Current step : 10000 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 10000 -10476.53 -10476.53 -10540.142 -10540.142 246.18379 246.18379 28206.645 28206.645 -2308.2581 -2308.2581 11000 -10473.681 -10473.681 -10537.517 -10537.517 247.05092 247.05092 28210.53 28210.53 -1952.2003 -1952.2003 Loop time of 6.61265 on 1 procs for 1000 steps with 2000 atoms Performance: 13.066 ns/day, 1.837 hours/ns, 151.225 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.268 | 6.268 | 6.268 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05863 | 0.05863 | 0.05863 | 0.0 | 0.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24593 | 0.24593 | 0.24593 | 0.0 | 3.72 Other | | 0.04008 | | | 0.61 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: 116656 ave 116656 max 116656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116656 Ave neighs/atom = 58.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.554329554216, Press = -3.09789111137154 Setting up Verlet run ... Unit style : metal Current step : 11000 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 11000 -10473.681 -10473.681 -10537.517 -10537.517 247.05092 247.05092 28210.53 28210.53 -1952.2003 -1952.2003 12000 -10470.95 -10470.95 -10537.422 -10537.422 257.25449 257.25449 28199.799 28199.799 -776.29103 -776.29103 Loop time of 6.55302 on 1 procs for 1000 steps with 2000 atoms Performance: 13.185 ns/day, 1.820 hours/ns, 152.601 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1954 | 6.1954 | 6.1954 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32857 | 0.32857 | 0.32857 | 0.0 | 5.01 Other | | 0.01025 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116698 ave 116698 max 116698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116698 Ave neighs/atom = 58.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.74199296282, Press = 1.42170399236352 Setting up Verlet run ... Unit style : metal Current step : 12000 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 12000 -10470.95 -10470.95 -10537.422 -10537.422 257.25449 257.25449 28199.799 28199.799 -776.29103 -776.29103 13000 -10474.629 -10474.629 -10539.029 -10539.029 249.23523 249.23523 28161.763 28161.763 921.33101 921.33101 Loop time of 6.90272 on 1 procs for 1000 steps with 2000 atoms Performance: 12.517 ns/day, 1.917 hours/ns, 144.870 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5644 | 6.5644 | 6.5644 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071757 | 0.071757 | 0.071757 | 0.0 | 1.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23631 | 0.23631 | 0.23631 | 0.0 | 3.42 Other | | 0.03022 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116698 ave 116698 max 116698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116698 Ave neighs/atom = 58.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902814394088, Press = -5.30275397374649 Setting up Verlet run ... Unit style : metal Current step : 13000 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 13000 -10474.629 -10474.629 -10539.029 -10539.029 249.23523 249.23523 28161.763 28161.763 921.33101 921.33101 14000 -10472.935 -10472.935 -10537.756 -10537.756 250.86314 250.86314 28163.904 28163.904 1125.0981 1125.0981 Loop time of 6.67481 on 1 procs for 1000 steps with 2000 atoms Performance: 12.944 ns/day, 1.854 hours/ns, 149.817 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2796 | 6.2796 | 6.2796 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018663 | 0.018663 | 0.018663 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29634 | 0.29634 | 0.29634 | 0.0 | 4.44 Other | | 0.08022 | | | 1.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 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: 116722 ave 116722 max 116722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116722 Ave neighs/atom = 58.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.090582627535, Press = 1.69731949652499 Setting up Verlet run ... Unit style : metal Current step : 14000 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 14000 -10472.935 -10472.935 -10537.756 -10537.756 250.86314 250.86314 28163.904 28163.904 1125.0981 1125.0981 15000 -10474.777 -10474.777 -10539.839 -10539.839 251.79698 251.79698 28174.403 28174.403 -221.1395 -221.1395 Loop time of 6.54967 on 1 procs for 1000 steps with 2000 atoms Performance: 13.192 ns/day, 1.819 hours/ns, 152.679 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2346 | 6.2346 | 6.2346 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088652 | 0.088652 | 0.088652 | 0.0 | 1.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21631 | 0.21631 | 0.21631 | 0.0 | 3.30 Other | | 0.0101 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 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: 116796 ave 116796 max 116796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116796 Ave neighs/atom = 58.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.109489838351, Press = 0.65628856192378 Setting up Verlet run ... Unit style : metal Current step : 15000 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 15000 -10474.777 -10474.777 -10539.839 -10539.839 251.79698 251.79698 28174.403 28174.403 -221.1395 -221.1395 16000 -10470.042 -10470.042 -10536.439 -10536.439 256.96219 256.96219 28172.645 28172.645 676.27554 676.27554 Loop time of 6.44504 on 1 procs for 1000 steps with 2000 atoms Performance: 13.406 ns/day, 1.790 hours/ns, 155.158 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1093 | 6.1093 | 6.1093 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078319 | 0.078319 | 0.078319 | 0.0 | 1.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24736 | 0.24736 | 0.24736 | 0.0 | 3.84 Other | | 0.009987 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 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: 116708 ave 116708 max 116708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116708 Ave neighs/atom = 58.