LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.2906 4.2906 4.2906 Created orthogonal box = (0 0 0) to (42.906 42.906 42.906) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00030303 secs Initial system volume: 78986.7124724339 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.57778 ghost atom cutoff = 7.57778 binsize = 3.78889, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.57778 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2142.2527 -2142.2527 -2218.0001 -2218.0001 293.15 293.15 78986.712 78986.712 1024.3124 1024.3124 1000 -2077.6257 -2077.6257 -2152.0066 -2152.0066 287.86149 287.86149 83614.187 83614.187 -231.76438 -231.76438 Loop time of 5.59061 on 1 procs for 1000 steps with 2000 atoms Performance: 15.454 ns/day, 1.553 hours/ns, 178.871 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2325 | 5.2325 | 5.2325 | 0.0 | 93.59 Neigh | 0.047108 | 0.047108 | 0.047108 | 0.0 | 0.84 Comm | 0.039385 | 0.039385 | 0.039385 | 0.0 | 0.70 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.22204 | 0.22204 | 0.22204 | 0.0 | 3.97 Other | | 0.04955 | | | 0.89 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: 97334 ave 97334 max 97334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97334 Ave neighs/atom = 48.667 Neighbor list builds = 13 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2077.6257 -2077.6257 -2152.0066 -2152.0066 287.86149 287.86149 83614.187 83614.187 -231.76438 -231.76438 2000 -2075.2228 -2075.2228 -2151.879 -2151.879 296.66737 296.66737 83538.239 83538.239 -135.15525 -135.15525 Loop time of 5.44986 on 1 procs for 1000 steps with 2000 atoms Performance: 15.854 ns/day, 1.514 hours/ns, 183.491 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8642 | 4.8642 | 4.8642 | 0.0 | 89.25 Neigh | 0.16894 | 0.16894 | 0.16894 | 0.0 | 3.10 Comm | 0.059548 | 0.059548 | 0.059548 | 0.0 | 1.09 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.29734 | 0.29734 | 0.29734 | 0.0 | 5.46 Other | | 0.05978 | | | 1.10 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: 97902 ave 97902 max 97902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97902 Ave neighs/atom = 48.951 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2085.2764 -2085.2764 -2155.7138 -2155.7138 272.60005 272.60005 83378.553 83378.553 -118.11884 -118.11884 3000 -2087.9086 -2087.9086 -2157.6197 -2157.6197 269.78915 269.78915 83197.442 83197.442 6.1492667 6.1492667 Loop time of 6.42159 on 1 procs for 1000 steps with 2000 atoms Performance: 13.455 ns/day, 1.784 hours/ns, 155.725 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 | 5.9429 | 5.9429 | 5.9429 | 0.0 | 92.55 Neigh | 0.14403 | 0.14403 | 0.14403 | 0.0 | 2.24 Comm | 0.040199 | 0.040199 | 0.040199 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24428 | 0.24428 | 0.24428 | 0.0 | 3.80 Other | | 0.05011 | | | 0.78 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: 98388 ave 98388 max 98388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98388 Ave neighs/atom = 49.194 Neighbor list builds = 12 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2087.9086 -2087.9086 -2157.6197 -2157.6197 269.78915 269.78915 83197.442 83197.442 6.1492667 6.1492667 4000 -2088.0517 -2088.0517 -2157.9203 -2157.9203 270.39875 270.39875 83176.301 83176.301 22.86152 22.86152 Loop time of 6.42055 on 1 procs for 1000 steps with 2000 atoms Performance: 13.457 ns/day, 1.783 hours/ns, 155.750 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 | 5.8639 | 5.8639 | 5.8639 | 0.0 | 91.33 Neigh | 0.16379 | 0.16379 | 0.16379 | 0.0 | 2.55 Comm | 0.099919 | 0.099919 | 0.099919 | 0.0 | 1.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26296 | 0.26296 | 0.26296 | 0.0 | 4.10 Other | | 0.02998 | | | 0.47 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: 99222 ave 99222 max 99222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99222 Ave neighs/atom = 49.611 Neighbor list builds = 12 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2088.0517 -2088.0517 -2157.9203 -2157.9203 270.39875 270.39875 83176.301 83176.301 22.86152 22.86152 5000 -2083.2312 -2083.2312 -2156.8943 -2156.8943 285.08374 285.08374 83180.037 83180.037 120.78094 120.78094 Loop time of 6.48715 on 1 procs for 1000 steps with 2000 atoms Performance: 13.319 ns/day, 1.802 hours/ns, 154.151 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9662 | 5.9662 | 5.9662 | 0.0 | 91.70 Neigh | 0.14694 | 0.14694 | 0.14694 | 0.0 | 2.26 Comm | 0.08006 | 0.08006 | 0.08006 | 0.0 | 1.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.28347 | 0.28347 | 0.28347 | 0.0 | 4.36 Other | | 0.02976 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2937 ave 2937 max 2937 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: 98224 ave 98224 max 98224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98224 Ave neighs/atom = 49.112 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 294.798708229021, Press = -70.4592220222103 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2073.3058 -2073.3058 -2150.0927 -2150.0927 297.17346 297.17346 83279.781 83279.781 237.31067 237.31067 6000 -2075.178 -2075.178 -2152.6408 -2152.6408 299.78912 299.78912 83674.778 83674.778 -263.94083 -263.94083 Loop time of 6.4516 on 1 procs for 1000 steps with 2000 atoms Performance: 13.392 ns/day, 1.792 hours/ns, 155.000 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 | 5.9075 | 5.9075 | 5.9075 | 0.0 | 91.57 Neigh | 0.084303 | 0.084303 | 0.084303 | 0.0 | 1.31 Comm | 0.079967 | 0.079967 | 0.079967 | 0.0 | 1.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32961 | 0.32961 | 0.32961 | 0.0 | 5.11 Other | | 0.05018 | | | 0.78 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: 98050 ave 98050 max 98050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98050 Ave neighs/atom = 49.025 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.359253677436, Press = 21.6075273624174 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2075.178 -2075.178 -2152.6408 -2152.6408 299.78912 299.78912 83674.778 83674.778 -263.94083 -263.94083 7000 -2074.5749 -2074.5749 -2151.0865 -2151.0865 296.10754 296.10754 83136.423 83136.423 307.73312 307.73312 Loop time of 6.24802 on 1 procs for 1000 steps with 2000 atoms Performance: 13.828 ns/day, 1.736 hours/ns, 160.051 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8863 | 5.8863 | 5.8863 | 0.0 | 94.21 Neigh | 0.10523 | 0.10523 | 0.10523 | 0.0 | 1.68 Comm | 0.019625 | 0.019625 | 0.019625 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22693 | 0.22693 | 0.22693 | 0.0 | 3.63 Other | | 0.009911 | | | 0.16 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: 98330 ave 98330 max 98330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98330 Ave neighs/atom = 49.165 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 294.194837413329, Press = -1.28113618000105 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2074.5749 -2074.5749 -2151.0865 -2151.0865 296.10754 296.10754 83136.423 83136.423 307.73312 307.73312 8000 -2075.3708 -2075.3708 -2152.8336 -2152.8336 299.78911 299.78911 83579.586 83579.586 -135.55288 -135.55288 Loop time of 6.48581 on 1 procs for 1000 steps with 2000 atoms Performance: 13.321 ns/day, 1.802 hours/ns, 154.183 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9121 | 5.9121 | 5.9121 | 0.0 | 91.15 Neigh | 0.12653 | 0.12653 | 0.12653 | 0.0 | 1.95 Comm | 0.13131 | 0.13131 | 0.13131 | 0.0 | 2.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28594 | 0.28594 | 0.28594 | 0.0 | 4.41 Other | | 0.02994 | | | 0.46 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: 97598 ave 97598 max 97598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97598 Ave neighs/atom = 48.799 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.473469247049, Press = 0.84029456797367 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2075.3708 -2075.3708 -2152.8336 -2152.8336 299.78911 299.78911 83579.586 83579.586 -135.55288 -135.55288 9000 -2072.1135 -2072.1135 -2150.7146 -2150.7146 304.19445 304.19445 83264.217 83264.217 128.01503 128.01503 Loop time of 6.47688 on 1 procs for 1000 steps with 2000 atoms Performance: 13.340 ns/day, 1.799 hours/ns, 154.395 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 | 5.85 | 5.85 | 5.85 | 0.0 | 90.32 Neigh | 0.20858 | 0.20858 | 0.20858 | 0.0 | 3.22 Comm | 0.12014 | 0.12014 | 0.12014 | 0.0 | 1.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24815 | 0.24815 | 0.24815 | 0.0 | 3.83 Other | | 0.05 | | | 0.77 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: 98278 ave 98278 max 98278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98278 Ave neighs/atom = 49.139 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.085348142524, Press = 2.52256210338812 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2072.1135 -2072.1135 -2150.7146 -2150.7146 304.19445 304.19445 83264.217 83264.217 128.01503 128.01503 10000 -2076.4946 -2076.4946 -2153.3944 -2153.3944 297.60996 297.60996 83694.541 83694.541 -331.94165 -331.94165 Loop time of 6.3988 on 1 procs for 1000 steps with 2000 atoms Performance: 13.503 ns/day, 1.777 hours/ns, 156.279 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 | 5.7738 | 5.7738 | 5.7738 | 0.0 | 90.23 Neigh | 0.16794 | 0.16794 | 0.16794 | 0.0 | 2.62 Comm | 0.039715 | 0.039715 | 0.039715 | 0.0 | 0.62 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.40748 | 0.40748 | 0.40748 | 0.0 | 6.37 Other | | 0.009843 | | | 0.15 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: 97422 ave 97422 max 97422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97422 Ave neighs/atom = 48.711 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.25206799733, Press = -0.732619517132142 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2076.4946 -2076.4946 -2153.3944 -2153.3944 297.60996 297.60996 83694.541 83694.541 -331.94165 -331.94165 11000 -2075.8827 -2075.8827 -2151.0817 -2151.0817 291.02811 291.02811 83328.827 83328.827 57.817894 57.817894 Loop time of 6.23462 on 1 procs for 1000 steps with 2000 atoms Performance: 13.858 ns/day, 1.732 hours/ns, 160.395 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6894 | 5.6894 | 5.6894 | 0.0 | 91.26 Neigh | 0.14625 | 0.14625 | 0.14625 | 0.0 | 2.35 Comm | 0.039821 | 0.039821 | 0.039821 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32924 | 0.32924 | 0.32924 | 0.0 | 5.28 Other | | 0.02987 | | | 0.48 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: 98070 ave 98070 max 98070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98070 Ave neighs/atom = 49.035 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 293.44156565653, Press = 3.16779544771749 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2075.8827 -2075.8827 -2151.0817 -2151.0817 291.02811 291.02811 83328.827 83328.827 57.817894 57.817894 12000 -2075.3097 -2075.3097 -2150.1392 -2150.1392 289.59771 289.59771 83200.434 83200.434 231.94777 231.94777 Loop time of 6.00471 on 1 procs for 1000 steps with 2000 atoms Performance: 14.389 ns/day, 1.668 hours/ns, 166.536 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 | 5.6031 | 5.6031 | 5.6031 | 0.0 | 93.31 Neigh | 0.12642 | 0.12642 | 0.12642 | 0.0 | 2.11 Comm | 0.019457 | 0.019457 | 0.019457 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18615 | 0.18615 | 0.18615 | 0.0 | 3.10 Other | | 0.06959 | | | 1.16 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: 98150 ave 98150 max 98150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98150 Ave neighs/atom = 49.075 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.700580399572, Press = -0.847544127497542 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2075.3097 -2075.3097 -2150.1392 -2150.1392 289.59771 289.59771 83200.434 83200.434 231.94777 231.94777 13000 -2075.614 -2075.614 -2150.7991 -2150.7991 290.97399 290.97399 83662.861 83662.861 -267.30283 -267.30283 Loop time of 6.38385 on 1 procs for 1000 steps with 2000 atoms Performance: 13.534 ns/day, 1.773 hours/ns, 156.645 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 | 5.6782 | 5.6782 | 5.6782 | 0.0 | 88.95 Neigh | 0.23048 | 0.23048 | 0.23048 | 0.0 | 3.61 Comm | 0.059438 | 0.059438 | 0.059438 | 0.0 | 0.93 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38601 | 0.38601 | 0.38601 | 0.0 | 6.05 Other | | 0.02968 | | | 0.46 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: 97774 ave 97774 max 97774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97774 Ave neighs/atom = 48.887 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.590088170875, Press = 1.33473349084569 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2075.614 -2075.614 -2150.7991 -2150.7991 290.97399 290.97399 83662.861 83662.861 -267.30283 -267.30283 14000 -2078.1364 -2078.1364 -2150.8982 -2150.8982 281.59583 281.59583 83070.907 83070.907 252.42238 252.42238 Loop time of 5.88236 on 1 procs for 1000 steps with 2000 atoms Performance: 14.688 ns/day, 1.634 hours/ns, 170.000 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 | 5.4521 | 5.4521 | 5.4521 | 0.0 | 92.69 Neigh | 0.11559 | 0.11559 | 0.11559 | 0.0 | 1.97 Comm | 0.059307 | 0.059307 | 0.059307 | 0.0 | 1.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24592 | 0.24592 | 0.24592 | 0.0 | 4.18 Other | | 0.009436 | | | 0.16 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: 98524 ave 98524 max 98524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98524 Ave neighs/atom = 49.262 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 293.456504809745, Press = -1.30115160069357 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_mettal Volume v_V_metal Press v_P_metal 14000 -2082.5609 -2082.5609 -2154.4425 -2154.4425 278.18897 278.18897 83313.022 83313.022 25.201336 25.201336 15000 -2084.2126 -2084.2126 -2155.3723 -2155.3723 275.39537 275.39537 83485.683 83485.683 -153.99931 -153.99931 Loop time of 5.96723 on 1 procs for 1000 steps with 2000 atoms Performance: 14.479 ns/day, 1.658 hours/ns, 167.582 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 | 5.4997 | 5.4997 | 5.4997 | 0.0 | 92.17 Neigh | 0.17396 | 0.17396 | 0.17396 | 0.0 | 2.92 Comm | 0.039759 | 0.039759 | 0.039759 | 0.0 | 0.67 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20849 | 0.20849 | 0.20849 | 0.0 | 3.49 Other | | 0.04529 | | | 0.76 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: 98490 ave 98490 max 98490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98490 Ave neighs/atom = 49.245 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.811219623197, Press = 0.860261285455552 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2084.2126 -2084.2126 -2155.3723 -2155.3723 275.39537 275.39537 83485.683 83485.683 -153.99931 -153.99931 16000 -2088.1068 -2088.1068 -2156.5879 -2156.5879 265.02905 265.02905 83170.888 83170.888 30.778752 30.778752 Loop time of 6.06128 on 1 procs for 1000 steps with 2000 atoms Performance: 14.254 ns/day, 1.684 hours/ns, 164.982 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 | 5.5371 | 5.5371 | 5.5371 | 0.0 | 91.35 Neigh | 0.14399 | 0.14399 | 0.14399 | 0.0 | 2.38 Comm | 0.062047 | 0.062047 | 0.062047 | 0.0 | 1.