LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.03446 5.03446 5.03446 Created orthogonal box = (0 0 0) to (50.3446 50.3446 50.3446) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00175381 secs Initial system volume: 127602.437759586 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 = 18.9421 ghost atom cutoff = 18.9421 binsize = 9.47105, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18.9421 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) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3401.8511 -3401.8511 -3487.934 -3487.934 333.15 333.15 127602.44 127602.44 720.57107 720.57107 1000 -3299.0796 -3299.0796 -3391.0441 -3391.0441 355.91229 355.91229 130875.18 130875.18 272.042 272.042 Loop time of 62.9791 on 1 procs for 1000 steps with 2000 atoms Performance: 1.372 ns/day, 17.494 hours/ns, 15.878 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.253 | 62.253 | 62.253 | 0.0 | 98.85 Neigh | 0.27904 | 0.27904 | 0.27904 | 0.0 | 0.44 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.18 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.29754 | 0.29754 | 0.29754 | 0.0 | 0.47 Other | | 0.0356 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 865940 ave 865940 max 865940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 865940 Ave neighs/atom = 432.97 Neighbor list builds = 5 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) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3299.0796 -3299.0796 -3391.0441 -3391.0441 355.91229 355.91229 130875.18 130875.18 272.042 272.042 2000 -3307.6845 -3307.6845 -3393.0674 -3393.0674 330.44095 330.44095 130936.71 130936.71 132.36283 132.36283 Loop time of 56.4476 on 1 procs for 1000 steps with 2000 atoms Performance: 1.531 ns/day, 15.680 hours/ns, 17.716 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.781 | 55.781 | 55.781 | 0.0 | 98.82 Neigh | 0.2943 | 0.2943 | 0.2943 | 0.0 | 0.52 Comm | 0.17068 | 0.17068 | 0.17068 | 0.0 | 0.30 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.15586 | 0.15586 | 0.15586 | 0.0 | 0.28 Other | | 0.04547 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 863534 ave 863534 max 863534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 863534 Ave neighs/atom = 431.767 Neighbor list builds = 5 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) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3307.6845 -3307.6845 -3393.0674 -3393.0674 330.44095 330.44095 130936.71 130936.71 132.36283 132.36283 3000 -3311.0955 -3311.0955 -3398.7343 -3398.7343 339.17126 339.17126 130954.52 130954.52 32.57736 32.57736 Loop time of 46.9089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.842 ns/day, 13.030 hours/ns, 21.318 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.364 | 46.364 | 46.364 | 0.0 | 98.84 Neigh | 0.2254 | 0.2254 | 0.2254 | 0.0 | 0.48 Comm | 0.074067 | 0.074067 | 0.074067 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.20877 | 0.20877 | 0.20877 | 0.0 | 0.45 Other | | 0.03629 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 866074 ave 866074 max 866074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866074 Ave neighs/atom = 433.037 Neighbor list builds = 5 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) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3311.0955 -3311.0955 -3398.7343 -3398.7343 339.17126 339.17126 130954.52 130954.52 32.57736 32.57736 4000 -3316.4381 -3316.4381 -3402.4989 -3402.4989 333.06402 333.06402 130949.61 130949.61 -40.966747 -40.966747 Loop time of 46.2867 on 1 procs for 1000 steps with 2000 atoms Performance: 1.867 ns/day, 12.857 hours/ns, 21.604 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.85 | 45.85 | 45.85 | 0.0 | 99.06 Neigh | 0.1706 | 0.1706 | 0.1706 | 0.0 | 0.37 Comm | 0.086055 | 0.086055 | 0.086055 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14429 | 0.14429 | 0.14429 | 0.0 | 0.31 Other | | 0.03566 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 865480 ave 865480 max 865480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 865480 Ave neighs/atom = 432.74 Neighbor list builds = 5 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) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3316.4381 -3316.4381 -3402.4989 -3402.4989 