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152345716511, Press = -0.439153435034738 Setting up Verlet run ... Unit style : metal Current step : 16000 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 16000 -10470.042 -10470.042 -10536.439 -10536.439 256.96219 256.96219 28172.645 28172.645 676.27554 676.27554 17000 -10475.695 -10475.695 -10539.591 -10539.591 247.28505 247.28505 28163.328 28163.328 953.63076 953.63076 Loop time of 6.50517 on 1 procs for 1000 steps with 2000 atoms Performance: 13.282 ns/day, 1.807 hours/ns, 153.724 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.009 | 6.009 | 6.009 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078793 | 0.078793 | 0.078793 | 0.0 | 1.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38725 | 0.38725 | 0.38725 | 0.0 | 5.95 Other | | 0.0301 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 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: 116830 ave 116830 max 116830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116830 Ave neighs/atom = 58.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028179966336, Press = 1.48326751380584 Setting up Verlet run ... Unit style : metal Current step : 17000 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 17000 -10475.695 -10475.695 -10539.591 -10539.591 247.28505 247.28505 28163.328 28163.328 953.63076 953.63076 18000 -10472.485 -10472.485 -10538.8 -10538.8 256.64534 256.64534 28190.057 28190.057 -567.12343 -567.12343 Loop time of 6.47098 on 1 procs for 1000 steps with 2000 atoms Performance: 13.352 ns/day, 1.797 hours/ns, 154.536 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0375 | 6.0375 | 6.0375 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078762 | 0.078762 | 0.078762 | 0.0 | 1.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34439 | 0.34439 | 0.34439 | 0.0 | 5.32 Other | | 0.01034 | | | 0.16 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: 116744 ave 116744 max 116744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116744 Ave neighs/atom = 58.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.999712343693, Press = -2.29211927277453 Setting up Verlet run ... Unit style : metal Current step : 18000 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 18000 -10472.485 -10472.485 -10538.8 -10538.8 256.64534 256.64534 28190.057 28190.057 -567.12343 -567.12343 19000 -10473.27 -10473.27 -10536.201 -10536.201 243.54884 243.54884 28167.246 28167.246 1458.4807 1458.4807 Loop time of 6.25459 on 1 procs for 1000 steps with 2000 atoms Performance: 13.814 ns/day, 1.737 hours/ns, 159.883 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9081 | 5.9081 | 5.9081 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088598 | 0.088598 | 0.088598 | 0.0 | 1.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24761 | 0.24761 | 0.24761 | 0.0 | 3.96 Other | | 0.0102 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 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: 116770 ave 116770 max 116770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116770 Ave neighs/atom = 58.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.787602735424, Press = 1.57737127547671 Setting up Verlet run ... Unit style : metal Current step : 19000 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 19000 -10473.27 -10473.27 -10536.201 -10536.201 243.54884 243.54884 28167.246 28167.246 1458.4807 1458.4807 20000 -10473.555 -10473.555 -10539.403 -10539.403 254.83998 254.83998 28185.054 28185.054 -453.26053 -453.26053 Loop time of 6.18372 on 1 procs for 1000 steps with 2000 atoms Performance: 13.972 ns/day, 1.718 hours/ns, 161.715 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8878 | 5.8878 | 5.8878 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058619 | 0.058619 | 0.058619 | 0.0 | 0.95 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20732 | 0.20732 | 0.20732 | 0.0 | 3.35 Other | | 0.02991 | | | 0.48 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: 116846 ave 116846 max 116846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116846 Ave neighs/atom = 58.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.827312995712, Press = 1.33563942708567 Setting up Verlet run ... Unit style : metal Current step : 20000 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 20000 -10473.555 -10473.555 -10539.403 -10539.403 254.83998 254.83998 28185.054 28185.054 -453.26053 -453.26053 21000 -10471.11 -10471.11 -10538.092 -10538.092 259.2275 259.2275 28174.38 28174.38 281.8447 281.8447 Loop time of 6.29347 on 1 procs for 1000 steps with 2000 atoms Performance: 13.729 ns/day, 1.748 hours/ns, 158.895 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7956 | 5.7956 | 5.7956 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059078 | 0.059078 | 0.059078 | 0.0 | 0.94 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.38841 | 0.38841 | 0.38841 | 0.0 | 6.17 Other | | 0.05032 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 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: 116714 ave 116714 max 116714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116714 Ave neighs/atom = 58.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.987387849075, Press = 0.870477175714058 Setting up Verlet run ... Unit style : metal Current step : 21000 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 21000 -10471.11 -10471.11 -10538.092 -10538.092 259.2275 259.2275 28174.38 28174.38 281.8447 281.8447 22000 -10473.706 -10473.706 -10538.596 -10538.596 251.13042 251.13042 28190.998 28190.998 -644.9588 -644.9588 Loop time of 6.29903 on 1 procs for 1000 steps with 2000 atoms Performance: 13.716 ns/day, 1.750 hours/ns, 158.755 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time time |%varavg| %total --------------------------------------------------------------- Pair | 6.0136 | 6.0136 | 6.0136 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048501 | 0.048501 | 0.048501 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15961 | 0.15961 | 0.15961 | 0.0 | 2.56 Other | | 0.01014 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 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: 117008 ave 117008 max 117008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117008 Ave neighs/atom = 58.