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26811 | 0.26811 | 0.26811 | 0.0 | 4.42 Other | | 0.04999 | | | 0.82 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: 99598 ave 99598 max 99598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99598 Ave neighs/atom = 49.799 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.873283436117, Press = 1.41607243212555 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2088.1068 -2088.1068 -2156.5879 -2156.5879 265.02905 265.02905 83170.888 83170.888 30.778752 30.778752 17000 -2083.6935 -2083.6935 -2154.1836 -2154.1836 272.80393 272.80393 83333.724 83333.724 0.16903687 0.16903687 Loop time of 5.94425 on 1 procs for 1000 steps with 2000 atoms Performance: 14.535 ns/day, 1.651 hours/ns, 168.230 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5429 | 5.5429 | 5.5429 | 0.0 | 93.25 Neigh | 0.082542 | 0.082542 | 0.082542 | 0.0 | 1.39 Comm | 0.039838 | 0.039838 | 0.039838 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24885 | 0.24885 | 0.24885 | 0.0 | 4.19 Other | | 0.03011 | | | 0.51 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: 97888 ave 97888 max 97888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97888 Ave neighs/atom = 48.944 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.991953126244, Press = -0.868251560805278 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2083.6935 -2083.6935 -2154.1836 -2154.1836 272.80393 272.80393 83333.724 83333.724 0.16903687 0.16903687 18000 -2087.6663 -2087.6663 -2156.4613 -2156.4613 266.24405 266.24405 83043.481 83043.481 179.32811 179.32811 Loop time of 6.26113 on 1 procs for 1000 steps with 2000 atoms Performance: 13.799 ns/day, 1.739 hours/ns, 159.716 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 | 5.8678 | 5.8678 | 5.8678 | 0.0 | 93.72 Neigh | 0.16602 | 0.16602 | 0.16602 | 0.0 | 2.65 Comm | 0.019798 | 0.019798 | 0.019798 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16749 | 0.16749 | 0.16749 | 0.0 | 2.68 Other | | 0.03995 | | | 0.64 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: 99316 ave 99316 max 99316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99316 Ave neighs/atom = 49.658 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.967832198247, Press = 2.46880149240002 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2087.6663 -2087.6663 -2156.4613 -2156.4613 266.24405 266.24405 83043.481 83043.481 179.32811 179.32811 19000 -2083.9059 -2083.9059 -2155.0558 -2155.0558 275.35745 275.35745 82968.116 82968.116 280.4918 280.4918 Loop time of 5.86236 on 1 procs for 1000 steps with 2000 atoms Performance: 14.738 ns/day, 1.628 hours/ns, 170.580 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3244 | 5.3244 | 5.3244 | 0.0 | 90.82 Neigh | 0.2145 | 0.2145 | 0.2145 | 0.0 | 3.66 Comm | 0.05771 | 0.05771 | 0.05771 | 0.0 | 0.98 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23591 | 0.23591 | 0.23591 | 0.0 | 4.02 Other | | 0.02981 | | | 0.51 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: 98834 ave 98834 max 98834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98834 Ave neighs/atom = 49.417 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.823686097106, Press = -0.824094733304205 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2083.9059 -2083.9059 -2155.0558 -2155.0558 275.35745 275.35745 82968.116 82968.116 280.4918 280.4918 20000 -2085.436 -2085.436 -2157.3396 -2157.3396 278.27432 278.27432 83685.19 83685.19 -472.7546 -472.7546 Loop time of 6.03262 on 1 procs for 1000 steps with 2000 atoms Performance: 14.322 ns/day, 1.676 hours/ns, 165.765 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 | 5.6518 | 5.6518 | 5.6518 | 0.0 | 93.69 Neigh | 0.1819 | 0.1819 | 0.1819 | 0.0 | 3.02 Comm | 0.039628 | 0.039628 | 0.039628 | 0.0 | 0.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14939 | 0.14939 | 0.14939 | 0.0 | 2.48 Other | | 0.009929 | | | 0.16 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: 97994 ave 97994 max 97994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97994 Ave neighs/atom = 48.997 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.772112006163, Press = 0.332781901380899 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2085.436 -2085.436 -2157.3396 -2157.3396 278.27432 278.27432 83685.19 83685.19 -472.7546 -472.7546 21000 -2086.4683 -2086.4683 -2157.0477 -2157.0477 273.14952 273.14952 82924.17 82924.17 270.24558 270.24558 Loop time of 5.62587 on 1 procs for 1000 steps with 2000 atoms Performance: 15.358 ns/day, 1.563 hours/ns, 177.750 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1632 | 5.1632 | 5.1632 | 0.0 | 91.78 Neigh | 0.16463 | 0.16463 | 0.16463 | 0.0 | 2.93 Comm | 0.059276 | 0.059276 | 0.059276 | 0.0 | 1.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20897 | 0.20897 | 0.20897 | 0.0 | 3.71 Other | | 0.02972 | | | 0.53 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: 99540 ave 99540 max 99540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99540 Ave neighs/atom = 49.77 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.70619890074, Press = 1.10327214786804 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2086.4683 -2086.4683 -2157.0477 -2157.0477 273.14952 273.14952 82924.17 82924.17 270.24558 270.24558 22000 -2084.6455 -2084.6455 -2155.2453 -2155.2453 273.22838 273.22838 83284.38 83284.38 -6.237676 -6.237676 Loop time of 5.27883 on 1 procs for 1000 steps with 2000 atoms Performance: 16.367 ns/day, 1.466 hours/ns, 189.436 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8569 | 4.8569 | 4.8569 | 0.0 | 92.01 Neigh | 0.1023 | 0.1023 | 0.1023 | 0.0 | 1.94 Comm | 0.079464 | 0.079464 | 0.079464 | 0.0 | 1.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23016 | 0.23016 | 0.23016 | 0.0 | 4.36 Other | | 0.01 | | | 0.19 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: 98122 ave 98122 max 98122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98122 Ave neighs/atom = 49.061 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.770858548183, Press = -0.162860196160548 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2084.6455 -2084.6455 -2155.2453 -2155.2453 273.22838 273.22838 83284.38 83284.38 -6.237676 -6.237676 23000 -2083.1803 -2083.1803 -2155.3618 -2155.3618 279.35011 279.35011 83105.882 83105.882 125.89826 125.89826 Loop time of 5.26781 on 1 procs for 1000 steps with 2000 atoms Performance: 16.402 ns/day, 1.463 hours/ns, 189.832 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7834 | 4.7834 | 4.7834 | 0.0 | 90.80 Neigh | 0.11997 | 0.11997 | 0.11997 | 0.0 | 2.28 Comm | 0.039479 | 0.039479 | 0.039479 | 0.0 | 0.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27851 | 0.27851 | 0.27851 | 0.0 | 5.29 Other | | 0.04641 | | | 0.88 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: 98944 ave 98944 max 98944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98944 Ave neighs/atom = 49.472 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.722670153068, Press = 0.634153396367181 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2083.1803 -2083.1803 -2155.3618 -2155.3618 279.35011 279.35011 83105.882 83105.882 125.89826 125.89826 24000 -2085.4996 -2085.4996 -2157.7481 -2157.7481 279.60915 279.60915 83757.157 83757.157 -440.01196 -440.01196 Loop time of 5.05618 on 1 procs for 1000 steps with 2000 atoms Performance: 17.088 ns/day, 1.404 hours/ns, 197.778 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8186 | 4.8186 | 4.8186 | 0.0 | 95.30 Neigh | 0.039662 | 0.039662 | 0.039662 | 0.0 | 0.78 Comm | 0.039155 | 0.039155 | 0.039155 | 0.0 | 0.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 2.95 Other | | 0.009763 | | | 0.19 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: 98096 ave 98096 max 98096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98096 Ave neighs/atom = 49.048 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.651976784122, Press = -0.00286343678874375 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2085.4996 -2085.4996 -2157.7481 -2157.7481 279.60915 279.60915 83757.157 83757.157 -440.01196 -440.01196 25000 -2085.7562 -2085.7562 -2158.2193 -2158.2193 280.43984 280.43984 83007.74 83007.74 297.63975 297.63975 Loop time of 5.44127 on 1 procs for 1000 steps with 2000 atoms Performance: 15.879 ns/day, 1.511 hours/ns, 183.781 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 | 5.1759 | 5.1759 | 5.1759 | 0.0 | 95.12 Neigh | 0.066884 | 0.066884 | 0.066884 | 0.0 | 1.23 Comm | 0.039496 | 0.039496 | 0.039496 | 0.0 | 0.73 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 2.74 Other | | 0.009749 | | | 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: 98894 ave 98894 max 98894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98894 Ave neighs/atom = 49.447 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.550922205239, Press = 1.36624931667002 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2085.7562 -2085.7562 -2158.2193 -2158.2193 280.43984 280.43984 83007.74 83007.74 297.63975 297.63975 26000 -2084.2632 -2084.2632 -2155.6221 -2155.6221 276.16632 276.16632 83317.095 83317.095 -34.159117 -34.159117 Loop time of 5.34424 on 1 procs for 1000 steps with 2000 atoms Performance: 16.167 ns/day, 1.485 hours/ns, 187.117 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9584 | 4.9584 | 4.9584 | 0.0 | 92.78 Neigh | 0.086743 | 0.086743 | 0.086743 | 0.0 | 1.62 Comm | 0.059335 | 0.059335 | 0.059335 | 0.0 | 1.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2099 | 0.2099 | 0.2099 | 0.0 | 3.93 Other | | 0.02984 | | | 0.56 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: 98388 ave 98388 max 98388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98388 Ave neighs/atom = 49.194 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.636011790446, Press = 0.0253657204806567 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2084.2632 -2084.2632 -2155.6221 -2155.6221 276.16632 276.16632 83317.095 83317.095 -34.159117 -34.159117 27000 -2085.8275 -2085.8275 -2158.62 -2158.62 281.71463 281.71463 83257.226 83257.226 -34.100438 -34.100438 Loop time of 4.98691 on 1 procs for 1000 steps with 2000 atoms Performance: 17.325 ns/day, 1.385 hours/ns, 200.525 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5374 | 4.5374 | 4.5374 | 0.0 | 90.99 Neigh | 0.10219 | 0.10219 | 0.10219 | 0.0 | 2.05 Comm | 0.064229 | 0.064229 | 0.064229 | 0.0 | 1.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.24732 | 0.24732 | 0.24732 | 0.0 | 4.96 Other | | 0.03576 | | | 0.72 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: 99052 ave 99052 max 99052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99052 Ave neighs/atom = 49.526 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.645235942658, Press = 0.373286811288028 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2085.8275 -2085.8275 -2158.62 -2158.62 281.71463 281.71463 83257.226 83257.226 -34.100438 -34.100438 28000 -2086.6995 -2086.6995 -2156.8876 -2156.8876 271.63527 271.63527 83110.389 83110.389 124.08976 124.08976 Loop time of 4.71254 on 1 procs for 1000 steps with 2000 atoms Performance: 18.334 ns/day, 1.309 hours/ns, 212.200 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4468 | 4.4468 | 4.4468 | 0.0 | 94.36 Neigh | 0.097006 | 0.097006 | 0.097006 | 0.0 | 2.06 Comm | 0.019689 | 0.019689 | 0.019689 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11902 | 0.11902 | 0.11902 | 0.0 | 2.53 Other | | 0.02994 | | | 0.64 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: 99034 ave 99034 max 99034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99034 Ave neighs/atom = 49.517 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.639957465043, Press = 0.800310117247563 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2086.6995 -2086.6995 -2156.8876 -2156.8876 271.63527 271.63527 83110.389 83110.389 124.08976 124.08976 29000 -2085.1755 -2085.1755 -2154.8306 -2154.8306 269.57265 269.57265 83218.857 83218.857 98.484026 98.484026 Loop time of 4.87935 on 1 procs for 1000 steps with 2000 atoms Performance: 17.707 ns/day, 1.355 hours/ns, 204.945 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5893 | 4.5893 | 4.5893 | 0.0 | 94.06 Neigh | 0.079337 | 0.079337 | 0.079337 | 0.0 | 1.63 Comm | 0.019338 | 0.019338 | 0.019338 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1614 | 0.1614 | 0.1614 | 0.0 | 3.31 Other | | 0.02991 | | | 0.61 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: 98630 ave 98630 max 98630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98630 Ave neighs/atom = 49.315 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.711504420805, Press = -0.102794309111789 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2085.1755 -2085.1755 -2154.8306 -2154.8306 269.57265 269.57265 83218.857 83218.857 98.484026 98.484026 30000 -2083.8062 -2083.8062 -2156.5002 -2156.5002 281.33346 281.33346 83426.659 83426.659 -92.463689 -92.463689 Loop time of 4.87125 on 1 procs for 1000 steps with 2000 atoms Performance: 17.737 ns/day, 1.353 hours/ns, 205.286 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4433 | 4.4433 | 4.4433 | 0.0 | 91.21 Neigh | 0.14264 | 0.14264 | 0.14264 | 0.0 | 2.93 Comm | 0.08074 | 0.08074 | 0.08074 | 0.0 | 1.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15484 | 0.15484 | 0.15484 | 0.0 | 3.18 Other | | 0.04973 | | | 1.02 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: 98938 ave 98938 max 98938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98938 Ave neighs/atom = 49.469 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.700630216598, Press = 0.944994829280216 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2083.8062 -2083.8062 -2156.5002 -2156.5002 281.33346 281.33346 83426.659 83426.659 -92.463689 -92.463689 31000 -2084.3852 -2084.3852 -2156.8305 -2156.8305 280.37099 280.37099 83042.631 83042.631 287.78703 287.78703 Loop time of 4.99592 on 1 procs for 1000 steps with 2000 atoms Performance: 17.294 ns/day, 1.388 hours/ns, 200.163 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 | 4.7127 | 4.7127 | 4.7127 | 0.0 | 94.33 Neigh | 0.082323 | 0.082323 | 0.082323 | 0.0 | 1.65 Comm | 0.019131 | 0.019131 | 0.019131 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17196 | 0.17196 | 0.17196 | 0.0 | 3.44 Other | | 0.009827 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2939 ave 2939 max 2939 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: 99184 ave 99184 max 99184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99184 Ave neighs/atom = 49.592 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.664609087392, Press = 0.697805441809562 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -2084.3852 -2084.3852 -2156.8305 -2156.8305 280.37099 280.37099 83042.631 83042.631 287.78703 287.78703 32000 -2084.0785 -2084.0785 -2157.2753 -2157.2753 283.27921 283.27921 83006.014 83006.014 206.33502 206.33502 Loop time of 4.93361 on 1 procs for 1000 steps with 2000 atoms Performance: 17.513 ns/day, 1.370 hours/ns, 202.691 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5287 | 4.5287 | 4.5287 | 0.0 | 91.79 Neigh | 0.10492 | 0.10492 | 0.10492 | 0.0 | 2.13 Comm | 0.039286 | 0.039286 | 0.039286 | 0.0 | 0.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23071 | 0.23071 | 0.23071 | 0.0 | 4.68 Other | | 0.02992 | | | 0.61 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: 98924 ave 98924 max 98924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98924 Ave neighs/atom = 49.462 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.591962537556, Press = -0.349193511942299 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -2084.0785 -2084.0785 -2157.2753 -2157.2753 283.27921 283.27921 83006.014 83006.014 206.33502 206.33502 33000 -2086.2225 -2086.2225 -2156.4693 -2156.4693 271.86249 271.86249 83461.187 83461.187 -187.28943 -187.28943 Loop time of 5.44922 on 1 procs for 1000 steps with 2000 atoms Performance: 15.855 ns/day, 1.514 hours/ns, 183.512 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0817 | 5.0817 | 5.0817 | 0.0 | 93.26 Neigh | 0.066857 | 0.066857 | 0.066857 | 0.0 | 1.23 Comm | 0.039431 | 0.039431 | 0.039431 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2514 | 0.2514 | 0.2514 | 0.0 | 4.61 Other | | 0.009786 | | | 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: 98344 ave 98344 max 98344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98344 Ave neighs/atom = 49.172 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.58953140196, Press = 0.312893766728485 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -2086.2225 -2086.2225 -2156.4693 -2156.4693 271.86249 271.86249 83461.187 83461.187 -187.28943 -187.28943 34000 -2087.5617 -2087.5617 -2156.47 -2156.47 266.68251 266.68251 83224.654 83224.654 16.123773 16.123773 Loop time of 4.81505 on 1 procs for 1000 steps with 2000 atoms Performance: 17.944 ns/day, 1.338 hours/ns, 207.682 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 | 4.576 | 4.576 | 4.576 | 0.0 | 95.04 Neigh | 0.060973 | 0.060973 | 0.060973 | 0.0 | 1.27 Comm | 0.018869 | 0.018869 | 0.018869 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 3.11 Other | | 0.009619 | | | 0.20 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: 98750 ave 98750 max 98750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98750 Ave neighs/atom = 49.375 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.580811361067, Press = 0.226005143790072 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -2087.5617 -2087.5617 -2156.47 -2156.47 266.68251 266.68251 83224.654 83224.654 16.123773 16.123773 35000 -2087.3868 -2087.3868 -2156.653 -2156.653 268.06715 268.06715 83348.83 83348.83 -2.694127 -2.694127 Loop time of 4.81123 on 1 procs for 1000 steps with 2000 atoms Performance: 17.958 ns/day, 1.336 hours/ns, 207.847 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4899 | 4.4899 | 4.4899 | 0.0 | 93.32 Neigh | 0.060581 | 0.060581 | 0.060581 | 0.0 | 1.26 Comm | 0.0193 | 0.0193 | 0.0193 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23147 | 0.23147 | 0.23147 | 0.0 | 4.81 Other | | 0.009911 | | | 0.21 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: 98950 ave 98950 max 98950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98950 Ave neighs/atom = 49.475 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.621636136602, Press = 0.694654440658121 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -2087.3868 -2087.3868 -2156.653 -2156.653 268.06715 268.06715 83348.83 83348.83 -2.694127 -2.694127 36000 -2085.3969 -2085.3969 -2155.0232 -2155.0232 269.46087 269.46087 83092.688 83092.688 226.61772 226.61772 Loop time of 4.86207 on 1 procs for 1000 steps with 2000 atoms Performance: 17.770 ns/day, 1.351 hours/ns, 205.674 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3835 | 4.3835 | 4.3835 | 0.0 | 90.16 Neigh | 0.14098 | 0.14098 | 0.14098 | 0.0 | 2.90 Comm | 0.055752 | 0.055752 | 0.055752 | 0.0 | 1.