333.06402 333.06402 130949.61 130949.61 -40.966747 -40.966747 5000 -3315.2282 -3315.2282 -3400.5165 -3400.5165 330.07434 330.07434 131288.62 131288.62 -253.3118 -253.3118 Loop time of 43.8883 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.191 hours/ns, 22.785 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.385 | 43.385 | 43.385 | 0.0 | 98.85 Neigh | 0.23644 | 0.23644 | 0.23644 | 0.0 | 0.54 Comm | 0.074468 | 0.074468 | 0.074468 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16102 | 0.16102 | 0.16102 | 0.0 | 0.37 Other | | 0.03105 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 866776 ave 866776 max 866776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866776 Ave neighs/atom = 433.388 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 329.0231904596, Press = -12.0440996709741 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3315.2282 -3315.2282 -3400.5165 -3400.5165 330.07434 330.07434 131288.62 131288.62 -253.3118 -253.3118 6000 -3314.1986 -3314.1986 -3398.6386 -3398.6386 326.79163 326.79163 131477.98 131477.98 -349.66356 -349.66356 Loop time of 43.9313 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.203 hours/ns, 22.763 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.402 | 43.402 | 43.402 | 0.0 | 98.80 Neigh | 0.24568 | 0.24568 | 0.24568 | 0.0 | 0.56 Comm | 0.098916 | 0.098916 | 0.098916 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16695 | 0.16695 | 0.16695 | 0.0 | 0.38 Other | | 0.0176 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 867712 ave 867712 max 867712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867712 Ave neighs/atom = 433.856 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 332.59524033585, Press = -8.89275642636725 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3314.1986 -3314.1986 -3398.6386 -3398.6386 326.79163 326.79163 131477.98 131477.98 -349.66356 -349.66356 7000 -3310.9019 -3310.9019 -3398.1436 -3398.1436 337.63423 337.63423 131392.6 131392.6 -260.03262 -260.03262 Loop time of 47.3896 on 1 procs for 1000 steps with 2000 atoms Performance: 1.823 ns/day, 13.164 hours/ns, 21.102 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.82 | 46.82 | 46.82 | 0.0 | 98.80 Neigh | 0.24678 | 0.24678 | 0.24678 | 0.0 | 0.52 Comm | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1827 | 0.1827 | 0.1827 | 0.0 | 0.39 Other | | 0.01804 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 860786 ave 860786 max 860786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 860786 Ave neighs/atom = 430.393 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 334.03024356958, Press = -8.91172887956007 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3310.9019 -3310.9019 -3398.1436 -3398.1436 337.63423 337.63423 131392.6 131392.6 -260.03262 -260.03262 8000 -3312.8962 -3312.8962 -3398.2988 -3398.2988 330.51712 330.51712 130916.25 130916.25 45.125479 45.125479 Loop time of 52.3794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.650 ns/day, 14.550 hours/ns, 19.091 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.697 | 51.697 | 51.697 | 0.0 | 98.70 Neigh | 0.30731 | 0.30731 | 0.30731 | 0.0 | 0.59 Comm | 0.092108 | 0.092108 | 0.092108 | 0.0 | 0.18 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23307 | 0.23307 | 0.23307 | 0.0 | 0.44 Other | | 0.04988 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 863992 ave 863992 max 863992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 863992 Ave neighs/atom = 431.996 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.04398649394, Press = -2.85051640944707 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3312.8962 -3312.8962 -3398.2988 -3398.2988 330.51712 330.51712 130916.25 130916.25 45.125479 45.125479 9000 -3313.6071 -3313.6071 -3399.6055 -3399.6055 332.82247 332.82247 130799.51 130799.51 104.56873 104.56873 Loop time of 47.5215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.818 ns/day, 13.200 hours/ns, 21.043 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.894 | 46.894 | 46.894 | 0.0 | 98.68 Neigh | 0.26399 | 0.26399 | 0.26399 | 0.0 | 0.56 Comm | 0.099905 | 0.099905 | 0.099905 | 0.0 | 0.21 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.22713 | 0.22713 | 0.22713 | 0.0 | 