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.882428250267, Press = -1.11735673161508 Setting up Verlet run ... Unit style : metal Current step : 22000 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 22000 -10433.117 -10433.117 -10521.546 -10521.546 342.2308 342.2308 28272.915 28272.915 -493.08775 -493.08775 23000 -10430.813 -10430.813 -10517.872 -10517.872 336.92778 336.92778 28256.308 28256.308 1739.2527 1739.2527 Loop time of 6.1413 on 1 procs for 1000 steps with 2000 atoms Performance: 14.069 ns/day, 1.706 hours/ns, 162.832 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 | 5.6616 | 5.6616 | 5.6616 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11923 | 0.11923 | 0.11923 | 0.0 | 1.94 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.34998 | 0.34998 | 0.34998 | 0.0 | 5.70 Other | | 0.0105 | | | 0.17 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: 116926 ave 116926 max 116926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116926 Ave neighs/atom = 58.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.845274618612, Press = 0.503521214213179 Setting up Verlet run ... Unit style : metal Current step : 23000 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 23000 -10430.813 -10430.813 -10517.872 -10517.872 336.92778 336.92778 28256.308 28256.308 1739.2527 1739.2527 24000 -10434.414 -10434.414 -10520.592 -10520.592 333.51878 333.51878 28267.748 28267.748 -358.33015 -358.33015 Loop time of 6.31261 on 1 procs for 1000 steps with 2000 atoms Performance: 13.687 ns/day, 1.754 hours/ns, 158.413 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0354 | 6.0354 | 6.0354 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059244 | 0.059244 | 0.059244 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18744 | 0.18744 | 0.18744 | 0.0 | 2.97 Other | | 0.03048 | | | 0.48 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: 116968 ave 116968 max 116968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116968 Ave neighs/atom = 58.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.642052511581, Press = 2.56258028643389 Setting up Verlet run ... Unit style : metal Current step : 24000 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 24000 -10434.414 -10434.414 -10520.592 -10520.592 333.51878 333.51878 28267.748 28267.748 -358.33015 -358.33015 25000 -10433.738 -10433.738 -10519.075 -10519.075 330.26314 330.26314 28269.276 28269.276 404.57375 404.57375 Loop time of 6.36215 on 1 procs for 1000 steps with 2000 atoms Performance: 13.580 ns/day, 1.767 hours/ns, 157.179 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0842 | 6.0842 | 6.0842 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039051 | 0.039051 | 0.039051 | 0.0 | 0.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22858 | 0.22858 | 0.22858 | 0.0 | 3.59 Other | | 0.01032 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 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: 116950 ave 116950 max 116950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116950 Ave neighs/atom = 58.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.528399695151, Press = 2.07491387229953 Setting up Verlet run ... Unit style : metal Current step : 25000 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 25000 -10433.738 -10433.738 -10519.075 -10519.075 330.26314 330.26314 28269.276 28269.276 404.57375 404.57375 26000 -10432.973 -10432.973 -10520.225 -10520.225 337.6726 337.6726 28247.282 28247.282 1584.9769 1584.9769 Loop time of 6.13391 on 1 procs for 1000 steps with 2000 atoms Performance: 14.086 ns/day, 1.704 hours/ns, 163.028 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8389 | 5.8389 | 5.8389 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078379 | 0.078379 | 0.078379 | 0.0 | 1.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18655 | 0.18655 | 0.18655 | 0.0 | 3.04 Other | | 0.03003 | | | 0.49 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: 117002 ave 117002 max 117002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117002 Ave neighs/atom = 58.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.363177509012, Press = 0.786253993741249 Setting up Verlet run ... Unit style : metal Current step : 26000 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 26000 -10432.973 -10432.973 -10520.225 -10520.225 337.6726 337.6726 28247.282 28247.282 1584.9769 1584.9769 27000 -10431.973 -10431.973 -10519.196 -10519.196 337.5637 337.5637 28262.271 28262.271 824.47113 824.47113 Loop time of 5.87574 on 1 procs for 1000 steps with 2000 atoms Performance: 14.705 ns/day, 1.632 hours/ns, 170.191 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5784 | 5.5784 | 5.5784 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 0.32 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.26809 | 0.26809 | 0.26809 | 0.0 | 4.56 Other | | 0.01033 | | | 0.18 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: 117054 ave 117054 max 117054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117054 Ave neighs/atom = 58.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.310314002453, Press = -0.526436261939828 Setting up Verlet run ... Unit style : metal Current step : 27000 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 27000 -10431.973 -10431.973 -10519.196 -10519.196 337.5637 337.5637 28262.271 28262.271 824.47113 824.47113 28000 -10434.983 -10434.983 -10521.344 -10521.344 334.22439 334.22439 28269.976 28269.976 -234.92231 -234.92231 Loop time of 6.19439 on 1 procs for 1000 steps with 2000 atoms Performance: 13.948 ns/day, 1.721 hours/ns, 161.436 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8769 | 5.8769 | 5.8769 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059014 | 0.059014 | 0.059014 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24806 | 0.24806 | 0.24806 | 0.0 | 4.00 Other | | 0.01039 | | | 0.17 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: 116976 ave 116976 max 116976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116976 Ave neighs/atom = 58.