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27174 | 0.27174 | 0.27174 | 0.0 | 5.59 Other | | 0.01011 | | | 0.21 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: 98280 ave 98280 max 98280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98280 Ave neighs/atom = 49.14 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.583184019775, Press = -0.108748425740075 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -2085.3969 -2085.3969 -2155.0232 -2155.0232 269.46087 269.46087 83092.688 83092.688 226.61772 226.61772 37000 -2087.5313 -2087.5313 -2156.7508 -2156.7508 267.88657 267.88657 83223.176 83223.176 -43.788191 -43.788191 Loop time of 5.15629 on 1 procs for 1000 steps with 2000 atoms Performance: 16.756 ns/day, 1.432 hours/ns, 193.938 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7752 | 4.7752 | 4.7752 | 0.0 | 92.61 Neigh | 0.16107 | 0.16107 | 0.16107 | 0.0 | 3.12 Comm | 0.019152 | 0.019152 | 0.019152 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19097 | 0.19097 | 0.19097 | 0.0 | 3.70 Other | | 0.009863 | | | 0.19 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: 99116 ave 99116 max 99116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99116 Ave neighs/atom = 49.558 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.527020041157, Press = 0.428222525395581 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -2087.5313 -2087.5313 -2156.7508 -2156.7508 267.88657 267.88657 83223.176 83223.176 -43.788191 -43.788191 38000 -2085.2908 -2085.2908 -2156.6822 -2156.6822 276.29212 276.29212 83296.424 83296.424 67.964639 67.964639 Loop time of 5.12414 on 1 procs for 1000 steps with 2000 atoms Performance: 16.861 ns/day, 1.423 hours/ns, 195.155 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 | 4.7673 | 4.7673 | 4.7673 | 0.0 | 93.04 Neigh | 0.067304 | 0.067304 | 0.067304 | 0.0 | 1.31 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2608 | 0.2608 | 0.2608 | 0.0 | 5.09 Other | | 0.009691 | | | 0.19 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: 98512 ave 98512 max 98512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98512 Ave neighs/atom = 49.256 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.563008209061, Press = 0.183056603632478 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -2085.2908 -2085.2908 -2156.6822 -2156.6822 276.29212 276.29212 83296.424 83296.424 67.964639 67.964639 39000 -2087.1179 -2087.1179 -2157.9759 -2157.9759 274.22794 274.22794 83360.647 83360.647 -117.54664 -117.54664 Loop time of 5.43023 on 1 procs for 1000 steps with 2000 atoms Performance: 15.911 ns/day, 1.508 hours/ns, 184.154 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.922 | 4.922 | 4.922 | 0.0 | 90.64 Neigh | 0.16546 | 0.16546 | 0.16546 | 0.0 | 3.05 Comm | 0.039896 | 0.039896 | 0.039896 | 0.0 | 0.73 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27281 | 0.27281 | 0.27281 | 0.0 | 5.02 Other | | 0.03 | | | 0.55 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: 98750 ave 98750 max 98750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98750 Ave neighs/atom = 49.375 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.548808388875, Press = -0.202488218923771 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -2087.1179 -2087.1179 -2157.9759 -2157.9759 274.22794 274.22794 83360.647 83360.647 -117.54664 -117.54664 40000 -2085.5136 -2085.5136 -2155.1342 -2155.1342 269.43884 269.43884 83346.546 83346.546 -55.494504 -55.494504 Loop time of 4.81047 on 1 procs for 1000 steps with 2000 atoms Performance: 17.961 ns/day, 1.336 hours/ns, 207.880 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3978 | 4.3978 | 4.3978 | 0.0 | 91.42 Neigh | 0.10254 | 0.10254 | 0.10254 | 0.0 | 2.13 Comm | 0.089335 | 0.089335 | 0.089335 | 0.0 | 1.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21089 | 0.21089 | 0.21089 | 0.0 | 4.38 Other | | 0.009883 | | | 0.21 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: 98728 ave 98728 max 98728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98728 Ave neighs/atom = 49.364 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.582973828028, Press = 0.695335297625342 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -2085.5136 -2085.5136 -2155.1342 -2155.1342 269.43884 269.43884 83346.546 83346.546 -55.494504 -55.494504 41000 -2085.4921 -2085.4921 -2157.0048 -2157.0048 276.76145 276.76145 83414.805 83414.805 -147.17484 -147.17484 Loop time of 4.67944 on 1 procs for 1000 steps with 2000 atoms Performance: 18.464 ns/day, 1.300 hours/ns, 213.701 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2461 | 4.2461 | 4.2461 | 0.0 | 90.74 Neigh | 0.12513 | 0.12513 | 0.12513 | 0.0 | 2.67 Comm | 0.018851 | 0.018851 | 0.018851 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27961 | 0.27961 | 0.27961 | 0.0 | 5.98 Other | | 0.009683 | | | 0.21 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: 98436 ave 98436 max 98436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98436 Ave neighs/atom = 49.218 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.561961787791, Press = -0.336614667923472 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -2085.4921 -2085.4921 -2157.0048 -2157.0048 276.76145 276.76145 83414.805 83414.805 -147.17484 -147.17484 42000 -2086.7972 -2086.7972 -2156.7708 -2156.7708 270.80507 270.80507 83190.21 83190.21 44.341373 44.341373 Loop time of 4.56441 on 1 procs for 1000 steps with 2000 atoms Performance: 18.929 ns/day, 1.268 hours/ns, 219.086 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0725 | 4.0725 | 4.0725 | 0.0 | 89.22 Neigh | 0.18291 | 0.18291 | 0.18291 | 0.0 | 4.01 Comm | 0.058966 | 0.058966 | 0.058966 | 0.0 | 1.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24038 | 0.24038 | 0.24038 | 0.0 | 5.27 Other | | 0.00968 | | | 0.21 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: 98694 ave 98694 max 98694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98694 Ave neighs/atom = 49.347 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.554064636525, Press = 0.303198624033543 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -2086.7972 -2086.7972 -2156.7708 -2156.7708 270.80507 270.80507 83190.21 83190.21 44.341373 44.341373 43000 -2087.1275 -2087.1275 -2156.1894 -2156.1894 267.27673 267.27673 83080.921 83080.921 160.67315 160.67315 Loop time of 5.2985 on 1 procs for 1000 steps with 2000 atoms Performance: 16.306 ns/day, 1.472 hours/ns, 188.733 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9946 | 4.9946 | 4.9946 | 0.0 | 94.26 Neigh | 0.14404 | 0.14404 | 0.14404 | 0.0 | 2.72 Comm | 0.039468 | 0.039468 | 0.039468 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1106 | 0.1106 | 0.1106 | 0.0 | 2.09 Other | | 0.009736 | | | 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: 99092 ave 99092 max 99092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99092 Ave neighs/atom = 49.546 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.526741205445, Press = 0.108226446077267 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -2087.1275 -2087.1275 -2156.1894 -2156.1894 267.27673 267.27673 83080.921 83080.921 160.67315 160.67315 44000 -2082.958 -2082.958 -2152.781 -2152.781 270.22239 270.22239 83639.411 83639.411 -271.83821 -271.83821 Loop time of 4.87886 on 1 procs for 1000 steps with 2000 atoms Performance: 17.709 ns/day, 1.355 hours/ns, 204.966 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5179 | 4.5179 | 4.5179 | 0.0 | 92.60 Neigh | 0.081602 | 0.081602 | 0.081602 | 0.0 | 1.67 Comm | 0.019247 | 0.019247 | 0.019247 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23005 | 0.23005 | 0.23005 | 0.0 | 4.72 Other | | 0.03007 | | | 0.62 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: 97696 ave 97696 max 97696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97696 Ave neighs/atom = 48.848 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.531865916106, Press = -0.14273981333546 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -2082.958 -2082.958 -2152.781 -2152.781 270.22239 270.22239 83639.411 83639.411 -271.83821 -271.83821 45000 -2086.9428 -2086.9428 -2156.3021 -2156.3021 268.42782 268.42782 83416.641 83416.641 -102.94004 -102.94004 Loop time of 4.79982 on 1 procs for 1000 steps with 2000 atoms Performance: 18.001 ns/day, 1.333 hours/ns, 208.341 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4115 | 4.4115 | 4.4115 | 0.0 | 91.91 Neigh | 0.13093 | 0.13093 | 0.13093 | 0.0 | 2.73 Comm | 0.036074 | 0.036074 | 0.036074 | 0.0 | 0.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21141 | 0.21141 | 0.21141 | 0.0 | 4.40 Other | | 0.009869 | | | 0.21 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: 98916 ave 98916 max 98916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98916 Ave neighs/atom = 49.458 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.570439477676, Press = 0.501863896250089 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -2086.9428 -2086.9428 -2156.3021 -2156.3021 268.42782 268.42782 83416.641 83416.641 -102.94004 -102.94004 46000 -2085.0648 -2085.0648 -2155.3825 -2155.3825 272.13663 272.13663 83171.597 83171.597 156.72004 156.72004 Loop time of 4.94586 on 1 procs for 1000 steps with 2000 atoms Performance: 17.469 ns/day, 1.374 hours/ns, 202.189 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5864 | 4.5864 | 4.5864 | 0.0 | 92.73 Neigh | 0.082985 | 0.082985 | 0.082985 | 0.0 | 1.68 Comm | 0.055383 | 0.055383 | 0.055383 | 0.0 | 1.12 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21116 | 0.21116 | 0.21116 | 0.0 | 4.27 Other | | 0.009861 | | | 0.20 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: 98914 ave 98914 max 98914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98914 Ave neighs/atom = 49.457 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.594322928225, Press = 0.242005190040658 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -2085.0648 -2085.0648 -2155.3825 -2155.3825 272.13663 272.13663 83171.597 83171.597 156.72004 156.72004 47000 -2087.7122 -2087.7122 -2155.5669 -2155.5669 262.60488 262.60488 83428.841 83428.841 -190.40237 -190.40237 Loop time of 5.17985 on 1 procs for 1000 steps with 2000 atoms Performance: 16.680 ns/day, 1.439 hours/ns, 193.056 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8088 | 4.8088 | 4.8088 | 0.0 | 92.84 Neigh | 0.081325 | 0.081325 | 0.081325 | 0.0 | 1.57 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24058 | 0.24058 | 0.24058 | 0.0 | 4.64 Other | | 0.02975 | | | 0.57 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: 98254 ave 98254 max 98254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98254 Ave neighs/atom = 49.127 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.596976802549, Press = -0.0577037681966313 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -2087.7122 -2087.7122 -2155.5669 -2155.5669 262.60488 262.60488 83428.841 83428.841 -190.40237 -190.40237 48000 -2088.5218 -2088.5218 -2156.8809 -2156.8809 264.55673 264.55673 83327.125 83327.125 -170.13225 -170.13225 Loop time of 4.82121 on 1 procs for 1000 steps with 2000 atoms Performance: 17.921 ns/day, 1.339 hours/ns, 207.417 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3892 | 4.3892 | 4.3892 | 0.0 | 91.04 Neigh | 0.1209 | 0.1209 | 0.1209 | 0.0 | 2.51 Comm | 0.019188 | 0.019188 | 0.019188 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28188 | 0.28188 | 0.28188 | 0.0 | 5.85 Other | | 0.00997 | | | 0.21 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: 98472 ave 98472 max 98472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98472 Ave neighs/atom = 49.236 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.59649372518, Press = -0.0143313577146714 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -2088.5218 -2088.5218 -2156.8809 -2156.8809 264.55673 264.55673 83327.125 83327.125 -170.13225 -170.13225 49000 -2084.8691 -2084.8691 -2158.238 -2158.238 283.94497 283.94497 83356.526 83356.526 -146.28013 -146.28013 Loop time of 5.01544 on 1 procs for 1000 steps with 2000 atoms Performance: 17.227 ns/day, 1.393 hours/ns, 199.384 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7366 | 4.7366 | 4.7366 | 0.0 | 94.44 Neigh | 0.098029 | 0.098029 | 0.098029 | 0.0 | 1.95 Comm | 0.03936 | 0.03936 | 0.03936 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13153 | 0.13153 | 0.13153 | 0.0 | 2.62 Other | | 0.009849 | | | 0.20 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: 98804 ave 98804 max 98804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98804 Ave neighs/atom = 49.402 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.620165904442, Press = 0.0455892868569002 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -2084.8691 -2084.8691 -2158.238 -2158.238 283.94497 283.94497 83356.526 83356.526 -146.28013 -146.28013 50000 -2089.1562 -2089.1562 -2159.0607 -2159.0607 270.53795 270.53795 83120.782 83120.782 62.40164 62.40164 Loop time of 5.27124 on 1 procs for 1000 steps with 2000 atoms Performance: 16.391 ns/day, 1.464 hours/ns, 189.709 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9293 | 4.9293 | 4.9293 | 0.0 | 93.51 Neigh | 0.082676 | 0.082676 | 0.082676 | 0.0 | 1.57 Comm | 0.059155 | 0.059155 | 0.059155 | 0.0 | 1.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17034 | 0.17034 | 0.17034 | 0.0 | 3.23 Other | | 0.02978 | | | 0.56 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: 99556 ave 99556 max 99556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99556 Ave neighs/atom = 49.778 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.603502018829, Press = 0.48522500423687 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -2089.1562 -2089.1562 -2159.0607 -2159.0607 270.53795 270.53795 83120.782 83120.782 62.40164 62.40164 51000 -2084.0148 -2084.0148 -2157.5166 -2157.5166 284.45992 284.45992 83256.476 83256.476 35.169963 35.169963 Loop time of 4.94607 on 1 procs for 1000 steps with 2000 atoms Performance: 17.468 ns/day, 1.374 hours/ns, 202.181 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.507 | 4.507 | 4.507 | 0.0 | 91.12 Neigh | 0.084394 | 0.084394 | 0.084394 | 0.0 | 1.71 Comm | 0.054802 | 0.054802 | 0.054802 | 0.0 | 1.