0.48 Other | | 0.0359 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 862870 ave 862870 max 862870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 862870 Ave neighs/atom = 431.435 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.125657502955, Press = -1.63860629501052 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3313.6071 -3313.6071 -3399.6055 -3399.6055 332.82247 332.82247 130799.51 130799.51 104.56873 104.56873 10000 -3316.1804 -3316.1804 -3402.2644 -3402.2644 333.15409 333.15409 130864.59 130864.59 5.0921404 5.0921404 Loop time of 46.729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.980 hours/ns, 21.400 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.254 | 46.254 | 46.254 | 0.0 | 98.98 Neigh | 0.20693 | 0.20693 | 0.20693 | 0.0 | 0.44 Comm | 0.11831 | 0.11831 | 0.11831 | 0.0 | 0.25 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.12957 | 0.12957 | 0.12957 | 0.0 | 0.28 Other | | 0.02001 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 865752 ave 865752 max 865752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 865752 Ave neighs/atom = 432.876 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.2881132053, Press = -0.34351650637443 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3316.1804 -3316.1804 -3402.2644 -3402.2644 333.15409 333.15409 130864.59 130864.59 5.0921404 5.0921404 11000 -3312.6484 -3312.6484 -3399.116 -3399.116 334.63844 334.63844 131271.34 131271.34 -196.36188 -196.36188 Loop time of 49.1754 on 1 procs for 1000 steps with 2000 atoms Performance: 1.757 ns/day, 13.660 hours/ns, 20.335 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.595 | 48.595 | 48.595 | 0.0 | 98.82 Neigh | 0.17826 | 0.17826 | 0.17826 | 0.0 | 0.36 Comm | 0.11271 | 0.11271 | 0.11271 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.27209 | 0.27209 | 0.27209 | 0.0 | 0.55 Other | | 0.01772 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 867690 ave 867690 max 867690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867690 Ave neighs/atom = 433.845 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.024405258115, Press = 0.272516847211862 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3312.6484 -3312.6484 -3399.116 -3399.116 334.63844 334.63844 131271.34 131271.34 -196.36188 -196.36188 12000 -3313.8813 -3313.8813 -3399.5382 -3399.5382 331.50099 331.50099 131430.58 131430.58 -330.31864 -330.31864 Loop time of 48.8967 on 1 procs for 1000 steps with 2000 atoms Performance: 1.767 ns/day, 13.582 hours/ns, 20.451 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.228 | 48.228 | 48.228 | 0.0 | 98.63 Neigh | 0.32142 | 0.32142 | 0.32142 | 0.0 | 0.66 Comm | 0.096251 | 0.096251 | 0.096251 | 0.0 | 0.20 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22022 | 0.22022 | 0.224754 | 0.0 | 0.48 Other | | 0.01797 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 866342 ave 866342 max 866342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866342 Ave neighs/atom = 433.171 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.29301853219, Press = 0.852531983752098 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3324.1929 -3324.1929 -3405.0901 -3405.0901 313.08052 313.08052 130811.69 130811.69 -49.706027 -49.706027 13000 -3326.8709 -3326.8709 -3405.8208 -3405.8208 305.54438 305.54438 130941.56 130941.56 -172.60756 -172.60756 Loop time of 50.934 on 1 procs for 1000 steps with 2000 atoms Performance: 1.696 ns/day, 14.148 hours/ns, 19.633 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.394 | 50.394 | 50.394 | 0.0 | 98.94 Neigh | 0.17358 | 0.17358 | 0.17358 | 0.0 | 0.34 Comm | 0.13007 | 0.13007 | 0.13007 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21837 | 0.21837 | 0.21837 | 0.0 | 0.43 Other | | 0.01789 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 866948 ave 866948 max 866948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866948 Ave neighs/atom = 433.474 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.303062507448, Press = -0.895315145683746 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3326.8709 -3326.8709 -3405.8208 -3405.8208 305.54438 305.54438 130941.56 130941.56 -172.60756 -172.60756 14000 -3323.8732 -3323.8732 -3405.5668 -3405.5668 