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.299487875275, Press = 0.628953213599796 Setting up Verlet run ... Unit style : metal Current step : 28000 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 28000 -10434.983 -10434.983 -10521.344 -10521.344 334.22439 334.22439 28269.976 28269.976 -234.92231 -234.92231 29000 -10432.512 -10432.512 -10517.351 -10517.351 328.33327 328.33327 28239.272 28239.272 1999.7048 1999.7048 Loop time of 6.27831 on 1 procs for 1000 steps with 2000 atoms Performance: 13.762 ns/day, 1.744 hours/ns, 159.279 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9588 | 5.9588 | 5.9588 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078921 | 0.078921 | 0.078921 | 0.0 | 1.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23029 | 0.23029 | 0.23029 | 0.0 | 3.67 Other | | 0.01029 | | | 0.16 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: 116952 ave 116952 max 116952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116952 Ave neighs/atom = 58.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.247047312427, Press = 0.291926026251105 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 -10432.512 -10432.512 -10517.351 -10517.351 328.33327 328.33327 28239.272 28239.272 1999.7048 1999.7048 30000 -10433.444 -10433.444 -10519.628 -10519.628 333.53896 333.53896 28263.532 28263.532 556.23415 556.23415 Loop time of 6.29777 on 1 procs for 1000 steps with 2000 atoms Performance: 13.719 ns/day, 1.749 hours/ns, 158.786 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0017 | 6.0017 | 6.0017 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038852 | 0.038852 | 0.038852 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.227 | 0.227 | 0.227 | 0.0 | 3.60 Other | | 0.03017 | | | 0.48 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: 116992 ave 116992 max 116992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116992 Ave neighs/atom = 58.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.225291493705, Press = 3.2085217004238 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 -10433.444 -10433.444 -10519.628 -10519.628 333.53896 333.53896 28263.532 28263.532 556.23415 556.23415 31000 -10432.651 -10432.651 -10516.987 -10516.987 326.39085 326.39085 28353.508 28353.508 -4794.6624 -4794.6624 Loop time of 5.85505 on 1 procs for 1000 steps with 2000 atoms Performance: 14.756 ns/day, 1.626 hours/ns, 170.793 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.518 | 5.518 | 5.518 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078985 | 0.078985 | 0.078985 | 0.0 | 1.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24768 | 0.24768 | 0.24768 | 0.0 | 4.23 Other | | 0.0104 | | | 0.18 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: 116964 ave 116964 max 116964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116964 Ave neighs/atom = 58.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.248998776142, Press = 3.05581152792754 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 -10432.651 -10432.651 -10516.987 -10516.987 326.39085 326.39085 28353.508 28353.508 -4794.6624 -4794.6624 32000 -10430.822 -10430.822 -10515.983 -10515.983 329.58151 329.58151 28283.061 28283.061 115.38778 115.38778 Loop time of 5.87614 on 1 procs for 1000 steps with 2000 atoms Performance: 14.704 ns/day, 1.632 hours/ns, 170.180 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5983 | 5.5983 | 5.5983 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018652 | 0.018652 | 0.018652 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22897 | 0.22897 | 0.22897 | 0.0 | 3.90 Other | | 0.03021 | | | 0.51 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: 116934 ave 116934 max 116934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116934 Ave neighs/atom = 58.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.254861292313, Press = 1.12113952755162 Setting up Verlet run ... Unit style : metal Current step : 32000 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 32000 -10430.822 -10430.822 -10515.983 -10515.983 329.58151 329.58151 28283.061 28283.061 115.38778 115.38778 33000 -10434.576 -10434.576 -10519.223 -10519.223 327.58987 327.58987 28244.623 28244.623 1513.1224 1513.1224 Loop time of 6.20345 on 1 procs for 1000 steps with 2000 atoms Performance: 13.928 ns/day, 1.723 hours/ns, 161.200 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8268 | 5.8268 | 5.8268 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058617 | 0.058617 | 0.058617 | 0.0 | 0.94 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26767 | 0.26767 | 0.26767 | 0.0 | 4.31 Other | | 0.05035 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 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: 116998 ave 116998 max 116998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116998 Ave neighs/atom = 58.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.351813026683, Press = 1.91459781188517 Setting up Verlet run ... Unit style : metal Current step : 33000 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 33000 -10434.576 -10434.576 -10519.223 -10519.223 327.58987 327.58987 28244.623 28244.623 1513.1224 1513.1224 34000 -10429.093 -10429.093 -10516.565 -10516.565 338.5273 338.5273 28286.122 28286.122 -386.6624 -386.6624 Loop time of 5.87895 on 1 procs for 1000 steps with 2000 atoms Performance: 14.697 ns/day, 1.633 hours/ns, 170.098 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 | 5.5239 | 5.5239 | 5.5239 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058664 | 0.058664 | 0.058664 | 0.0 | 1.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28637 | 0.28637 | 0.28637 | 0.0 | 4.87 Other | | 0.009944 | | | 0.17 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: 117044 ave 117044 max 117044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117044 Ave neighs/atom = 58.