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21021 | 0.21021 | 0.21021 | 0.0 | 4.25 Other | | 0.08964 | | | 1.81 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: 98580 ave 98580 max 98580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98580 Ave neighs/atom = 49.29 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.604460263449, Press = 0.00530512203345041 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -2084.0148 -2084.0148 -2157.5166 -2157.5166 284.45992 284.45992 83256.476 83256.476 35.169963 35.169963 52000 -2085.909 -2085.909 -2156.7849 -2156.7849 274.29702 274.29702 83331.171 83331.171 -30.270023 -30.270023 Loop time of 4.83182 on 1 procs for 1000 steps with 2000 atoms Performance: 17.881 ns/day, 1.342 hours/ns, 206.961 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.496 | 4.496 | 4.496 | 0.0 | 93.05 Neigh | 0.094434 | 0.094434 | 0.094434 | 0.0 | 1.95 Comm | 0.019286 | 0.019286 | 0.019286 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21218 | 0.21218 | 0.21218 | 0.0 | 4.39 Other | | 0.009884 | | | 0.20 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: 98658 ave 98658 max 98658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98658 Ave neighs/atom = 49.329 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.626708407846, Press = 0.00611814623765157 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -2085.909 -2085.909 -2156.7849 -2156.7849 274.29702 274.29702 83331.171 83331.171 -30.270023 -30.270023 53000 -2085.7263 -2085.7263 -2155.0865 -2155.0865 268.43119 268.43119 83116.257 83116.257 12.110787 12.110787 Loop time of 5.15328 on 1 procs for 1000 steps with 2000 atoms Performance: 16.766 ns/day, 1.431 hours/ns, 194.051 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6606 | 4.6606 | 4.6606 | 0.0 | 90.44 Neigh | 0.15252 | 0.15252 | 0.15252 | 0.0 | 2.96 Comm | 0.099306 | 0.099306 | 0.099306 | 0.0 | 1.93 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23102 | 0.23102 | 0.23102 | 0.0 | 4.48 Other | | 0.009777 | | | 0.19 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: 98992 ave 98992 max 98992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98992 Ave neighs/atom = 49.496 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.628226271145, Press = -0.0331557673532719 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -2085.7263 -2085.7263 -2155.0865 -2155.0865 268.43119 268.43119 83116.257 83116.257 12.110787 12.110787 54000 -2084.6398 -2084.6398 -2155.6307 -2155.6307 274.74209 274.74209 83618.489 83618.489 -306.92903 -306.92903 Loop time of 4.86668 on 1 procs for 1000 steps with 2000 atoms Performance: 17.753 ns/day, 1.352 hours/ns, 205.479 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6474 | 4.6474 | 4.6474 | 0.0 | 95.50 Neigh | 0.079215 | 0.079215 | 0.079215 | 0.0 | 1.63 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.111 | 0.111 | 0.111 | 0.0 | 2.28 Other | | 0.009651 | | | 0.20 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: 98150 ave 98150 max 98150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98150 Ave neighs/atom = 49.075 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.611501904859, Press = -0.264469434783078 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -2084.6398 -2084.6398 -2155.6307 -2155.6307 274.74209 274.74209 83618.489 83618.489 -306.92903 -306.92903 55000 -2084.4712 -2084.4712 -2155.2428 -2155.2428 273.89364 273.89364 83128.672 83128.672 101.55373 101.55373 Loop time of 5.0393 on 1 procs for 1000 steps with 2000 atoms Performance: 17.145 ns/day, 1.400 hours/ns, 198.440 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.577 | 4.577 | 4.577 | 0.0 | 90.83 Neigh | 0.0824 | 0.0824 | 0.0824 | 0.0 | 1.64 Comm | 0.079509 | 0.079509 | 0.079509 | 0.0 | 1.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29079 | 0.29079 | 0.29079 | 0.0 | 5.77 Other | | 0.009612 | | | 0.19 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: 99034 ave 99034 max 99034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99034 Ave neighs/atom = 49.517 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.59904689378, Press = 0.595674591001253 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -2084.4712 -2084.4712 -2155.2428 -2155.2428 273.89364 273.89364 83128.672 83128.672 101.55373 101.55373 56000 -2086.5555 -2086.5555 -2156.0201 -2156.0201 268.83519 268.83519 83263.429 83263.429 -93.576148 -93.576148 Loop time of 4.89912 on 1 procs for 1000 steps with 2000 atoms Performance: 17.636 ns/day, 1.361 hours/ns, 204.118 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4765 | 4.4765 | 4.4765 | 0.0 | 91.37 Neigh | 0.083017 | 0.083017 | 0.083017 | 0.0 | 1.69 Comm | 0.039043 | 0.039043 | 0.039043 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29068 | 0.29068 | 0.29068 | 0.0 | 5.93 Other | | 0.009816 | | | 0.20 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: 98078 ave 98078 max 98078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98078 Ave neighs/atom = 49.039 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.609001684695, Press = -0.169600998840755 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -2086.5555 -2086.5555 -2156.0201 -2156.0201 268.83519 268.83519 83263.429 83263.429 -93.576148 -93.576148 57000 -2086.2658 -2086.2658 -2155.2253 -2155.2253 266.88018 266.88018 83341.899 83341.899 -167.88788 -167.88788 Loop time of 5.09865 on 1 procs for 1000 steps with 2000 atoms Performance: 16.946 ns/day, 1.416 hours/ns, 196.130 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7107 | 4.7107 | 4.7107 | 0.0 | 92.39 Neigh | 0.078083 | 0.078083 | 0.078083 | 0.0 | 1.53 Comm | 0.019254 | 0.019254 | 0.019254 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26065 | 0.26065 | 0.26065 | 0.0 | 5.11 Other | | 0.02994 | | | 0.59 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: 99146 ave 99146 max 99146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99146 Ave neighs/atom = 49.573 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.586284755504, Press = 0.327564705559863 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -2086.2658 -2086.2658 -2155.2253 -2155.2253 266.88018 266.88018 83341.899 83341.899 -167.88788 -167.88788 58000 -2085.6623 -2085.6623 -2155.7851 -2155.7851 271.38266 271.38266 83045.267 83045.267 241.22336 241.22336 Loop time of 5.48432 on 1 procs for 1000 steps with 2000 atoms Performance: 15.754 ns/day, 1.523 hours/ns, 182.338 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0288 | 5.0288 | 5.0288 | 0.0 | 91.69 Neigh | 0.08504 | 0.08504 | 0.08504 | 0.0 | 1.55 Comm | 0.06989 | 0.06989 | 0.06989 | 0.0 | 1.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29066 | 0.29066 | 0.29066 | 0.0 | 5.30 Other | | 0.009861 | | | 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: 99180 ave 99180 max 99180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99180 Ave neighs/atom = 49.59 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.577026805634, Press = 0.309830516839247 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -2085.6623 -2085.6623 -2155.7851 -2155.7851 271.38266 271.38266 83045.267 83045.267 241.22336 241.22336 59000 -2086.7231 -2086.7231 -2157.2948 -2157.2948 273.11962 273.11962 83254.201 83254.201 85.006804 85.006804 Loop time of 4.63778 on 1 procs for 1000 steps with 2000 atoms Performance: 18.630 ns/day, 1.288 hours/ns, 215.620 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2724 | 4.2724 | 4.2724 | 0.0 | 92.12 Neigh | 0.064998 | 0.064998 | 0.064998 | 0.0 | 1.40 Comm | 0.039064 | 0.039064 | 0.039064 | 0.0 | 0.84 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23149 | 0.23149 | 0.23149 | 0.0 | 4.99 Other | | 0.02978 | | | 0.64 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: 98258 ave 98258 max 98258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98258 Ave neighs/atom = 49.129 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.615694526237, Press = -0.164630136154492 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -2086.7231 -2086.7231 -2157.2948 -2157.2948 273.11962 273.11962 83254.201 83254.201 85.006804 85.006804 60000 -2087.2996 -2087.2996 -2158.3743 -2158.3743 275.06652 275.06652 83246.109 83246.109 -6.3650988 -6.3650988 Loop time of 4.85021 on 1 procs for 1000 steps with 2000 atoms Performance: 17.814 ns/day, 1.347 hours/ns, 206.177 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 | 4.4433 | 4.4433 | 4.4433 | 0.0 | 91.61 Neigh | 0.083222 | 0.083222 | 0.083222 | 0.0 | 1.72 Comm | 0.036911 | 0.036911 | 0.036911 | 0.0 | 0.76 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25688 | 0.25688 | 0.25688 | 0.0 | 5.30 Other | | 0.02983 | | | 0.61 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: 98902 ave 98902 max 98902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98902 Ave neighs/atom = 49.451 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.61817607567, Press = -0.144044610991446 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -2087.2996 -2087.2996 -2158.3743 -2158.3743 275.06652 275.06652 83246.109 83246.109 -6.3650988 -6.3650988 61000 -2084.9861 -2084.9861 -2155.8487 -2155.8487 274.24551 274.24551 83335.502 83335.502 17.236882 17.236882 Loop time of 5.02978 on 1 procs for 1000 steps with 2000 atoms Performance: 17.178 ns/day, 1.397 hours/ns, 198.816 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7272 | 4.7272 | 4.7272 | 0.0 | 93.98 Neigh | 0.063152 | 0.063152 | 0.063152 | 0.0 | 1.26 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19064 | 0.19064 | 0.19064 | 0.0 | 3.79 Other | | 0.02972 | | | 0.59 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: 98438 ave 98438 max 98438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98438 Ave neighs/atom = 49.219 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.600186906006, Press = -0.0622286083886873 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -2084.9861 -2084.9861 -2155.8487 -2155.8487 274.24551 274.24551 83335.502 83335.502 17.236882 17.236882 62000 -2083.9775 -2083.9775 -2155.734 -2155.734 277.70515 277.70515 82984.971 82984.971 319.88748 319.88748 Loop time of 5.11397 on 1 procs for 1000 steps with 2000 atoms Performance: 16.895 ns/day, 1.421 hours/ns, 195.543 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7534 | 4.7534 | 4.7534 | 0.0 | 92.95 Neigh | 0.14055 | 0.14055 | 0.14055 | 0.0 | 2.75 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19121 | 0.19121 | 0.19121 | 0.0 | 3.74 Other | | 0.009759 | | | 0.19 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: 99086 ave 99086 max 99086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99086 Ave neighs/atom = 49.543 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.612563575881, Press = 0.0228828614367525 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -2083.9775 -2083.9775 -2155.734 -2155.734 277.70515 277.70515 82984.971 82984.971 319.88748 319.88748 63000 -2087.5966 -2087.5966 -2158.1054 -2158.1054 272.87648 272.87648 83788.451 83788.451 -562.75055 -562.75055 Loop time of 4.98699 on 1 procs for 1000 steps with 2000 atoms Performance: 17.325 ns/day, 1.385 hours/ns, 200.522 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6095 | 4.6095 | 4.6095 | 0.0 | 92.43 Neigh | 0.11815 | 0.11815 | 0.11815 | 0.0 | 2.37 Comm | 0.059542 | 0.059542 | 0.059542 | 0.0 | 1.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16994 | 0.16994 | 0.16994 | 0.0 | 3.41 Other | | 0.02981 | | | 0.60 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: 98154 ave 98154 max 98154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98154 Ave neighs/atom = 49.077 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.572406015543, Press = -0.0777250460341618 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -2087.5966 -2087.5966 -2158.1054 -2158.1054 272.87648 272.87648 83788.451 83788.451 -562.75055 -562.75055 64000 -2084.6444 -2084.6444 -2155.059 -2155.059 272.51183 272.51183 83100.247 83100.247 160.78318 160.78318 Loop time of 4.62494 on 1 procs for 1000 steps with 2000 atoms Performance: 18.681 ns/day, 1.285 hours/ns, 216.219 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1336 | 4.1336 | 4.1336 | 0.0 | 89.38 Neigh | 0.044414 | 0.044414 | 0.044414 | 0.0 | 0.96 Comm | 0.068884 | 0.068884 | 0.068884 | 0.0 | 1.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36824 | 0.36824 | 0.36824 | 0.0 | 7.96 Other | | 0.009789 | | | 0.21 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: 98978 ave 98978 max 98978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98978 Ave neighs/atom = 49.489 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.578914339586, Press = 0.28291761312212 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -2084.6444 -2084.6444 -2155.059 -2155.059 272.51183 272.51183 83100.247 83100.247 160.78318 160.78318 65000 -2085.4036 -2085.4036 -2155.0326 -2155.0326 269.47125 269.47125 83294.076 83294.076 8.2496802 8.2496802 Loop time of 5.22596 on 1 procs for 1000 steps with 2000 atoms Performance: 16.533 ns/day, 1.452 hours/ns, 191.353 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8642 | 4.8642 | 4.8642 | 0.0 | 93.08 Neigh | 0.16208 | 0.16208 | 0.16208 | 0.0 | 3.10 Comm | 0.039172 | 0.039172 | 0.039172 | 0.0 | 0.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1507 | 0.1507 | 0.1507 | 0.0 | 2.88 Other | | 0.009723 | | | 0.19 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: 98568 ave 98568 max 98568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98568 Ave neighs/atom = 49.284 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.578969913635, Press = 0.0129385718235125 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -2085.4036 -2085.4036 -2155.0326 -2155.0326 269.47125 269.47125 83294.076 83294.076 8.2496802 8.2496802 66000 -2086.5161 -2086.5161 -2156.1358 -2156.1358 269.43546 269.43546 83207.951 83207.951 66.33486 66.33486 Loop time of 5.28815 on 1 procs for 1000 steps with 2000 atoms Performance: 16.338 ns/day, 1.469 hours/ns, 189.102 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9255 | 4.9255 | 4.9255 | 0.0 | 93.14 Neigh | 0.081724 | 0.081724 | 0.081724 | 0.0 | 1.55 Comm | 0.059173 | 0.059173 | 0.059173 | 0.0 | 1.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21174 | 0.21174 | 0.21174 | 0.0 | 4.00 Other | | 0.01 | | | 0.19 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: 99004 ave 99004 max 99004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99004 Ave neighs/atom = 49.502 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.600911038597, Press = 0.199008032690823 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -2086.5161 -2086.5161 -2156.1358 -2156.1358 269.43546 269.43546 83207.951 83207.951 66.33486 66.33486 67000 -2087.385 -2087.385 -2154.4972 -2154.4972 259.73113 259.73113 83403.016 83403.016 -87.832282 -87.832282 Loop time of 4.83983 on 1 procs for 1000 steps with 2000 atoms Performance: 17.852 ns/day, 1.344 hours/ns, 206.619 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5177 | 4.5177 | 4.5177 | 0.0 | 93.34 Neigh | 0.082525 | 0.082525 | 0.082525 | 0.0 | 1.71 Comm | 0.019064 | 0.019064 | 0.019064 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.21073 | 0.21073 | 0.21073 | 0.0 | 4.35 Other | | 0.009795 | | | 0.20 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: 98112 ave 98112 max 98112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98112 Ave neighs/atom = 49.056 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.582433867497, Press = -0.231890189081042 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -2087.385 -2087.385 -2154.4972 -2154.4972 259.73113 259.73113 83403.016 83403.016 -87.832282 -87.832282 68000 -2087.1728 -2087.1728 -2158.0391 -2158.0391 274.25968 274.25968 83488.88 83488.88 -196.61387 -196.61387 Loop time of 5.07142 on 1 procs for 1000 steps with 2000 atoms Performance: 17.037 ns/day, 1.409 hours/ns, 197.184 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6553 | 4.6553 | 4.6553 | 0.0 | 91.80 Neigh | 0.066108 | 0.066108 | 0.066108 | 0.0 | 1.30 Comm | 0.089276 | 0.089276 | 0.089276 | 0.0 | 1.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23078 | 0.23078 | 0.23078 | 0.0 | 4.55 Other | | 0.02988 | | | 0.59 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: 98726 ave 98726 max 98726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98726 Ave neighs/atom = 49.363 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.534357126528, Press = 0.164930811777462 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -2087.1728 -2087.1728 -2158.0391 -2158.0391 274.25968 274.25968 83488.88 83488.88 -196.61387 -196.61387 69000 -2086.4749 -2086.4749 -2156.6907 -2156.6907 271.74242 271.74242 82805.14 82805.14 515.9081 515.9081 Loop time of 4.81193 on 1 procs for 1000 steps with 2000 atoms Performance: 17.955 ns/day, 1.337 hours/ns, 207.817 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.541 | 4.541 | 4.541 | 0.0 | 94.37 Neigh | 0.071617 | 0.071617 | 0.071617 | 0.0 | 1.49 Comm | 0.039268 | 0.039268 | 0.039268 | 0.0 | 0.82 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15028 | 0.15028 | 0.15028 | 0.0 | 3.12 Other | | 0.009772 | | | 0.20 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: 99344 ave 99344 max 99344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99344 Ave neighs/atom = 49.672 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.534286911865, Press = 0.191041328262703 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -2086.4749 -2086.4749 -2156.6907 -2156.6907 271.74242 271.74242 82805.14 82805.14 515.9081 515.9081 70000 -2088.2299 -2088.2299 -2157.7792 -2157.7792 269.16288 269.16288 83476.43 83476.43 -154.16823 -154.16823 Loop time of 4.90505 on 1 procs for 1000 steps with 2000 atoms Performance: 17.614 ns/day, 1.363 hours/ns, 203.871 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6067 | 4.6067 | 4.6067 | 0.0 | 93.92 Neigh | 0.040278 | 0.040278 | 0.040278 | 0.0 | 0.82 Comm | 0.058992 | 0.058992 | 0.058992 | 0.0 | 1.