316.16259 316.16259 130505.76 130505.76 166.34043 166.34043 Loop time of 38.2293 on 1 procs for 1000 steps with 2000 atoms Performance: 2.260 ns/day, 10.619 hours/ns, 26.158 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.763 | 37.763 | 37.763 | 0.0 | 98.78 Neigh | 0.17434 | 0.17434 | 0.17434 | 0.0 | 0.46 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.39 Other | | 0.03097 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 865390 ave 865390 max 865390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 865390 Ave neighs/atom = 432.695 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.419969315339, Press = -1.9631769266841 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3323.8732 -3323.8732 -3405.5668 -3405.5668 316.16259 316.16259 130505.76 130505.76 166.34043 166.34043 15000 -3324.7404 -3324.7404 -3403.2692 -3403.2692 303.91452 303.91452 130203.2 130203.2 391.10954 391.10954 Loop time of 39.055 on 1 procs for 1000 steps with 2000 atoms Performance: 2.212 ns/day, 10.849 hours/ns, 25.605 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.551 | 38.551 | 38.551 | 0.0 | 98.71 Neigh | 0.22635 | 0.22635 | 0.22635 | 0.0 | 0.58 Comm | 0.088399 | 0.088399 | 0.088399 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17053 | 0.17053 | 0.17053 | 0.0 | 0.44 Other | | 0.01821 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 869632 ave 869632 max 869632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869632 Ave neighs/atom = 434.816 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.392999599774, Press = 0.519847448786372 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3324.7404 -3324.7404 -3403.2692 -3403.2692 303.91452 303.91452 130203.2 130203.2 391.10954 391.10954 16000 -3324.2301 -3324.2301 -3404.1238 -3404.1238 309.19696 309.19696 130749.33 130749.33 0.88338621 0.88338621 Loop time of 32.6716 on 1 procs for 1000 steps with 2000 atoms Performance: 2.645 ns/day, 9.075 hours/ns, 30.608 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.276 | 32.276 | 32.276 | 0.0 | 98.79 Neigh | 0.16492 | 0.16492 | 0.16492 | 0.0 | 0.50 Comm | 0.07809 | 0.07809 | 0.07809 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.13389 | 0.13389 | 0.13389 | 0.0 | 0.41 Other | | 0.01813 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 866214 ave 866214 max 866214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866214 Ave neighs/atom = 433.107 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.307050064588, Press = 0.872264926594835 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3324.2301 -3324.2301 -3404.1238 -3404.1238 309.19696 309.19696 130749.33 130749.33 0.88338621 0.88338621 17000 -3322.4944 -3322.4944 -3404.4726 -3404.4726 317.2642 317.2642 130916.5 130916.5 -105.18351 -105.18351 Loop time of 32.2285 on 1 procs for 1000 steps with 2000 atoms Performance: 2.681 ns/day, 8.952 hours/ns, 31.028 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.826 |183 | 32.183 | 32.183 | 0.0 | 99.01 Neigh | 0.095049 | 0.095049 | 0.095049 | 0.0 | 0.29 Comm | 0.072278 | 0.072278 | 0.072278 | 0.0 | 0.22 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13623 | 0.13623 | 0.13623 | 0.0 | 0.42 Other | | 0.01757 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 869944 ave 869944 max 869944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869944 Ave neighs/atom = 434.972 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.925181982812, Press = -0.332527614700861 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3355.9205 -3355.9205 -3421.5677 -3421.5677 254.06157 254.06157 129964.37 129964.37 95.555165 95.555165 18000 -3360.1378 -3360.1378 -3423.2032 -3423.2032 244.06969 244.06969 130117.99 130117.99 -50.401879 -50.401879 Loop time of 38.9406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.219 ns/day, 10.817 hours/ns, 25.680 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.454 | 38.454 | 38.454 | 0.0 | 98.75 Neigh | 0.17665 | 0.17665 | 0.17665 | 0.0 | 0.45 Comm | 0.1005 | 0.1005 | 0.1005 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17832 | 0.17832 | 0.17832 | 0.0 | 0.46 Other | | 0.03116 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 870520 ave 870520 max 870520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870520 