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396489188349, Press = 0.547102615895419 Setting up Verlet run ... Unit style : metal Current step : 34000 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 34000 -10429.093 -10429.093 -10516.565 -10516.565 338.5273 338.5273 28286.122 28286.122 -386.6624 -386.6624 35000 -10431.708 -10431.708 -10519.488 -10519.488 339.71977 339.71977 28255.622 28255.622 1229.7303 1229.7303 Loop time of 6.35848 on 1 procs for 1000 steps with 2000 atoms Performance: 13.588 ns/day, 1.766 hours/ns, 157.270 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7992 | 5.7992 | 5.7992 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 1.87 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36982 | 0.36982 | 0.36982 | 0.0 | 5.82 Other | | 0.07052 | | | 1.11 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: 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 = 333.446685494921, Press = 2.43710765406892 Setting up Verlet run ... Unit style : metal Current step : 35000 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 35000 -10431.708 -10431.708 -10519.488 -10519.488 339.71977 339.71977 28255.622 28255.622 1229.7303 1229.7303 36000 -10436.383 -10436.383 -10520.669 -10520.669 326.19583 326.19583 28308.11 28308.11 -3026.2607 -3026.2607 Loop time of 5.63475 on 1 procs for 1000 steps with 2000 atoms Performance: 15.333 ns/day, 1.565 hours/ns, 177.470 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3779 | 5.3779 | 5.3779 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038274 | 0.038274 | 0.038274 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20853 | 0.20853 | 0.20853 | 0.0 | 3.70 Other | | 0.009997 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116998 ave 116998 max 116998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116998 Ave neighs/atom = 58.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403682685732, Press = 1.48814181333362 Setting up Verlet run ... Unit style : metal Current step : 36000 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 36000 -10436.383 -10436.383 -10520.669 -10520.669 326.19583 326.19583 28308.11 28308.11 -3026.2607 -3026.2607 37000 -10430.7 -10430.7 -10516.824 -10516.824 333.30944 333.30944 28262.274 28262.274 1118.2641 1118.2641 Loop time of 5.8807 on 1 procs for 1000 steps with 2000 atoms Performance: 14.692 ns/day, 1.634 hours/ns, 170.048 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6246 | 5.6246 | 5.6246 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018434 | 0.018434 | 0.018434 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22757 | 0.22757 | 0.22757 | 0.0 | 3.87 Other | | 0.01001 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 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: 116898 ave 116898 max 116898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116898 Ave neighs/atom = 58.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.342392411795, Press = -0.865801694136138 Setting up Verlet run ... Unit style : metal Current step : 37000 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 37000 -10430.7 -10430.7 -10516.824 -10516.824 333.30944 333.30944 28262.274 28262.274 1118.2641 1118.2641 38000 -10431.872 -10431.872 -10518.621 -10518.621 335.72641 335.72641 28248.685 28248.685 1784.2695 1784.2695 Loop time of 5.71622 on 1 procs for 1000 steps with 2000 atoms Performance: 15.115 ns/day, 1.588 hours/ns, 174.941 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3579 | 5.3579 | 5.3579 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038605 | 0.038605 | 0.038605 | 0.0 | 0.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26943 | 0.26943 | 0.26943 | 0.0 | 4.71 Other | | 0.05021 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975 ave 2975 max 2975 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: 116956 ave 116956 max 116956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116956 Ave neighs/atom = 58.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352416318199, Press = 3.80334313492494 Setting up Verlet run ... Unit style : metal Current step : 38000 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 38000 -10431.872 -10431.872 -10518.621 -10518.621 335.72641 335.72641 28248.685 28248.685 1784.2695 1784.2695 39000 -10431.757 -10431.757 -10518.953 -10518.953 337.46047 337.46047 28340.774 28340.774 -4064.819 -4064.819 Loop time of 5.37057 on 1 procs for 1000 steps with 2000 atoms Performance: 16.088 ns/day, 1.492 hours/ns, 186.200 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0886 | 5.0886 | 5.0886 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038276 | 0.038276 | 0.038276 | 0.0 | 0.71 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.23362 | 0.23362 | 0.23362 | 0.0 | 4.35 Other | | 0.01003 | | | 0.19 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: 116978 ave 116978 max 116978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116978 Ave neighs/atom = 58.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44615847767, Press = 0.884108941374877 Setting up Verlet run ... Unit style : metal Current step : 39000 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 39000 -10431.757 -10431.757 -10518.953 -10518.953 337.46047 337.46047 28340.774 28340.774 -4064.819 -4064.819 40000 -10433.531 -10433.531 -10518.797 -10518.797 329.98931 329.98931 28276.639 28276.639 -416.68288 -416.68288 Loop time of 5.25249 on 1 procs for 1000 steps with 2000 atoms Performance: 16.449 ns/day, 1.459 hours/ns, 190.386 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9848 | 4.9848 | 4.9848 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058802 | 0.058802 | 0.058802 | 0.0 | 1.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19856 | 0.19856 | 0.19856 | 0.0 | 3.78 Other | | 0.01028 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 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: 116810 ave 116810 max 116810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116810 Ave neighs/atom = 58.