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18946 | 0.18946 | 0.18946 | 0.0 | 3.86 Other | | 0.009626 | | | 0.20 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: 98292 ave 98292 max 98292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98292 Ave neighs/atom = 49.146 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.553922574211, Press = -0.213815559874122 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -2088.2299 -2088.2299 -2157.7792 -2157.7792 269.16288 269.16288 83476.43 83476.43 -154.16823 -154.16823 71000 -2086.2164 -2086.2164 -2156.544 -2156.544 272.17506 272.17506 83409.354 83409.354 -180.53862 -180.53862 Loop time of 4.93511 on 1 procs for 1000 steps with 2000 atoms Performance: 17.507 ns/day, 1.371 hours/ns, 202.630 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.614 | 4.614 | 4.614 | 0.0 | 93.49 Neigh | 0.083381 | 0.083381 | 0.083381 | 0.0 | 1.69 Comm | 0.038848 | 0.038848 | 0.038848 | 0.0 | 0.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16916 | 0.16916 | 0.16916 | 0.0 | 3.43 Other | | 0.02973 | | | 0.60 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: 98704 ave 98704 max 98704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98704 Ave neighs/atom = 49.352 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.554663955062, Press = 0.250789764773621 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -2086.2164 -2086.2164 -2156.544 -2156.544 272.17506 272.17506 83409.354 83409.354 -180.53862 -180.53862 72000 -2088.6345 -2088.6345 -2156.9765 -2156.9765 264.49068 264.49068 82769.926 82769.926 427.50867 427.50867 Loop time of 5.05453 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 | 4.7345 | 4.7345 | 4.7345 | 0.0 | 93.67 Neigh | 0.062748 | 0.062748 | 0.062748 | 0.0 | 1.24 Comm | 0.079169 | 0.079169 | 0.079169 | 0.0 | 1.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16843 | 0.16843 | 0.16843 | 0.0 | 3.33 Other | | 0.009646 | | | 0.19 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: 99704 ave 99704 max 99704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99704 Ave neighs/atom = 49.852 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.520553351243, Press = 0.203347006763805 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -2088.6345 -2088.6345 -2156.9765 -2156.9765 264.49068 264.49068 82769.926 82769.926 427.50867 427.50867 73000 -2087.7618 -2087.7618 -2156.4186 -2156.4186 265.70882 265.70882 83451.185 83451.185 -238.42842 -238.42842 Loop time of 4.78513 on 1 procs for 1000 steps with 2000 atoms Performance: 18.056 ns/day, 1.329 hours/ns, 208.981 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4818 | 4.4818 | 4.4818 | 0.0 | 93.66 Neigh | 0.10361 | 0.10361 | 0.10361 | 0.0 | 2.17 Comm | 0.039117 | 0.039117 | 0.039117 | 0.0 | 0.82 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.11084 | 0.11084 | 0.11084 | 0.0 | 2.32 Other | | 0.04968 | | | 1.04 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: 98144 ave 98144 max 98144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98144 Ave neighs/atom = 49.072 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.532294542005, Press = -0.089784698681588 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -2087.7618 -2087.7618 -2156.4186 -2156.4186 265.70882 265.70882 83451.185 83451.185 -238.42842 -238.42842 74000 -2083.9591 -2083.9591 -2155.8172 -2155.8172 278.0985 278.0985 83204.041 83204.041 53.655284 53.655284 Loop time of 4.89779 on 1 procs for 1000 steps with 2000 atoms Performance: 17.641 ns/day, 1.360 hours/ns, 204.174 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5043 | 4.5043 | 4.5043 | 0.0 | 91.97 Neigh | 0.10384 | 0.10384 | 0.10384 | 0.0 | 2.12 Comm | 0.039207 | 0.039207 | 0.039207 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21052 | 0.21052 | 0.21052 | 0.0 | 4.30 Other | | 0.03992 | | | 0.82 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: 98678 ave 98678 max 98678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98678 Ave neighs/atom = 49.339 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.524213327318, Press = 0.106147800112842 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -2083.9591 -2083.9591 -2155.8172 -2155.8172 278.0985 278.0985 83204.041 83204.041 53.655284 53.655284 75000 -2086.6297 -2086.6297 -2158.5438 -2158.5438 278.3148 278.3148 83518.326 83518.326 -244.61368 -244.61368 Loop time of 4.67113 on 1 procs for 1000 steps with 2000 atoms Performance: 18.497 ns/day, 1.298 hours/ns, 214.081 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3014 | 4.3014 | 4.3014 | 0.0 | 92.08 Neigh | 0.099845 | 0.099845 | 0.099845 | 0.0 | 2.14 Comm | 0.049286 | 0.049286 | 0.049286 | 0.0 | 1.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19076 | 0.19076 | 0.19076 | 0.0 | 4.08 Other | | 0.02983 | | | 0.64 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: 98692 ave 98692 max 98692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98692 Ave neighs/atom = 49.346 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.543038002806, Press = 0.0472302430479231 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -2086.6297 -2086.6297 -2158.5438 -2158.5438 278.3148 278.3148 83518.326 83518.326 -244.61368 -244.61368 76000 -2085.0708 -2085.0708 -2156.9752 -2156.9752 278.27718 278.27718 82909.581 82909.581 377.88476 377.88476 Loop time of 5.12304 on 1 procs for 1000 steps with 2000 atoms Performance: 16.865 ns/day, 1.423 hours/ns, 195.197 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7146 | 4.7146 | 4.7146 | 0.0 | 92.03 Neigh | 0.087091 | 0.087091 | 0.087091 | 0.0 | 1.70 Comm | 0.039438 | 0.039438 | 0.039438 | 0.0 | 0.77 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27191 | 0.27191 | 0.27191 | 0.0 | 5.31 Other | | 0.009943 | | | 0.19 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: 99386 ave 99386 max 99386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99386 Ave neighs/atom = 49.693 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.502894557333, Press = 0.417566767790134 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -2085.0708 -2085.0708 -2156.9752 -2156.9752 278.27718 278.27718 82909.581 82909.581 377.88476 377.88476 77000 -2087.8142 -2087.8142 -2157.925 -2157.925 271.33605 271.33605 83215.369 83215.369 13.380483 13.380483 Loop time of 5.15209 on 1 procs for 1000 steps with 2000 atoms Performance: 16.770 ns/day, 1.431 hours/ns, 194.096 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5571 | 4.5571 | 4.5571 | 0.0 | 88.45 Neigh | 0.12452 | 0.12452 | 0.12452 | 0.0 | 2.42 Comm | 0.08936 | 0.08936 | 0.08936 | 0.0 | 1.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3513 | 0.3513 | 0.3513 | 0.0 | 6.82 Other | | 0.02973 | | | 0.58 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: 98712 ave 98712 max 98712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98712 Ave neighs/atom = 49.356 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.495564195556, Press = -0.10660528795591 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -2087.8142 -2087.8142 -2157.925 -2157.925 271.33605 271.33605 83215.369 83215.369 13.380483 13.380483 78000 -2084.8387 -2084.8387 -2155.9101 -2155.9101 275.0537 275.0537 83065.446 83065.446 162.65714 162.65714 Loop time of 5.11356 on 1 procs for 1000 steps with 2000 atoms Performance: 16.896 ns/day, 1.420 hours/ns, 195.559 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.767 | 4.767 | 4.767 | 0.0 | 93.22 Neigh | 0.12692 | 0.12692 | 0.12692 | 0.0 | 2.48 Comm | 0.059122 | 0.059122 | 0.059122 | 0.0 | 1.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 2.95 Other | | 0.009832 | | | 0.19 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: 99264 ave 99264 max 99264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99264 Ave neighs/atom = 49.632 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.530204285656, Press = 0.169483986644641 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -2084.8387 -2084.8387 -2155.9101 -2155.9101 275.0537 275.0537 83065.446 83065.446 162.65714 162.65714 79000 -2086.6795 -2086.6795 -2158.6328 -2158.6328 278.46653 278.46653 83007.531 83007.531 220.6743 220.6743 Loop time of 4.98927 on 1 procs for 1000 steps with 2000 atoms Performance: 17.317 ns/day, 1.386 hours/ns, 200.430 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.547 | 4.547 | 4.547 | 0.0 | 91.14 Neigh | 0.12155 | 0.12155 | 0.12155 | 0.0 | 2.44 Comm | 0.019515 | 0.019515 | 0.019515 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27125 | 0.27125 | 0.27125 | 0.0 | 5.44 Other | | 0.02994 | | | 0.60 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: 99002 ave 99002 max 99002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99002 Ave neighs/atom = 49.501 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.51605299922, Press = -0.0405617229664105 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -2086.6795 -2086.6795 -2158.6328 -2158.6328 278.46653 278.46653 83007.531 83007.531 220.6743 220.6743 80000 -2085.7589 -2085.7589 -2155.1887 -2155.1887 268.7005 268.7005 83594.724 83594.724 -289.00902 -289.00902 Loop time of 5.05571 on 1 procs for 1000 steps with 2000 atoms Performance: 17.090 ns/day, 1.404 hours/ns, 197.796 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5994 | 4.5994 | 4.5994 | 0.0 | 90.97 Neigh | 0.12233 | 0.12233 | 0.12233 | 0.0 | 2.42 Comm | 0.094448 | 0.094448 | 0.094448 | 0.0 | 1.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18978 | 0.18978 | 0.18978 | 0.0 | 3.75 Other | | 0.04977 | | | 0.98 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: 98356 ave 98356 max 98356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98356 Ave neighs/atom = 49.178 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.491669361019, Press = -0.0585103570815438 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -2085.7589 -2085.7589 -2155.1887 -2155.1887 268.7005 268.7005 83594.724 83594.724 -289.00902 -289.00902 81000 -2085.9484 -2085.9484 -2157.4582 -2157.4582 276.75029 276.75029 83149.245 83149.245 119.11672 119.11672 Loop time of 4.95092 on 1 procs for 1000 steps with 2000 atoms Performance: 17.451 ns/day, 1.375 hours/ns, 201.983 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7021 | 4.7021 | 4.7021 | 0.0 | 94.97 Neigh | 0.067617 | 0.067617 | 0.067617 | 0.0 | 1.37 Comm | 0.019175 | 0.019175 | 0.019175 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 3.05 Other | | 0.01105 | | | 0.22 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: 99278 ave 99278 max 99278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99278 Ave neighs/atom = 49.639 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.495664939769, Press = 0.371650016562088 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -2085.9484 -2085.9484 -2157.4582 -2157.4582 276.75029 276.75029 83149.245 83149.245 119.11672 119.11672 82000 -2085.397 -2085.397 -2154.6829 -2154.6829 268.14353 268.14353 83152.358 83152.358 116.63254 116.63254 Loop time of 4.9859 on 1 procs for 1000 steps with 2000 atoms Performance: 17.329 ns/day, 1.385 hours/ns, 200.566 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.574 | 4.574 | 4.574 | 0.0 | 91.74 Neigh | 0.066119 | 0.066119 | 0.066119 | 0.0 | 1.33 Comm | 0.059434 | 0.059434 | 0.059434 | 0.0 | 1.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2564 | 0.2564 | 0.2564 | 0.0 | 5.14 Other | | 0.02991 | | | 0.60 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: 98372 ave 98372 max 98372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98372 Ave neighs/atom = 49.186 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.481545160493, Press = -0.155298391938457 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -2085.397 -2085.397 -2154.6829 -2154.6829 268.14353 268.14353 83152.358 83152.358 116.63254 116.63254 83000 -2088.0431 -2088.0431 -2157.7925 -2157.7925 269.93733 269.93733 83414.237 83414.237 -129.14634 -129.14634 Loop time of 4.9667 on 1 procs for 1000 steps with 2000 atoms Performance: 17.396 ns/day, 1.380 hours/ns, 201.341 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5522 | 4.5522 | 4.5522 | 0.0 | 91.65 Neigh | 0.084687 | 0.084687 | 0.084687 | 0.0 | 1.71 Comm | 0.059193 | 0.059193 | 0.059193 | 0.0 | 1.19 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.26069 | 0.26069 | 0.26069 | 0.0 | 5.25 Other | | 0.009889 | | | 0.20 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: 98588 ave 98588 max 98588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98588 Ave neighs/atom = 49.294 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.492085691366, Press = 0.173614048996334 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -2088.0431 -2088.0431 -2157.7925 -2157.7925 269.93733 269.93733 83414.237 83414.237 -129.14634 -129.14634 84000 -2083.7912 -2083.7912 -2156.442 -2156.442 281.16634 281.16634 83069.12 83069.12 193.11559 193.11559 Loop time of 5.3915 on 1 procs for 1000 steps with 2000 atoms Performance: 16.025 ns/day, 1.498 hours/ns, 185.477 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.88 | 4.88 | 4.88 | 0.0 | 90.51 Neigh | 0.12187 | 0.12187 | 0.12187 | 0.0 | 2.26 Comm | 0.039192 | 0.039192 | 0.039192 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.32047 | 0.32047 | 0.32047 | 0.0 | 5.94 Other | | 0.02992 | | | 0.55 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: 99268 ave 99268 max 99268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99268 Ave neighs/atom = 49.634 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.489012551712, Press = 0.123715283986154 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -2083.7912 -2083.7912 -2156.442 -2156.442 281.16634 281.16634 83069.12 83069.12 193.11559 193.11559 85000 -2083.3069 -2083.3069 -2154.0808 -2154.0808 273.90245 273.90245 83361.171 83361.171 -11.670972 -11.670972 Loop time of 4.61756 on 1 procs for 1000 steps with 2000 atoms Performance: 18.711 ns/day, 1.283 hours/ns, 216.564 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3301 | 4.3301 | 4.3301 | 0.0 | 93.77 Neigh | 0.059395 | 0.059395 | 0.059395 | 0.0 | 1.29 Comm | 0.038939 | 0.038939 | 0.038939 | 0.0 | 0.84 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1795 | 0.1795 | 0.1795 | 0.0 | 3.89 Other | | 0.009598 | | | 0.21 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: 98368 ave 98368 max 98368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98368 Ave neighs/atom = 49.184 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.484019450566, Press = 0.0426917552963395 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -2083.3069 -2083.3069 -2154.0808 -2154.0808 273.90245 273.90245 83361.171 83361.171 -11.670972 -11.670972 86000 -2087.0345 -2087.0345 -2157.4728 -2157.4728 272.60359 272.60359 83469.803 83469.803 -308.07749 -308.07749 Loop time of 5.14698 on 1 procs for 1000 steps with 2000 atoms Performance: 16.787 ns/day, 1.430 hours/ns, 194.289 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7546 | 4.7546 | 4.7546 | 0.0 | 92.38 Neigh | 0.12221 | 0.12221 | 0.12221 | 0.0 | 2.37 Comm | 0.039207 | 0.039207 | 0.039207 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1811 | 0.1811 | 0.1811 | 0.0 | 3.52 Other | | 0.04987 | | | 0.97 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: 98660 ave 98660 max 98660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98660 Ave neighs/atom = 49.33 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.482466244069, Press = 0.117592907456697 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -2087.0345 -2087.0345 -2157.4728 -2157.4728 272.60359 272.60359 83469.803 83469.803 -308.07749 -308.07749 87000 -2087.0991 -2087.0991 -2157.5551 -2157.5551 272.67202 272.67202 82872.365 82872.365 332.63769 332.63769 