Ave neighs/atom = 435.26 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.804811562301, Press = -0.068295680765579 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3360.1378 -3360.1378 -3423.2032 -3423.2032 244.06969 244.06969 130117.99 130117.99 -50.401879 -50.401879 19000 -3357.169 -3357.169 -3423.8375 -3423.8375 258.01385 258.01385 130061.43 130061.43 5.226997 5.226997 Loop time of 30.9166 on 1 procs for 1000 steps with 2000 atoms Performance: 2.795 ns/day, 8.588 hours/ns, 32.345 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.603 | 30.603 | 30.603 | 0.0 | 98.98 Neigh | 0.098494 | 0.098494 | 0.098494 | 0.0 | 0.32 Comm | 0.073571 | 0.073571 | 0.073571 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12401 | 0.12401 | 0.12401 | 0.0 | 0.40 Other | | 0.01793 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 868458 ave 868458 max 868458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868458 Ave neighs/atom = 434.229 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.834238493467, Press = -0.0881305712549139 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3357.169 -3357.169 -3423.8375 -3423.8375 258.01385 258.01385 130061.43 130061.43 5.226997 5.226997 20000 -3356.9463 -3356.9463 -3421.5832 -3421.5832 250.15148 250.15148 130070.93 130070.93 20.382474 20.382474 Loop time of 30.9649 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.601 hours/ns, 32.295 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.619 | 30.619 | 30.619 | 0.0 | 98.88 Neigh | 0.12971 | 0.12971 | 0.12971 | 0.0 | 0.42 Comm | 0.073852 | 0.073852 | 0.073852 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12418 | 0.12418 | 0.12418 | 0.0 | 0.40 Other | | 0.01785 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 869454 ave 869454 max 869454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869454 Ave neighs/atom = 434.727 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.893517368207, Press = -0.0244188819219738 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3356.9463 -3356.9463 -3421.5832 -3421.5832 250.15148 250.15148 130070.93 130070.93 20.382474 20.382474 21000 -3356.4691 -3356.4691 -3422.3469 -3422.3469 254.95385 254.95385 130205.46 130205.46 -73.151257 -73.151257 Loop time of 30.5583 on 1 procs for 1000 steps with 2000 atoms Performance: 2.827 ns/day, 8.488 hours/ns, 32.724 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.243 | 30.243 | 30.243 | 0.0 | 98.97 Neigh | 0.10241 | 0.10241 | 0.10241 | 0.0 | 0.34 Comm | 0.072886 | 0.072886 | 0.072886 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.40 Other | | 0.0175 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 867416 ave 867416 max 867416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867416 Ave neighs/atom = 433.708 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.010193252446, Press = -0.382449879956058 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3356.4691 -3356.4691 -3422.3469 -3422.3469 254.95385 254.95385 130205.46 130205.46 -73.151257 -73.151257 22000 -3353.3862 -3353.3862 -3419.1905 -3419.1905 254.6694 254.6694 130260.37 130260.37 -49.248622 -49.248622 Loop time of 30.9342 on 1 procs for 1000 steps with 2000 atoms Performance: 2.793 ns/day, 8.593 hours/ns, 32.327 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.595 | 30.595 | 30.595 | 0.0 | 98.90 Neigh | 0.12497 | 0.12497 | 0.12497 | 0.0 | 0.40 Comm | 0.073201 | 0.073201 | 0.073201 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12303 | 0.12303 | 0.12303 | 0.0 | 0.40 Other | | 0.01783 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 870654 ave 870654 max 870654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870654 Ave neighs/atom = 435.327 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.913280593885, Press = 0.120879858594048 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3353.3862 -3353.3862 -3419.1905 -3419.1905 254.6694 254.6694 130260.37 130260.37 -49.248622 -49.248622 23000 -3355.6681 -3355.6681 -3421.0082 -3421.0082 252.8731 252.8731 129873.71 129873.71 179.53291 179.53291 Loop time of 30.7634 on 1 procs for 1000 steps with 2000 atoms Performance: 2.809 ns/day, 8.545 hours/ns, 32.506 