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430270344113, Press = -1.55581189031195 Setting up Verlet run ... Unit style : metal Current step : 40000 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 40000 -10433.531 -10433.531 -10518.797 -10518.797 329.98931 329.98931 28276.639 28276.639 -416.68288 -416.68288 41000 -10432.625 -10432.625 -10517.47 -10517.47 328.36232 328.36232 28281.918 28281.918 -253.70757 -253.70757 Loop time of 5.23568 on 1 procs for 1000 steps with 2000 atoms Performance: 16.502 ns/day, 1.454 hours/ns, 190.997 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0291 | 5.0291 | 5.0291 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018545 | 0.018545 | 0.018545 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1779 | 0.1779 | 0.1779 | 0.0 | 3.40 Other | | 0.01009 | | | 0.19 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: 116992 ave 116992 max 116992 min Histogram: 1 0 0 ram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116726 Ave neighs/atom = 58.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.044117226267, Press = 0.760117559298583 Setting up Verlet run ... Unit style : metal Current step : 41000 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 41000 -10468.896 -10468.896 -10536.28 -10536.28 260.78364 260.78364 28193.775 28193.775 75.514289 75.514289 42000 -10472.409 -10472.409 -10537.879 -10537.879 253.37415 253.37415 28212.695 28212.695 -1495.9786 -1495.9786 Loop time of 5.43182 on 1 procs for 1000 steps with 2000 atoms Performance: 15.906 ns/day, 1.509 hours/ns, 184.100 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1697 | 5.1697 | 5.1697 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018047 | 0.018047 | 0.018047 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23409 | 0.23409 | 0.23409 | 0.0 | 4.31 Other | | 0.009942 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116762 ave 116762 max 116762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116762 Ave neighs/atom = 58.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.0541075629, Press = -0.488591129357429 Setting up Verlet run ... Unit style : metal Current step : 42000 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 42000 -10472.409 -10472.409 -10537.879 -10537.879 253.37415 253.37415 28212.695 28212.695 -1495.9786 -1495.9786 43000 -10475.93 -10475.93 -10538.84 -10538.84 243.46618 243.46618 28187.825 28187.825 -992.75769 -992.75769 Loop time of 5.58967 on 1 procs for 1000 steps with 2000 atoms Performance: 15.457 ns/day, 1.553 hours/ns, 178.901 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0998 | 5.0998 | 5.0998 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078257 | 0.078257 | 0.078257 | 0.0 | 1.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.36151 | 0.36151 | 0.36151 | 0.0 | 6.47 Other | | 0.05011 | | | 0.90 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950 ave 2950 max 2950 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: 116684 ave 116684 max 116684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116684 Ave neighs/atom = 58.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.023495546062, Press = -1.39936315472798 Setting up Verlet run ... Unit style : metal Current step : 43000 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 43000 -10475.93 -10475.93 -10538.84 -10538.84 243.46618 243.46618 28187.825 28187.825 -992.75769 -992.75769 44000 -10471.803 -10471.803 -10537.779 -10537.779 255.33192 255.33192 28176.96 28176.96 829.58825 829.5882of 5.30717 on 1 procs for 1000 steps with 2000 atoms Performance: 16.280 ns/day, 1.474 hours/ns, 188.424 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0115 | 5.0115 | 5.0115 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038366 | 0.038366 | 0.038366 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18717 | 0.18717 | 0.18717 | 0.0 | 3.53 Other | | 0.07012 | | | 1.32 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: 116934 ave 116934 max 116934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116934 Ave neighs/atom = 58.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437093273396, Press = 2.47533056594384 Setting up Verlet run ... Unit style : metal Current step : 44000 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 44000 -10433.706 -10433.706 -10518.389 -10518.389 327.7326 327.7326 28293.836 28293.836 -1220.3284 -1220.3284 45000 -10436.523 -10436.523 -10520.98 -10520.98 326.85884 326.85884 28257.451 28257.451 107.03774 107.03774 Loop time of 5.40105 on 1 procs for 1000 steps with 2000 atoms Performance: 15.997 ns/day, 1.500 hours/ns, 185.149 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 | 5.0938 | 5.0938 | 5.0938 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06866 | 0.06866 | 0.06866 | 0.0 | 1.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20826 | 0.20826 | 0.20826 | 0.0 | 3.86 Other | | 0.03027 | | | 0.56 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: 116936 ave 116936 max 116936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116936 Ave neighs/atom = 58.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39224954539, Press = -1.74702774874819 Setting up Verlet run ... Unit style : metal Current step : 45000 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 45000 -10436.523 -10436.523 -10520.98 -10520.98 326.85884 326.85884 28257.451 28257.451 107.03774 107.03774 46000 -10431 -10431 -10519.453 -10519.453 342.32064 342.32064 28266.431 28266.431 519.35172 519.35172 Loop time of 5.05455 on 1 procs for 1000 steps with 2000 atoms Performance: 17.094 ns/day, 1.404 hours/ns, 197.842 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7056 | 4.7056 | 4.7056 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078197 | 0.078197 | 0.078197 | 0.0 | 1.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1905 | 0.1905 | 0.1905 | 0.0 | 3.77 Other | | 0.0802 | | | 1.59 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: 116932 ave 116932 max 116932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116932 Ave neighs/atom = 58.