Loop time of 4.87957 on 1 procs for 1000 steps with 2000 atoms Performance: 17.706 ns/day, 1.355 hours/ns, 204.936 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4959 | 4.4959 | 4.4959 | 0.0 | 92.14 Neigh | 0.16465 | 0.16465 | 0.16465 | 0.0 | 3.37 Comm | 0.018955 | 0.018955 | 0.018955 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19037 | 0.19037 | 0.19037 | 0.0 | 3.90 Other | | 0.009673 | | | 0.20 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: 99852 ave 99852 max 99852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99852 Ave neighs/atom = 49.926 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.468579102387, Press = 0.503674209525392 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -2087.0991 -2087.0991 -2157.5551 -2157.5551 272.67202 272.67202 82872.365 82872.365 332.63769 332.63769 88000 -2083.4494 -2083.4494 -2152.7795 -2152.7795 268.31467 268.31467 83423.672 83423.672 -94.056719 -94.056719 Loop time of 5.39549 on 1 procs for 1000 steps with 2000 atoms Performance: 16.013 ns/day, 1.499 hours/ns, 185.340 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0545 | 5.0545 | 5.0545 | 0.0 | 93.68 Neigh | 0.080931 | 0.080931 | 0.080931 | 0.0 | 1.50 Comm | 0.019228 | 0.019228 | 0.019228 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19104 | 0.19104 | 0.19104 | 0.0 | 3.54 Other | | 0.04981 | | | 0.92 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: 97962 ave 97962 max 97962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97962 Ave neighs/atom = 48.981 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.470287542178, Press = -0.0572873414381008 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -2083.4494 -2083.4494 -2152.7795 -2152.7795 268.31467 268.31467 83423.672 83423.672 -94.056719 -94.056719 89000 -2087.2056 -2087.2056 -2155.4234 -2155.4234 264.00966 264.00966 83269.842 83269.842 -51.762917 -51.762917 Loop time of 5.1449 on 1 procs for 1000 steps with 2000 atoms Performance: 16.793 ns/day, 1.429 hours/ns, 194.367 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6719 | 4.6719 | 4.6719 | 0.0 | 90.81 Neigh | 0.10244 | 0.10244 | 0.10244 | 0.0 | 1.99 Comm | 0.039205 | 0.039205 | 0.039205 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32137 | 0.32137 | 0.32137 | 0.0 | 6.25 Other | | 0.009967 | | | 0.19 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: 98912 ave 98912 max 98912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98912 Ave neighs/atom = 49.456 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.474086542892, Press = 0.122071182101573 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -2087.2056 -2087.2056 -2155.4234 -2155.4234 264.00966 264.00966 83269.842 83269.842 -51.762917 -51.762917 90000 -2090.6229 -2090.6229 -2159.4782 -2159.4782 266.4774 266.4774 83340.245 83340.245 -117.90168 -117.90168 Loop time of 5.08987 on 1 procs for 1000 steps with 2000 atoms Performance: 16.975 ns/day, 1.414 hours/ns, 196.469 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7001 | 4.7001 | 4.7001 | 0.0 | 92.34 Neigh | 0.091276 | 0.091276 | 0.091276 | 0.0 | 1.79 Comm | 0.069114 | 0.069114 | 0.069114 | 0.0 | 1.36 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.2197 | 0.2197 | 0.2197 | 0.0 | 4.32 Other | | 0.009603 | | | 0.19 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: 98654 ave 98654 max 98654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98654 Ave neighs/atom = 49.327 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.454465467396, Press = 0.10250046744939 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -2090.6229 -2090.6229 -2159.4782 -2159.4782 266.4774 266.4774 83340.245 83340.245 -117.90168 -117.90168 91000 -2086.0513 -2086.0513 -2157.1757 -2157.1757 275.25898 275.25898 82735.913 82735.913 540.24307 540.24307 Loop time of 4.98931 on 1 procs for 1000 steps with 2000 atoms Performance: 17.317 ns/day, 1.386 hours/ns, 200.429 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5425 | 4.5425 | 4.5425 | 0.0 | 91.04 Neigh | 0.12418 | 0.12418 | 0.12418 | 0.0 | 2.49 Comm | 0.06188 | 0.06188 | 0.06188 | 0.0 | 1.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24094 | 0.24094 | 0.24094 | 0.0 | 4.83 Other | | 0.0198 | | | 0.40 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: 99856 ave 99856 max 99856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99856 Ave neighs/atom = 49.928 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.456622856432, Press = 0.362066896214676 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -2086.0513 -2086.0513 -2157.1757 -2157.1757 275.25898 275.25898 82735.913 82735.913 540.24307 540.24307 92000 -2084.0573 -2084.0573 -2154.536 -2154.536 272.75975 272.75975 83392.908 83392.908 -153.14991 -153.14991 Loop time of 5.04217 on 1 procs for 1000 steps with 2000 atoms Performance: 17.135 ns/day, 1.401 hours/ns, 198.327 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7173 | 4.7173 | 4.7173 | 0.0 | 93.56 Neigh | 0.064568 | 0.064568 | 0.064568 | 0.0 | 1.28 Comm | 0.039118 | 0.039118 | 0.039118 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19134 | 0.19134 | 0.19134 | 0.0 | 3.79 Other | | 0.02983 | | | 0.59 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: 98066 ave 98066 max 98066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98066 Ave neighs/atom = 49.033 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.449429458616, Press = -0.018503290152825 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -2084.0573 -2084.0573 -2154.536 -2154.536 272.75975 272.75975 83392.908 83392.908 -153.14991 -153.14991 93000 -2083.6186 -2083.6186 -2156.5137 -2156.5137 282.11159 282.11159 83380.353 83380.353 -70.153311 -70.153311 Loop time of 4.97416 on 1 procs for 1000 steps with 2000 atoms Performance: 17.370 ns/day, 1.382 hours/ns, 201.039 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 | 4.6199 | 4.6199 | 4.6199 | 0.0 | 92.88 Neigh | 0.064091 | 0.064091 | 0.064091 | 0.0 | 1.29 Comm | 0.019746 | 0.019746 | 0.019746 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23061 | 0.23061 | 0.23061 | 0.0 | 4.64 Other | | 0.03983 | | | 0.80 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: 98476 ave 98476 max 98476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98476 Ave neighs/atom = 49.238 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.452982754027, Press = 0.199984171982767 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -2083.6186 -2083.6186 -2156.5137 -2156.5137 282.11159 282.11159 83380.353 83380.353 -70.153311 -70.153311 94000 -2083.8402 -2083.8402 -2157.8062 -2157.8062 286.2559 286.2559 83103.695 83103.695 284.43634 284.43634 Loop time of 4.12262 on 1 procs for 1000 steps with 2000 atoms Performance: 20.958 ns/day, 1.145 hours/ns, 242.564 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7654 | 3.7654 | 3.7654 | 0.0 | 91.34 Neigh | 0.087814 | 0.087814 | 0.087814 | 0.0 | 2.13 Comm | 0.039104 | 0.039104 | 0.039104 | 0.0 | 0.95 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20052 | 0.20052 | 0.20052 | 0.0 | 4.86 Other | | 0.02971 | | | 0.72 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: 99346 ave 99346 max 99346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99346 Ave neighs/atom = 49.673 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.438354117126, Press = 0.0520762053557504 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -2083.8402 -2083.8402 -2157.8062 -2157.8062 286.2559 286.2559 83103.695 83103.695 284.43634 284.43634 95000 -2085.9269 -2085.9269 -2158.2498 -2158.2498 279.89677 279.89677 83285.408 83285.408 19.79888 19.79888 Loop time of 5.06645 on 1 procs for 1000 steps with 2000 atoms Performance: 17.053 ns/day, 1.407 hours/ns, 197.377 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7285 | 4.7285 | 4.7285 | 0.0 | 93.33 Neigh | 0.067446 | 0.067446 | 0.067446 | 0.0 | 1.33 Comm | 0.079502 | 0.079502 | 0.079502 | 0.0 | 1.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16109 | 0.16109 | 0.16109 | 0.0 | 3.18 Other | | 0.02985 | | | 0.59 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: 98754 ave 98754 max 98754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98754 Ave neighs/atom = 49.377 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.421367011463, Press = 0.0240393942875349 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -2085.9269 -2085.9269 -2158.2498 -2158.2498 279.89677 279.89677 83285.408 83285.408 19.79888 19.79888 96000 -2085.7192 -2085.7192 -2157.3751 -2157.3751 277.31592 277.31592 83115.679 83115.679 147.55274 147.55274 Loop time of 5.15869 on 1 procs for 1000 steps with 2000 atoms Performance: 16.748 ns/day, 1.433 hours/ns, 193.848 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6646 | 4.6646 | 4.6646 | 0.0 | 90.42 Neigh | 0.12387 | 0.12387 | 0.12387 | 0.0 | 2.40 Comm | 0.13936 | 0.13936 | 0.13936 | 0.0 | 2.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22086 | 0.22086 | 0.22086 | 0.0 | 4.28 Other | | 0.009936 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2940 ave 2940 max 2940 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: 98960 ave 98960 max 98960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98960 Ave neighs/atom = 49.48 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.414225757334, Press = 0.139208624064949 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -2085.7192 -2085.7192 -2157.3751 -2157.3751 277.31592 277.31592 83115.679 83115.679 147.55274 147.55274 97000 -2082.0396 -2082.0396 -2153.511 -2153.511 276.6015 276.6015 83180.659 83180.659 86.40239 86.40239 Loop time of 4.85297 on 1 procs for 1000 steps with 2000 atoms Performance: 17.804 ns/day, 1.348 hours/ns, 206.059 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4291 | 4.4291 | 4.4291 | 0.0 | 91.26 Neigh | 0.1037 | 0.1037 | 0.1037 | 0.0 | 2.14 Comm | 0.039034 | 0.039034 | 0.039034 | 0.0 | 0.80 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23092 | 0.23092 | 0.23092 | 0.0 | 4.76 Other | | 0.05022 | | | 1.03 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: 98582 ave 98582 max 98582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98582 Ave neighs/atom = 49.291 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.439509299588, Press = 0.124846253538899 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -2082.0396 -2082.0396 -2153.511 -2153.511 276.6015 276.6015 83180.659 83180.659 86.40239 86.40239 98000 -2085.351 -2085.351 -2155.9964 -2155.9964 273.40502 273.40502 83562.888 83562.888 -266.26158 -266.26158 Loop time of 5.07673 on 1 procs for 1000 steps with 2000 atoms Performance: 17.019 ns/day, 1.410 hours/ns, 196.977 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6942 | 4.6942 | 4.6942 | 0.0 | 92.47 Neigh | 0.12376 | 0.12376 | 0.12376 | 0.0 | 2.44 Comm | 0.058919 | 0.058919 | 0.058919 | 0.0 | 1.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19 | 0.19 | 0.19 | 0.0 | 3.74 Other | | 0.009804 | | | 0.19 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: 98636 ave 98636 max 98636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98636 Ave neighs/atom = 49.318 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.451163048927, Press = 0.177204201401202 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -2085.351 -2085.351 -2155.9964 -2155.9964 273.40502 273.40502 83562.888 83562.888 -266.26158 -266.26158 99000 -2087.3098 -2087.3098 -2157.8141 -2157.8141 272.859 272.859 82986.856 82986.856 251.9637 251.9637 Loop time of 4.9332 on 1 procs for 1000 steps with 2000 atoms Performance: 17.514 ns/day, 1.370 hours/ns, 202.708 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5411 | 4.5411 | 4.5411 | 0.0 | 92.05 Neigh | 0.12066 | 0.12066 | 0.12066 | 0.0 | 2.45 Comm | 0.02918 | 0.02918 | 0.02918 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19655 | 0.19655 | 0.19655 | 0.0 | 3.98 Other | | 0.04571 | | | 0.93 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: 98938 ave 98938 max 98938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98938 Ave neighs/atom = 49.469 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.436818710548, Press = 0.143794629226845 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -2087.3098 -2087.3098 -2157.8141 -2157.8141 272.859 272.859 82986.856 82986.856 251.9637 251.9637 100000 -2085.7215 -2085.7215 -2155.4244 -2155.4244 269.75734 269.75734 83674.067 83674.067 -415.17655 -415.17655 Loop time of 5.18629 on 1 procs for 1000 steps with 2000 atoms Performance: 16.659 ns/day, 1.441 hours/ns, 192.816 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8129 | 4.8129 | 4.8129 | 0.0 | 92.80 Neigh | 0.081339 | 0.081339 | 0.081339 | 0.0 | 1.57 Comm | 0.079943 | 0.079943 | 0.079943 | 0.0 | 1.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18182 | 0.18182 | 0.18182 | 0.0 | 3.51 Other | | 0.03027 | | | 0.58 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: 97968 ave 97968 max 97968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97968 Ave neighs/atom = 48.984 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.450983991323, Press = -0.120132687332421 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -2085.7215 -2085.7215 -2155.4244 -2155.4244 269.75734 269.75734 83674.067 83674.067 -415.17655 -415.17655 101000 -2089.0749 -2089.0749 -2157.2715 -2157.2715 263.92778 263.92778 83206.315 83206.315 62.270638 62.270638 Loop time of 5.013 on 1 procs for 1000 steps with 2000 atoms Performance: 17.235 ns/day, 1.392 hours/ns, 199.481 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6015 | 4.6015 | 4.6015 | 0.0 | 91.79 Neigh | 0.12223 | 0.12223 | 0.12223 | 0.0 | 2.44 Comm | 0.039395 | 0.039395 | 0.039395 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23996 | 0.23996 | 0.23996 | 0.0 | 4.79 Other | | 0.009921 | | | 0.20 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: 99198 ave 99198 max 99198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99198 Ave neighs/atom = 49.599 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.427607061065, Press = 0.221037355408671 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -2089.0749 -2089.0749 -2157.2715 -2157.2715 263.92778 263.92778 83206.315 83206.315 62.270638 62.270638 102000 -2085.5451 -2085.5451 -2155.8715 -2155.8715 272.17018 272.17018 83338.043 83338.043 -88.718293 -88.718293 Loop time of 4.77383 on 1 procs for 1000 steps with 2000 atoms Performance: 18.099 ns/day, 1.326 hours/ns, 209.476 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4266 | 4.4266 | 4.4266 | 0.0 | 92.73 Neigh | 0.084252 | 0.084252 | 0.084252 | 0.0 | 1.76 Comm | 0.05961 | 0.05961 | 0.05961 | 0.0 | 1.25 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.17336 | 0.17336 | 0.17336 | 0.0 | 3.63 Other | | 0.03 | | | 0.63 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: 98590 ave 98590 max 98590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98590 Ave neighs/atom = 49.295 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.404920260568, Press = -0.00879869133194583 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -2085.5451 -2085.5451 -2155.8715 -2155.8715 272.17018 272.17018 83338.043 83338.043 -88.718293 -88.718293 103000 -2082.3594 -2082.3594 -2156.2144 -2156.2144 285.82656 285.82656 83433.706 83433.706 -87.978309 -87.978309 Loop time of 4.84428 on 1 procs for 1000 steps with 2000 atoms Performance: 17.835 ns/day, 1.346 hours/ns, 206.429 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 | 4.5017 | 4.5017 | 4.5017 | 0.0 | 92.93 Neigh | 0.082923 | 0.082923 | 0.082923 | 0.0 | 1.71 Comm | 0.039156 | 0.039156 | 0.039156 | 0.0 | 0.81 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13051 | 0.13051 | 0.13051 | 0.0 | 2.69 Other | | 0.08998 | | | 1.86 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: 98660 ave 98660 max 98660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98660 Ave neighs/atom = 49.33 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.422742609343, Press = 0.130646109275985 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -2082.3594 -2082.3594 -2156.2144 -2156.2144 285.82656 285.82656 83433.706 83433.706 -87.978309 -87.978309 104000 -2086.9963 -2086.9963 -2157.3968 -2157.3968 272.45685 272.45685 83236.253 83236.253 114.71598 114.71598 Loop time of 4.83086 on 1 procs for 1000 steps with 2000 atoms Performance: 17.885 ns/day, 1.342 hours/ns, 207.002 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 | 4.5072 | 4.5072 | 4.5072 | 0.0 | 93.30 Neigh | 0.12447 | 0.12447 | 0.12447 | 0.0 | 2.58 Comm | 0.03921 | 0.03921 | 0.03921 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 3.11 Other | | 0.009781 | | | 0.20 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: 98894 ave 98894 max 98894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98894 Ave neighs/atom = 49.447 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.426332963917, Press = 0.0460761798674517 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -2086.9963 -2086.9963 -2157.3968 -2157.3968 272.45685 272.45685 83236.253 83236.253 114.71598 114.71598 105000 -2084.4882 -2084.4882 -2154.9861 -2154.9861 272.83399 272.83399 83686.11 83686.11 -418.12241 -418.12241 Loop time of 4.92668 on 1 procs for 1000 steps with 2000 atoms Performance: 17.537 ns/day, 1.369 hours/ns, 202.976 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4435 | 4.4435 | 4.4435 | 0.0 | 90.19 Neigh | 0.13389 | 0.13389 | 0.13389 | 0.0 | 2.72 Comm | 0.019161 | 0.019161 | 0.019161 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.3203 | 0.3203 | 0.3203 | 0.0 | 6.50 Other | | 0.009758 | | | 0.20 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: 97964 ave 97964 max 97964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97964 Ave neighs/atom = 48.982 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.421503047914, Press = -0.249889776471832 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -2084.4882 -2084.4882 -2154.9861 -2154.9861 272.83399 272.83399 83686.11 83686.11 -418.12241 -418.12241 106000 -2086.983 -2086.983 -2156.5049 -2156.5049 269.05704 269.05704 83251.351 83251.351 75.210452 75.210452 Loop time of 5.07533 on 1 procs for 1000 steps with 2000 atoms Performance: 17.024 ns/day, 1.410 hours/ns, 197.031 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6915 | 4.6915 | 4.6915 | 0.0 | 92.44 Neigh | 0.10318 | 0.10318 | 0.10318 | 0.0 | 2.03 Comm | 0.019494 | 0.019494 | 0.019494 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25127 | 0.25127 | 0.25127 | 0.0 | 4.95 Other | | 0.009832 | | | 0.19 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: 98932 ave 98932 max 98932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98932 Ave neighs/atom = 49.466 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.406490232695, Press = 0.263346327249643 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -2086.983 -2086.983 -2156.5049 -2156.5049 269.05704 269.05704 83251.351 83251.351 75.210452 75.210452 107000 -2088.2786 -2088.2786 -2158.3855 -2158.3855 271.32086 271.32086 83118.456 83118.456 100.88805 100.88805 Loop time of 5.43136 on 1 procs for 1000 steps with 2000 atoms Performance: 15.908 ns/day, 1.509 hours/ns, 184.116 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9901 | 4.9901 | 4.9901 | 0.0 | 91.88 Neigh | 0.12129 | 0.12129 | 0.12129 | 0.0 | 2.23 Comm | 0.019114 | 0.019114 | 0.019114 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25082 | 0.25082 | 0.25082 | 0.0 | 4.62 Other | | 0.05 | | | 0.92 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: 98922 ave 98922 max 98922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98922 Ave neighs/atom = 49.461 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.410684216674, Press = 0.0545088308175393 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -2088.2786 -2088.2786 -2158.3855 -2158.3855 271.32086 271.32086 83118.456 83118.456 100.88805 100.88805 108000 -2085.2705 -2085.2705 -2155.6238 -2155.6238 272.27446 272.27446 83265.416 83265.416 -39.117446 -39.117446 Loop time of 5.06935 on 1 procs for 1000 steps with 2000 atoms Performance: 17.044 ns/day, 1.408 hours/ns, 197.264 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6671 | 4.6671 | 4.6671 | 0.0 | 92.07 Neigh | 0.12182 | 0.12182 | 0.12182 | 0.0 | 2.40 Comm | 0.059256 | 0.059256 | 0.059256 | 0.0 | 1.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19131 | 0.19131 | 0.19131 | 0.0 | 3.77 Other | | 0.02979 | | | 0.59 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: 98688 ave 98688 max 98688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98688 Ave neighs/atom = 49.344 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.399947112103, Press = 0.0380063808800567 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -2085.2705 -2085.2705 -2155.6238 -2155.6238 272.27446 272.27446 83265.416 83265.416 -39.117446 -39.117446 109000 -2086.81 -2086.81 -2158.7319 -2158.7319 278.34534 278.34534 83436.832 83436.832 -255.86454 -255.86454 Loop time of 5.04046 on 1 procs for 1000 steps with 2000 atoms Performance: 17.141 ns/day, 1.400 hours/ns, 198.395 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6159 | 4.6159 | 4.6159 | 0.0 | 91.58 Neigh | 0.11399 | 0.11399 | 0.11399 | 0.0 | 2.26 Comm | 0.039296 | 0.039296 | 0.039296 | 0.0 | 0.78 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23114 | 0.23114 | 0.23114 | 0.0 | 4.59 Other | | 0.04013 | | | 0.80 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: 98524 ave 98524 max 98524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98524 Ave neighs/atom = 49.262 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.414533621085, Press = 0.0357178847506252 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -2086.81 -2086.81 -2158.7319 -2158.7319 278.34534 278.34534 83436.832 83436.832 -255.86454 -255.86454 110000 -2088.2115 -2088.2115 -2157.2237 -2157.2237 267.08446 267.08446 82922.191 82922.191 328.29066 328.29066 Loop time of 4.85327 on 1 procs for 1000 steps with 2000 atoms Performance: 17.802 ns/day, 1.348 hours/ns, 206.047 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 | 4.4264 | 4.4264 | 4.4264 | 0.0 | 91.20 Neigh | 0.10738 | 0.10738 | 0.10738 | 0.0 | 2.21 Comm | 0.019229 | 0.019229 | 0.019229 | 0.0 | 0.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27043 | 0.27043 | 0.27043 | 0.0 | 5.57 Other | | 0.02981 | | | 0.61 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: 99566 ave 99566 max 99566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99566 Ave neighs/atom = 49.783 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.409769572568, Press = 0.181400034558807 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -2088.2115 -2088.2115 -2157.2237 -2157.2237 267.08446 267.08446 82922.191 82922.191 328.29066 328.29066 111000 -2084.5212 -2084.5212 -2157.1113 -2157.1113 280.93114 280.93114 83373.762 83373.762 -157.80624 -157.80624 Loop time of 5.0631 on 1 procs for 1000 steps with 2000 atoms Performance: 17.065 ns/day, 1.406 hours/ns, 197.507 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4767 | 4.4767 | 4.4767 | 0.0 | 88.42 Neigh | 0.16549 | 0.16549 | 0.16549 | 0.0 | 3.27 Comm | 0.03935 | 0.03935 | 0.03935 | 0.0 | 0.78 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33146 | 0.33146 | 0.33146 | 0.0 | 6.55 Other | | 0.05008 | | | 0.99 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: 98566 ave 98566 max 98566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98566 Ave neighs/atom = 49.283 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.412490180129, Press = -0.166008282826041 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -2084.5212 -2084.5212 -2157.1113 -2157.1113 280.93114 280.93114 83373.762 83373.762 -157.80624 -157.80624 112000 -2087.9389 -2087.9389 -2157.2531 -2157.2531 268.2532 268.2532 83201.276 83201.276 -22.700758 -22.700758 Loop time of 4.85024 on 1 procs for 1000 steps with 2000 atoms Performance: 17.814 ns/day, 1.347 hours/ns, 206.175 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4896 | 4.4896 | 4.4896 | 0.0 | 92.56 Neigh | 0.10133 | 0.10133 | 0.10133 | 0.0 | 2.09 Comm | 0.039085 | 0.039085 | 0.039085 | 0.0 | 0.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21031 | 0.21031 | 0.21031 | 0.0 | 4.34 Other | | 0.009919 | | | 0.20 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: 98912 ave 98912 max 98912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98912 Ave neighs/atom = 49.456 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.405577940649, Press = 0.117762716174297 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -2087.9389 -2087.9389 -2157.2531 -2157.2531 268.2532 268.2532 83201.276 83201.276 -22.700758 -22.700758 113000 -2082.9147 -2082.9147 -2153.6754 -2153.6754 273.8511 273.8511 83305.8 83305.8 -17.226437 -17.226437 Loop time of 5.01113 on 1 procs for 1000 steps with 2000 atoms Performance: 17.242 ns/day, 1.392 hours/ns, 199.556 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6637 | 4.6637 | 4.6637 | 0.0 | 93.07 Neigh | 0.12634 | 0.12634 | 0.12634 | 0.0 | 2.52 Comm | 0.05938 | 0.05938 | 0.05938 | 0.0 | 1.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13136 | 0.13136 | 0.13136 | 0.0 | 2.62 Other | | 0.03032 | | | 0.60 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: 98476 ave 98476 max 98476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98476 Ave neighs/atom = 49.238 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.418539731582, Press = 0.11449817709813 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -2082.9147 -2082.9147 -2153.6754 -2153.6754 273.8511 273.8511 83305.8 83305.8 -17.226437 -17.226437 114000 -2086.9316 -2086.9316 -2155.8204 -2155.8204 266.60689 266.60689 83251.111 83251.111 -11.584459 -11.584459 Loop time of 5.27714 on 1 procs for 1000 steps with 2000 atoms Performance: 16.373 ns/day, 1.466 hours/ns, 189.497 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.923 | 4.923 | 4.923 | 0.0 | 93.29 Neigh | 0.12237 | 0.12237 | 0.12237 | 0.0 | 2.32 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 0.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18146 | 0.18146 | 0.18146 | 0.0 | 3.44 Other | | 0.03 | | | 0.57 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: 98120 ave 98120 max 98120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98120 Ave neighs/atom = 49.06 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.420943653945, Press = -0.0800804701110411 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -2086.9316 -2086.9316 -2155.8204 -2155.8204 266.60689 266.60689 83251.111 83251.111 -11.584459 -11.584459 115000 -2086.1395 -2086.1395 -2155.9351 -2155.9351 270.11598 270.11598 83484.592 83484.592 -240.11849 -240.11849 Loop time of 4.40748 on 1 procs for 1000 steps with 2000 atoms Performance: 19.603 ns/day, 1.224 hours/ns, 226.887 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0729 | 4.0729 | 4.0729 | 0.0 | 92.41 Neigh | 0.095057 | 0.095057 | 0.095057 | 0.0 | 2.16 Comm | 0.019112 | 0.019112 | 0.019112 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21072 | 0.21072 | 0.21072 | 0.0 | 4.78 Other | | 0.00968 | | | 0.22 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: 98648 ave 98648 max 98648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98648 Ave neighs/atom = 49.324 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.403860576571, Press = 0.235076904858588 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -2086.1395 -2086.1395 -2155.9351 -2155.9351 270.11598 270.11598 83484.592 83484.592 -240.11849 -240.11849 116000 -2086.3532 -2086.3532 -2156.6406 -2156.6406 272.01931 272.01931 82883.33 82883.33 388.88899 388.88899 Loop time of 5.34573 on 1 procs for 1000 steps with 2000 atoms Performance: 16.162 ns/day, 1.485 hours/ns, 187.065 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1052 | 5.1052 | 5.1052 | 0.0 | 95.50 Neigh | 0.041148 | 0.041148 | 0.041148 | 0.0 | 0.77 Comm | 0.019152 | 0.019152 | 0.019152 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 2.82 Other | | 0.02975 | | | 0.56 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: 98688 ave 98688 max 98688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98688 Ave neighs/atom = 49.344 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.410368983226, Press = -0.0103967878825201 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -2086.3532 -2086.3532 -2156.6406 -2156.6406 272.01931 272.01931 82883.33 82883.33 388.88899 388.88899 117000 -2082.4376 -2082.4376 -2156.5189 -2156.5189 286.70206 286.70206 83566.51 83566.51 -200.17304 -200.17304 Loop time of 5.05121 on 1 procs for 1000 steps with 2000 atoms Performance: 17.105 ns/day, 1.403 hours/ns, 197.972 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7266 | 4.7266 | 4.7266 | 0.0 | 93.57 Neigh | 0.10346 | 0.10346 | 0.10346 | 0.0 | 2.05 Comm | 0.019162 | 0.019162 | 0.019162 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1722 | 0.1722 | 0.1722 | 0.0 | 3.41 Other | | 0.02973 | | | 0.59 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: 98248 ave 98248 max 98248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98248 Ave neighs/atom = 49.124 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.429097146613, Press = 0.0624930953777459 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -2082.4376 -2082.4376 -2156.5189 -2156.5189 286.70206 286.70206 83566.51 83566.51 -200.17304 -200.17304 118000 -2083.165 -2083.165 -2157.0722 -2157.0722 286.02843 286.02843 83131.938 83131.938 116.40334 116.40334 Loop time of 5.56296 on 1 procs for 1000 steps with 2000 atoms Performance: 15.531 ns/day, 1.545 hours/ns, 179.761 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1386 | 5.1386 | 5.1386 | 0.0 | 92.37 Neigh | 0.14441 | 0.14441 | 0.14441 | 0.0 | 2.60 Comm | 0.079434 | 0.079434 | 0.079434 | 0.0 | 1.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19039 | 0.19039 | 0.19039 | 0.0 | 3.42 Other | | 0.01008 | | | 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: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 49.608 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.433346909872, Press = 0.181836407064588 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -2083.165 -2083.165 -2157.0722 -2157.0722 286.02843 286.02843 83131.938 83131.938 116.40334 116.40334 119000 -2087.5695 -2087.5695 -2156.8393 -2156.8393 268.08144 268.08144 83191.639 83191.639 46.006734 46.006734 Loop time of 5.13555 on 1 procs for 1000 steps with 2000 atoms Performance: 16.824 ns/day, 1.427 hours/ns, 194.721 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7962 | 4.7962 | 4.7962 | 0.0 | 93.39 Neigh | 0.05985 | 0.05985 | 0.05985 | 0.0 | 1.17 Comm | 0.039244 | 0.039244 | 0.039244 | 0.0 | 0.76 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23047 | 0.23047 | 0.23047 | 0.0 | 4.49 Other | | 0.009768 | | | 0.19 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: 98686 ave 98686 max 98686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98686 Ave neighs/atom = 49.343 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.433374277905, Press = -0.0363227307546938 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -2087.5695 -2087.5695 -2156.8393 -2156.8393 268.08144 268.08144 83191.639 83191.639 46.006734 46.006734 120000 -2082.7526 -2082.7526 -2155.6626 -2155.6626 282.16905 282.16905 83624.266 83624.266 -300.8372 -300.8372 Loop time of 4.73959 on 1 procs for 1000 steps with 2000 atoms Performance: 18.229 ns/day, 1.317 hours/ns, 210.989 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4052 | 4.4052 | 4.4052 | 0.0 | 92.94 Neigh | 0.097239 | 0.097239 | 0.097239 | 0.0 | 2.05 Comm | 0.039036 | 0.039036 | 0.039036 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18831 | 0.18831 | 0.18831 | 0.0 | 3.97 Other | | 0.009819 | | | 0.21 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: 98664 ave 98664 max 98664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98664 Ave neighs/atom = 49.332 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.451877094756, Press = 0.159908821707976 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -2082.7526 -2082.7526 -2155.6626 -2155.6626 282.16905 282.16905 83624.266 83624.266 -300.8372 -300.8372 121000 -2085.3063 -2085.3063 -2156.514 -2156.514 275.58133 275.58133 83073.873 83073.873 181.08182 181.08182 Loop time of 4.91108 on 1 procs for 1000 steps with 2000 atoms Performance: 17.593 ns/day, 1.364 hours/ns, 203.621 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5292 | 4.5292 | 4.5292 | 0.0 | 92.22 Neigh | 0.082061 | 0.082061 | 0.082061 | 0.0 | 1.67 Comm | 0.079228 | 0.079228 | 0.079228 | 0.0 | 1.