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.413 | 30.413 | 30.413 | 0.0 | 98.86 Neigh | 0.13735 | 0.13735 | 0.13735 | 0.0 | 0.45 Comm | 0.073263 | 0.073263 | 0.073263 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12238 | 0.12238 | 0.12238 | 0.0 | 0.40 Other | | 0.01767 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 867190 ave 867190 max 867190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867190 Ave neighs/atom = 433.595 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.978996156818, Press = -0.277510675202835 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3355.6681 -3355.6681 -3421.0082 -3421.0082 252.8731 252.8731 129873.71 129873.71 179.53291 179.53291 24000 -3355.5411 -3355.5411 -3422.0884 -3422.0884 257.54464 257.54464 130557.28 130557.28 -311.71547 -311.71547 Loop time of 31.2956 on 1 procs for 1000 steps with 2000 atoms Performance: 2.761 ns/day, 8.693 hours/ns, 31.953 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.945 | 30.945 | 30.945 | 0.0 | 98.88 Neigh | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.43 Comm | 0.074696 | 0.074696 | 0.074696 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12507 | 0.12507 | 0.12507 | 0.0 | 0.40 Other | | 0.01796 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 866774 ave 866774 max 866774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866774 Ave neighs/atom = 433.387 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.999281754025, Press = -0.296579738666452 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3355.5411 -3355.5411 -3422.0884 -3422.0884 257.54464 257.54464 130557.28 130557.28 -311.71547 -311.71547 25000 -3356.6315 -3356.6315 -3424.4209 -3424.4209 262.35187 262.35187 129711.45 129711.45 249.72021 249.72021 Loop time of 31.2059 on 1 procs for 1000 steps with 2000 atoms Performance: 2.769 ns/day, 8.668 hours/ns, 32.045 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.849 | 30.849 | 30.849 | 0.0 | 98.86 Neigh | 0.14128 | 0.14128 | 0.14128 | 0.0 | 0.45 Comm | 0.074141 | 0.074141 | 0.074141 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12399 | 0.12399 | 0.12399 | 0.0 | 0.40 Other | | 0.01782 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 872688 ave 872688 max 872688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872688 Ave neighs/atom = 436.344 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.956183629111, Press = 0.24164021534295 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3356.6315 -3356.6315 -3424.4209 -3424.4209 262.35187 262.35187 129711.45 129711.45 249.72021 249.72021 26000 -3355.0157 -3355.0157 -3421.723 -3421.723 258.16382 258.16382 130217.31 130217.31 -64.020293 -64.020293 Loop time of 31.4376 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.809 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.077 | 31.077 | 31.077 | 0.0 | 98.85 Neigh | 0.14116 | 0.14116 | 0.14116 | 0.0 | 0.45 Comm | 0.075056 | 0.075056 | 0.075056 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12631 | 0.12631 | 0.12631 | 0.0 | 0.40 Other | | 0.01788 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 867190 ave 867190 max 867190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867190 Ave neighs/atom = 433.595 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.992706577703, Press = -0.450576743835223 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3355.0157 -3355.0157 -3421.723 -3421.723 258.16382 258.16382 130217.31 130217.31 -64.020293 -64.020293 27000 -3355.9935 -3355.9935 -3421.7432 -3421.7432 254.45777 254.45777 130092.88 130092.88 6.7426037 6.7426037 Loop time of 30.9729 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.604 hours/ns, 32.286 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.613 | 30.613 | 30.613 | 0.0 | 98.84 Neigh | 0.14603 | 0.14603 | 0.14603 | 0.0 | 0.47 Comm | 0.073248 | 0.073248 | 0.073248 | 0.0 | 0.24 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.12298 | 0.12298 | 0.12298 | 0.0 | 0.40 Other | | 0.01776 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 869096 ave 869096 max 869096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869096 Ave neighs/atom = 434.548 Neighbor list builds = 4 Dangerous builds = 0 130136.046830869 LAMMPS calculation completed