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321053424594, Press = 1.80578939547771 Setting up Verlet run ... Unit style : metal Current step : 46000 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 46000 -10431 -10431 -10519.453 -10519.453 342.32064 342.32064 28266.431 28266.431 519.35172 519.35172 47000 -10436.925 -10436.925 -10522.322 -10522.322 330.49415 330.49415 28302.47 28302.47 -2433.9758 -2433.9758 Loop time of 4.78232 on 1 procs for 1000 steps with 2000 atoms Performance: 18.067 ns/day, 1.328 hours/ns, 209.103 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5172 | 4.5172 | 4.5172 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058155 | 0.058155 | 0.058155 | 0.0 | 1.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19692 | 0.19692 | 0.19692 | 0.0 | 4.12 Other | | 0.009977 | | | 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: 116988 ave 116988 max 116988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116988 Ave neighs/atom = 58.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.261832715697, Press = 1.34732281236896 Setting up Verlet run ... Unit style : metal Current step : 47000 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 47000 -10436.925 -10436.925 -10522.322 -10522.322 330.49415 330.49415 28302.47 28302.47 -2433.9758 -2433.9758 48000 -10434.007 -10434.007 -10519.423 -10519.423 330.56626 330.56626 28276.741 28276.741 -305.67761 -305.67761 Loop time of 4.8509 on 1 procs for 1000 steps with 2000 atoms Performance: 17.811 ns/day, 1.347 hours/ns, 206.147 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 | 4.5619 | 4.5619 | 4.5619 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098431 | 0.098431 | 0.098431 | 0.0 | 2.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16039 | 0.16039 | 0.16039 | 0.0 | 3.31 Other | | 0.03015 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 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: 116894 ave 116894 max 116894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116894 Ave neighs/atom = 58.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.236850274418, Press = 0.430687472041057 Setting up Verlet run ... Unit style : metal Current step : 48000 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 48000 -10434.007 -10434.007 -10519.423 -10519.423 330.56626 330.56626 28276.741 28276.741 -305.67761 -305.67761 49000 -10428.268 -10428.268 -10516.048 -10516.048 339.7207 339.7207 28280.26 28280.26 175.54156 175.54156 Loop time of 4.85997 on 1 procs for 1000 steps with 2000 atoms Performance: 17.778 ns/day, 1.350 hours/ns, 205.762 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6206 | 4.6206 | 4.6206 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038384 | 0.038384 | 0.038384 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1908 | 0.1908 | 0.1908 | 0.0 | 3.93 Other | | 0.01018 | | | 0.21 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: 116952 ave 116952 max 116952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116952 Ave neighs/atom = 58.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.270855907369, Press = -0.299086526458884 Setting up Verlet run ... Unit style : metal Current step : 49000 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 49000 -10428.268 -10428.268 -10516.048 -10516.048 339.7207 339.7207 28280.26 28280.26 175.54156 175.54156 50000 -10433.867 -10433.867 -10515.747 -10515.747 316.88283 316.88283 28196.839 28196.839 4811.5196 4811.5196 Loop time of 4.8479 on 1 procs for 1000 steps with 2000 atoms Performance: 17.822 ns/day, 1.347 hours/ns, 206.275 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6085 | 4.6085 | 4.6085 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17069 | 0.17069 | 0.17069 | 0.0 | 3.52 Other | | 0.0502 | | | 1.04 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: 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 = 333.314987864725, Press = 1.9949233218214 Setting up Verlet run ... Unit style : metal Current step : 50000 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 50000 -10433.867 -10433.867 -10515.747 -10515.747 316.88283 316.88283 28196.839 28196.839 4811.5196 4811.5196 51000 -10433.3 -10433.3 -10521.582 -10521.582 341.6592 341.6592 28271.699 28271.699 -239.59591 -239.59591 Loop time of 4.6752 on 1 procs for 1000 steps with 2000 atoms Performance: 18.481 ns/day, 1.299 hours/ns, 213.895 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3622 | 4.3622 | 4.3622 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052222 | 0.052222 | 0.052222 | 0.0 | 1.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23092 | 0.23092 | 0.23092 | 0.0 | 4.94 Other | | 0.02986 | | | 0.64 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: 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 = 333.355392729716, Press = 1.52514205578057 Setting up Verlet run ... Unit style : metal Current step : 51000 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 51000 -10433.3 -10433.3 -10521.582 -10521.582 341.6592 341.6592 28271.699 28271.699 -239.59591 -239.59591 52000 -10432.744 -10432.744 -10518.717 -10518.717 332.72274 332.72274 28269.694 28269.694 133.34581 133.34581 Loop time of 4.91102 on 1 procs for 1000 steps with 2000 atoms Performance: 17.593 ns/day, 1.364 hours/ns, 203.624 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6919 | 4.6919 | 4.6919 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 0.78 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17091 | 0.17091 | 0.17091 | 0.0 | 3.48 Other | | 0.01007 | | | 0.21 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: 116952 ave 116952 max 116952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116952 Ave neighs/atom = 58.