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19067 | 0.19067 | 0.19067 | 0.0 | 3.88 Other | | 0.02992 | | | 0.61 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: 99430 ave 99430 max 99430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99430 Ave neighs/atom = 49.715 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.449422239253, Press = 0.190378284670474 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -2085.3063 -2085.3063 -2156.514 -2156.514 275.58133 275.58133 83073.873 83073.873 181.08182 181.08182 122000 -2084.068 -2084.068 -2155.8415 -2155.8415 277.7709 277.7709 83335.601 83335.601 -64.371035 -64.371035 Loop time of 4.93607 on 1 procs for 1000 steps with 2000 atoms Performance: 17.504 ns/day, 1.371 hours/ns, 202.590 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6014 | 4.6014 | 4.6014 | 0.0 | 93.22 Neigh | 0.083986 | 0.083986 | 0.083986 | 0.0 | 1.70 Comm | 0.039294 | 0.039294 | 0.039294 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16143 | 0.16143 | 0.16143 | 0.0 | 3.27 Other | | 0.04996 | | | 1.01 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: 98356 ave 98356 max 98356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98356 Ave neighs/atom = 49.178 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.439579957115, Press = -0.0977006126327177 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -2084.068 -2084.068 -2155.8415 -2155.8415 277.7709 277.7709 83335.601 83335.601 -64.371035 -64.371035 123000 -2085.8692 -2085.8692 -2156.9678 -2156.9678 275.15881 275.15881 83467.449 83467.449 -222.58986 -222.58986 Loop time of 4.91969 on 1 procs for 1000 steps with 2000 atoms Performance: 17.562 ns/day, 1.367 hours/ns, 203.265 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5324 | 4.5324 | 4.5324 | 0.0 | 92.13 Neigh | 0.14714 | 0.14714 | 0.14714 | 0.0 | 2.99 Comm | 0.039295 | 0.039295 | 0.039295 | 0.0 | 0.80 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17116 | 0.17116 | 0.17116 | 0.0 | 3.48 Other | | 0.02966 | | | 0.60 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: 98732 ave 98732 max 98732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98732 Ave neighs/atom = 49.366 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.438281700861, Press = 0.19392862273326 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -2085.8692 -2085.8692 -2156.9678 -2156.9678 275.15881 275.15881 83467.449 83467.449 -222.58986 -222.58986 124000 -2088.8067 -2088.8067 -2156.831 -2156.831 263.26088 263.26088 83136.847 83136.847 107.91797 107.91797 Loop time of 5.0538 on 1 procs for 1000 steps with 2000 atoms Performance: 17.096 ns/day, 1.404 hours/ns, 197.871 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5402 | 4.5402 | 4.5402 | 0.0 | 89.84 Neigh | 0.1132 | 0.1132 | 0.1132 | 0.0 | 2.24 Comm | 0.059436 | 0.059436 | 0.059436 | 0.0 | 1.18 Output | 0.020075 | 0.020075 | 0.020075 | 0.0 | 0.40 Modify | 0.31109 | 0.31109 | 0.31109 | 0.0 | 6.16 Other | | 0.009809 | | | 0.19 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: 99050 ave 99050 max 99050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99050 Ave neighs/atom = 49.525 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.438774985379, Press = 0.177711649244222 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -2088.8067 -2088.8067 -2156.831 -2156.831 263.26088 263.26088 83136.847 83136.847 107.91797 107.91797 125000 -2085.9333 -2085.9333 -2156.5935 -2156.5935 273.46255 273.46255 83110.594 83110.594 123.05827 123.05827 Loop time of 5.04638 on 1 procs for 1000 steps with 2000 atoms Performance: 17.121 ns/day, 1.402 hours/ns, 198.162 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6776 | 4.6776 | 4.6776 | 0.0 | 92.69 Neigh | 0.04149 | 0.04149 | 0.04149 | 0.0 | 0.82 Comm | 0.039288 | 0.039288 | 0.039288 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27369 | 0.27369 | 0.27369 | 0.0 | 5.42 Other | | 0.01425 | | | 0.28 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: 98398 ave 98398 max 98398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98398 Ave neighs/atom = 49.199 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.433856630842, Press = 0.00126144459453877 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -2085.9333 -2085.9333 -2156.5935 -2156.5935 273.46255 273.46255 83110.594 83110.594 123.05827 123.05827 126000 -2086.8027 -2086.8027 -2156.0367 -2156.0367 267.94278 267.94278 83391.672 83391.672 -111.80048 -111.80048 Loop time of 5.26239 on 1 procs for 1000 steps with 2000 atoms Performance: 16.418 ns/day, 1.462 hours/ns, 190.028 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9387 | 4.9387 | 4.9387 | 0.0 | 93.85 Neigh | 0.14298 | 0.14298 | 0.14298 | 0.0 | 2.72 Comm | 0.019313 | 0.019313 | 0.019313 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13144 | 0.13144 | 0.13144 | 0.0 | 2.50 Other | | 0.02993 | | | 0.57 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: 99272 ave 99272 max 99272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99272 Ave neighs/atom = 49.636 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.433167008534, Press = 0.183252195336266 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -2086.8027 -2086.8027 -2156.0367 -2156.0367 267.94278 267.94278 83391.672 83391.672 -111.80048 -111.80048 127000 -2083.9591 -2083.9591 -2155.4678 -2155.4678 276.74604 276.74604 82761.103 82761.103 427.31427 427.31427 Loop time of 5.11444 on 1 procs for 1000 steps with 2000 atoms Performance: 16.893 ns/day, 1.421 hours/ns, 195.525 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7098 | 4.7098 | 4.7098 | 0.0 | 92.09 Neigh | 0.10408 | 0.10408 | 0.10408 | 0.0 | 2.03 Comm | 0.059365 | 0.059365 | 0.059365 | 0.0 | 1.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2312 | 0.2312 | 0.2312 | 0.0 | 4.52 Other | | 0.01 | | | 0.20 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: 99560 ave 99560 max 99560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99560 Ave neighs/atom = 49.78 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.442982979988, Press = 0.102562707189606 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -2083.9591 -2083.9591 -2155.4678 -2155.4678 276.74604 276.74604 82761.103 82761.103 427.31427 427.31427 128000 -2086.5361 -2086.5361 -2159.0633 -2159.0633 280.6877 280.6877 83238.339 83238.339 -13.262414 -13.262414 Loop time of 5.00445 on 1 procs for 1000 steps with 2000 atoms Performance: 17.265 ns/day, 1.390 hours/ns, 199.822 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5828 | 4.5828 | 4.5828 | 0.0 | 91.57 Neigh | 0.12339 | 0.12339 | 0.12339 | 0.0 | 2.47 Comm | 0.059064 | 0.059064 | 0.059064 | 0.0 | 1.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22939 | 0.22939 | 0.22939 | 0.0 | 4.58 Other | | 0.009762 | | | 0.20 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: 99152 ave 99152 max 99152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99152 Ave neighs/atom = 49.576 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.43554281051, Press = 0.0634215836259294 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -2086.5361 -2086.5361 -2159.0633 -2159.0633 280.6877 280.6877 83238.339 83238.339 -13.262414 -13.262414 129000 -2087.1792 -2087.1792 -2157.9626 -2157.9626 273.93907 273.93907 83270.294 83270.294 3.304748 3.304748 Loop time of 4.98016 on 1 procs for 1000 steps with 2000 atoms Performance: 17.349 ns/day, 1.383 hours/ns, 200.797 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4771 | 4.4771 | 4.4771 | 0.0 | 89.90 Neigh | 0.12174 | 0.12174 | 0.12174 | 0.0 | 2.44 Comm | 0.079482 | 0.079482 | 0.079482 | 0.0 | 1.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25196 | 0.25196 | 0.25196 | 0.0 | 5.06 Other | | 0.04985 | | | 1.00 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: 98564 ave 98564 max 98564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98564 Ave neighs/atom = 49.282 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.426795495523, Press = 0.111043163556432 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -2087.1792 -2087.1792 -2157.9626 -2157.9626 273.93907 273.93907 83270.294 83270.294 3.304748 3.304748 130000 -2088.2986 -2088.2986 -2158.5193 -2158.5193 271.76151 271.76151 82980.066 82980.066 188.13565 188.13565 Loop time of 4.99795 on 1 procs for 1000 steps with 2000 atoms Performance: 17.287 ns/day, 1.388 hours/ns, 200.082 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 | 4.535 | 4.535 | 4.535 | 0.0 | 90.74 Neigh | 0.18364 | 0.18364 | 0.18364 | 0.0 | 3.67 Comm | 0.059223 | 0.059223 | 0.059223 | 0.0 | 1.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19023 | 0.19023 | 0.19023 | 0.0 | 3.81 Other | | 0.0298 | | | 0.60 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: 99058 ave 99058 max 99058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99058 Ave neighs/atom = 49.529 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.420505969034, Press = 0.0350452700995615 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -2088.2986 -2088.2986 -2158.5193 -2158.5193 271.76151 271.76151 82980.066 82980.066 188.13565 188.13565 131000 -2085.0978 -2085.0978 -2156.3535 -2156.3535 275.76687 275.76687 83921.613 83921.613 -556.18123 -556.18123 Loop time of 4.80924 on 1 procs for 1000 steps with 2000 atoms Performance: 17.965 ns/day, 1.336 hours/ns, 207.933 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4535 | 4.4535 | 4.4535 | 0.0 | 92.60 Neigh | 0.085852 | 0.085852 | 0.085852 | 0.0 | 1.79 Comm | 0.018951 | 0.018951 | 0.018951 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24127 | 0.24127 | 0.24127 | 0.0 | 5.02 Other | | 0.00961 | | | 0.20 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: 97924 ave 97924 max 97924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97924 Ave neighs/atom = 48.962 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.410062393689, Press = 0.0852043604479973 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -2085.0978 -2085.0978 -2156.3535 -2156.3535 275.76687 275.76687 83921.613 83921.613 -556.18123 -556.18123 132000 -2086.5392 -2086.5392 -2157.1568 -2157.1568 273.29738 273.29738 82986.902 82986.902 239.29242 239.29242 Loop time of 4.96225 on 1 procs for 1000 steps with 2000 atoms Performance: 17.411 ns/day, 1.378 hours/ns, 201.521 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5909 | 4.5909 | 4.5909 | 0.0 | 92.52 Neigh | 0.10901 | 0.10901 | 0.10901 | 0.0 | 2.20 Comm | 0.058968 | 0.058968 | 0.058968 | 0.0 | 1.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19388 | 0.19388 | 0.19388 | 0.0 | 3.91 Other | | 0.009503 | | | 0.19 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: 98720 ave 98720 max 98720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98720 Ave neighs/atom = 49.36 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.405186308682, Press = 0.120841793614612 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -2086.5392 -2086.5392 -2157.1568 -2157.1568 273.29738 273.29738 82986.902 82986.902 239.29242 239.29242 133000 -2084.5262 -2084.5262 -2155.3453 -2155.3453 274.07722 274.07722 83492.519 83492.519 -246.21185 -246.21185 Loop time of 5.21744 on 1 procs for 1000 steps with 2000 atoms Performance: 16.560 ns/day, 1.449 hours/ns, 191.665 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 | 4.8164 | 4.8164 | 4.8164 | 0.0 | 92.31 Neigh | 0.10076 | 0.10076 | 0.10076 | 0.0 | 1.93 Comm | 0.079235 | 0.079235 | 0.079235 | 0.0 | 1.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21098 | 0.21098 | 0.21098 | 0.0 | 4.04 Other | | 0.01005 | | | 0.19 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: 98088 ave 98088 max 98088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98088 Ave neighs/atom = 49.044 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.388569293633, Press = 0.0529149681119365 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -2084.5262 -2084.5262 -2155.3453 -2155.3453 274.07722 274.07722 83492.519 83492.519 -246.21185 -246.21185 134000 -2088.6 -2088.6 -2157.9507 -2157.9507 268.39445 268.39445 83178.37 83178.37 37.775402 37.775402 Loop time of 5.19043 on 1 procs for 1000 steps with 2000 atoms Performance: 16.646 ns/day, 1.442 hours/ns, 192.662 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 | 4.767 | 4.767 | 4.767 | 0.0 | 91.84 Neigh | 0.12303 | 0.12303 | 0.12303 | 0.0 | 2.37 Comm | 0.019285 | 0.019285 | 0.019285 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25124 | 0.25124 | 0.25124 | 0.0 | 4.84 Other | | 0.02981 | | | 0.57 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: 98726 ave 98726 max 98726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98726 Ave neighs/atom = 49.363 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.378503943936, Press = 0.0664232465983842 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -2088.6 -2088.6 -2157.9507 -2157.9507 268.39445 268.39445 83178.37 83178.37 37.775402 37.775402 135000 -2086.3785 -2086.3785 -2156.8563 -2156.8563 272.75634 272.75634 83528.439 83528.439 -317.15003 -317.15003 Loop time of 4.85259 on 1 procs for 1000 steps with 2000 atoms Performance: 17.805 ns/day, 1.348 hours/ns, 206.076 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5153 | 4.5153 | 4.5153 | 0.0 | 93.05 Neigh | 0.042046 | 0.042046 | 0.042046 | 0.0 | 0.87 Comm | 0.043806 | 0.043806 | 0.043806 | 0.0 | 0.90 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2416 | 0.2416 | 0.2416 | 0.0 | 4.98 Other | | 0.009843 | | | 0.20 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: 98150 ave 98150 max 98150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98150 Ave neighs/atom = 49.075 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.374300427154, Press = 0.0410619817000864 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -2086.3785 -2086.3785 -2156.8563 -2156.8563 272.75634 272.75634 83528.439 83528.439 -317.15003 -317.15003 136000 -2085.0213 -2085.0213 -2156.915 -2156.915 278.23628 278.23628 83100.471 83100.471 119.7093 119.7093 Loop time of 4.94117 on 1 procs for 1000 steps with 2000 atoms Performance: 17.486 ns/day, 1.373 hours/ns, 202.381 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4568 | 4.4568 | 4.4568 | 0.0 | 90.20 Neigh | 0.12551 | 0.12551 | 0.12551 | 0.0 | 2.54 Comm | 0.059171 | 0.059171 | 0.059171 | 0.0 | 1.20 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.2701 | 0.2701 | 0.2701 | 0.0 | 5.47 Other | | 0.02956 | | | 0.60 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: 99308 ave 99308 max 99308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99308 Ave neighs/atom = 49.654 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.356128671931, Press = 0.224724340839696 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -2085.0213 -2085.0213 -2156.915 -2156.915 278.23628 278.23628 83100.471 83100.471 119.7093 119.7093 137000 -2089.7377 -2089.7377 -2159.277 -2159.277 269.12437 269.12437 82901.874 82901.874 336.83446 336.83446 Loop time of 4.99096 on 1 procs for 1000 steps with 2000 atoms Performance: 17.311 ns/day, 1.386 hours/ns, 200.362 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5871 | 4.5871 | 4.5871 | 0.0 | 91.91 Neigh | 0.1432 | 0.1432 | 0.1432 | 0.0 | 2.87 Comm | 0.059525 | 0.059525 | 0.059525 | 0.0 | 1.19 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17107 | 0.17107 | 0.17107 | 0.0 | 3.43 Other | | 0.03002 | | | 0.60 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: 98732 ave 98732 max 98732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98732 Ave neighs/atom = 49.366 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.353925468825, Press = -0.0462207514635004 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -2089.7377 -2089.7377 -2159.277 -2159.277 269.12437 269.12437 82901.874 82901.874 336.83446 336.83446 138000 -2087.3528 -2087.3528 -2155.4398 -2155.4398 263.5038 263.5038 83656.355 83656.355 -427.13597 -427.13597 Loop time of 5.00431 on 1 procs for 1000 steps with 2000 atoms Performance: 17.265 ns/day, 1.390 hours/ns, 199.828 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6257 | 4.6257 | 4.6257 | 0.0 | 92.43 Neigh | 0.12719 | 0.12719 | 0.12719 | 0.0 | 2.54 Comm | 0.040375 | 0.040375 | 0.040375 | 0.0 | 0.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18106 | 0.18106 | 0.18106 | 0.0 | 3.62 Other | | 0.02997 | | | 0.60 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: 97556 ave 97556 max 97556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97556 Ave neighs/atom = 48.778 Neighbor list builds = 13 Dangerous builds = 0 83263.0141659486 LAMMPS calculation completed