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.346594484558, Press = 0.385200438447909 Setting up Verlet run ... Unit style : metal Current step : 52000 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 52000 -10432.744 -10432.744 -10518.717 -10518.717 332.72274 332.72274 28269.694 28269.694 133.34581 133.34581 53000 -10430.081 -10430.081 -10517.766 -10517.766 339.35335 339.35335 28288.146 28288.146 -833.01333 -833.01333 Loop time of 5.15991 on 1 procs for 1000 steps with 2000 atoms Performance: 16.744 ns/day, 1.433 hours/ns, 193.802 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8206 | 4.8206 | 4.8206 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038361 | 0.038361 | 0.038361 | 0.0 | 0.74 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29076 | 0.29076 | 0.29076 | 0.0 | 5.64 Other | | 0.01018 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116934 ave 116934 max 116934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116934 Ave neighs/atom = 58.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.366144343683, Press = 1.81849723500621 Setting up Verlet run ... Unit style : metal Current step : 53000 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 53000 -10430.081 -10430.081 -10517.766 -10517.766 339.35335 339.35335 28288.146 28288.146 -833.01333 -833.01333 54000 -10434.687 -10434.687 -10521.052 -10521.052 334.24035 334.24035 28259.712 28259.712 -40.162613 -40.162613 Loop time of 5.20788 on 1 procs for 1000 steps with 2000 atoms Performance: 16.590 ns/day, 1.447 hours/ns, 192.017 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8478 | 4.8478 | 4.8478 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058446 | 0.058446 | 0.058446 | 0.0 | 1.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27143 | 0.27143 | 0.27143 | 0.0 | 5.21 Other | | 0.03017 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 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: 116966 ave 116966 max 116966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116966 Ave neighs/atom = 58.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381392057761, Press = -1.14139839518102 Setting up Verlet run ... Unit style : metal Current step : 54000 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 54000 -10434.687 -10434.687 -10521.052 -10521.052 334.24035 334.24035 28259.712 28259.712 -40.162613 -40.162613 55000 -10432.378 -10432.378 -10519.906 -10519.906 338.74137 338.74137 28251.461 28251.461 1017.5145 1017.5145 Loop time of 4.89317 on 1 procs for 1000 steps with 2000 atoms Performance: 17.657 ns/day, 1.359 hours/ns, 204.366 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6726 | 4.6726 | 4.6726 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058713 | 0.058713 | 0.058713 | 0.0 | 1.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 3.10 Other | | 0.01024 | | | 0.21 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: 116892 ave 116892 max 116892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116892 Ave neighs/atom = 58.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369210673084, Press = 0.848566606191097 Setting up Verlet run ... Unit style : metal Current step : 55000 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 55000 -10432.378 -10432.378 -10519.906 -10519.906 338.74137 338.74137 28251.461 28251.461 1017.5145 1017.5145 56000 -10436.195 -10436.195 -10520.984 -10520.984 328.14191 328.14191 28287.517 28287.517 -1377.5793 -1377.5793 Loop time of 4.18183 on 1 procs for 1000 steps with 2000 atoms Performance: 20.661 ns/day, 1.162 hours/ns, 239.130 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9232 | 3.9232 | 3.9232 | 0.0 | 93.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038349 | 0.038349 | 0.038349 | 0.0 | 0.92 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18999 | 0.18999 | 0.18999 | 0.0 | 4.54 Other | | 0.03027 | | | 0.72 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: 116946 ave 116946 max 116946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116946 Ave neighs/atom = 58.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.307736708606, Press = 0.390508157408267 Setting up Verlet run ... Unit style : metal Current step : 56000 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 56000 -10436.195 -10436.195 -10520.984 -10520.984 328.14191 328.14191 28287.517 28287.517 -1377.5793 -1377.5793 57000 -10431.32 -10431.32 -10515.799 -10515.799 326.94133 326.94133 28305.448 28305.448 -1618.3295 -1618.3295 Loop time of 5.19194 on 1 procs for 1000 steps with 2000 atoms Performance: 16.641 ns/day, 1.442 hours/ns, 192.606 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7669 | 4.7669 | 4.7669 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058296 | 0.058296 | 0.058296 | 0.0 | 1.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31646 | 0.31646 | 0.31646 | 0.0 | 6.10 Other | | 0.05023 | | | 0.97 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 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: 116866 ave 116866 max 116866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116866 Ave neighs/atom = 58.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280296662677, Press = 0.321665975169572 Setting up Verlet run ... Unit style : metal Current step : 57000 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 57000 -10431.32 -10431.32 -10515.799 -10515.799 326.94133 326.94133 28305.448 28305.448 -1618.3295 -1618.3295 58000 -10428.591 -10428.591 -10517.602 -10517.602 344.48197 344.48197 28261.6 28261.6 577.05236 577.05236 Loop time of 4.60053 on 1 procs for 1000 steps with 2000 atoms Performance: 18.780 ns/day, 1.278 hours/ns, 217.366 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3178 | 4.3178 | 4.3178 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018209 | 0.018209 | 0.018209 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24464 | 0.24464 | 0.24464 | 0.0 | 5.32 Other | | 0.01987 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 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: 116938 ave 116938 max 116938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116938 Ave neighs/atom = 58.469 Neighbor list builds = 0 Dangerous builds = 0 28273.8349729784 LAMMPS calculation completed