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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 0 0) to (25.7097 25.7097 25.7097) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000461102 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 16993.8628933077 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 11772.853 11772.853 11631.659 11631.659 273.15 273.15 16993.863 16993.863 19647807 19647807 1000 -6292.6361 -6292.6361 -6573.3162 -6573.3162 542.99469 542.99469 63473.258 63473.258 10204.832 10204.832 Loop time of 125.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.691 ns/day, 34.728 hours/ns, 7.999 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.88 | 120.88 | 120.88 | 0.0 | 96.68 Neigh | 3.3944 | 3.3944 | 3.3944 | 0.0 | 2.72 Comm | 0.24127 | 0.24127 | 0.24127 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.49003 | 0.49003 | 0.49003 | 0.0 | 0.39 Other | | 0.01998 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812628 ave 812628 max 812628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812628 Ave neighs/atom = 203.157 Neighbor list builds = 33 Dangerous builds = 6 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) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6292.6361 -6292.6361 -6573.3162 -6573.3162 542.99469 542.99469 63473.258 63473.258 10204.832 10204.832 2000 -7218.3127 -7218.3127 -7362.4703 -7362.4703 278.8826 278.8826 68385.57 68385.57 3452.3973 3452.3973 Loop time of 83.2166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.116 hours/ns, 12.017 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 | 82.09 | 82.09 | 82.09 | 0.0 | 98.65 Neigh | 0.67082 | 0.67082 | 0.67082 | 0.0 | 0.81 Comm | 0.096262 | 0.096262 | 0.096262 | 0.0 | 0.12 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.30883 | 0.30883 | 0.30883 | 0.0 | 0.37 Other | | 0.05091 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755950 ave 755950 max 755950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763072 Ave neighs/atom = 190.768 Neighbor list builds = 10 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) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7144.1924 -7144.1924 -7310.0807 -7310.0807 320.92221 320.92221 67694.512 67694.512 -1342.7229 -1342.7229 3000 -7424.4482 -7424.4482 -7593.0604 -7593.0604 326.19179 326.19179 70570.868 70570.868 106.84351 106.84351 Loop time of 77.0345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.398 hours/ns, 12.981 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.227 | 76.227 | 76.227 | 0.0 | 98.95 Neigh | 0.42086 | 0.42086 | 0.42086 | 0.0 | 0.55 Comm | 0.074332 | 0.074332 | 0.074332 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24899 | 0.24899 | 0.24899 | 0.0 | 0.32 Other | | 0.06303 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8088 ave 8088 max 8088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736586 ave 736586 max 736586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736586 Ave neighs/atom = 184.147 Neighbor list builds = 7 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) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7424.4482 -7424.4482 -7593.0604 -7593.0604 326.19179 326.19179 70570.868 70570.868 106.84351 106.84351 4000 -7650.1786 -7650.1786 -7811.584 -7811.584 312.24978 312.24978 72942.748 72942.748 3787.4899 3787.4899 Loop time of 73.2037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.334 hours/ns, 13.661 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 | 72.152 | 72.152 | 72.152 | 0.0 | 98.56 Neigh | 0.40607 | 0.40607 | 0.40607 | 0.0 | 0.55 Comm | 0.19422 | 0.19422 | 0.19422 | 0.0 | 0.27 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.42993 | 0.42993 | 0.42993 | 0.0 | 0.59 Other | | 0.0211 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7941 ave 7941 max 7941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 711564 ave 711564 max 711564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711564 Ave neighs/atom = 177.891 Neighbor list builds = 7 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) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7650.1786 -7650.1786 -7811.584 -7811.584 312.24978 312.24978 72942.748 72942.748 3787.4899 3787.4899 5000 -7799.8915 -7799.8915 -7965.8932 -7965.8932 321.14156 321.14156 74790.487 74790.487 -790.6242 -790.6242 Loop time of 68.5568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.044 hours/ns, 14.586 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 | 67.807 | 67.807 | 67.807 | 0.0 | 98.91 Neigh | 0.23313 | 0.23313 | 0.23313 | 0.0 | 0.34 Comm | 0.17407 | 0.17407 | 0.17407 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32095 | 0.32095 | 0.32095 | 0.0 | 0.47 Other | | 0.0212 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7864 ave 7864 max 7864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694246 ave 694246 max 694246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694246 Ave neighs/atom = 173.561 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 319.095823304522, Press = 366.16329827794 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7799.8915 -7799.8915 -7965.8932 -7965.8932 321.14156 321.14156 74790.487 74790.487 -790.6242 -790.6242 6000 -7917.4349 -7917.4349 -8075.0543 -8075.0543 304.92533 304.92533 76045 76045 1593.4902 1593.4902 Loop time of 67.0882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.636 hours/ns, 14.906 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 | 66.17 | 66.17 | 66.17 | 0.0 | 98.63 Neigh | 0.23329 | 0.23329 | 0.23329 | 0.0 | 0.35 Comm | 0.18401 | 0.18401 | 0.18401 | 0.0 | 0.27 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.43943 | 0.43943 | 0.43943 | 0.0 | 0.66 Other | | 0.06125 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 683028 ave 683028 max 683028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683028 Ave neighs/atom = 170.757 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.977652335737, Press = 231.738214450249 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7917.4349 -7917.4349 -8075.0543 -8075.0543 304.92533 304.92533 76045 76045 1593.4902 1593.4902 7000 -7997.6149 -7997.6149 -8161.9399 -8161.9399 317.89775 317.89775 77174.891 77174.891 1427.1914 1427.1914 Loop time of 61.5968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.110 hours/ns, 16.235 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.71 | 60.71 | 60.71 | 0.0 | 98.56 Neigh | 0.28692 | 0.28692 | 0.28692 | 0.0 | 0.47 Comm | 0.20314 | 0.20314 | 0.20314 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37542 | 0.37542 | 0.37542 | 0.0 | 0.61 Other | | 0.02105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7806 ave 7806 max 7806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673232 ave 673232 max 673232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673232 Ave neighs/atom = 168.308 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.312339155328, Press = 202.968399921829 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7997.6149 -7997.6149 -8161.9399 -8161.9399 317.89775 317.89775 77174.891 77174.891 1427.1914 1427.1914 8000 -8086.2798 -8086.2798 -8246.7342 -8246.7342 310.40992 310.40992 78328.219 78328.219 2892.3779 2892.3779 Loop time of 58.0899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.487 ns/day, 16.136 hours/ns, 17.215 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.189 | 57.189 | 57.189 | 0.0 | 98.45 Neigh | 0.19089 | 0.19089 | 0.19089 | 0.0 | 0.33 Comm | 0.19185 | 0.19185 | 0.19185 | 0.0 | 0.33 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.42383 | 0.42383 | 0.42383 | 0.0 | 0.73 Other | | 0.09468 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7730 ave 7730 max 7730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664066 ave 664066 max 664066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664066 Ave neighs/atom = 166.017 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.786874750497, Press = 190.775495380439 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8086.2798 -8086.2798 -8246.7342 -8246.7342 310.40992 310.40992 78328.219 78328.219 2892.3779 2892.3779 9000 -8134.903 -8134.903 -8299.9241 -8299.9241 319.24447 319.24447 78842.798 78842.798 466.01824 466.01824 Loop time of 59.3719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.492 hours/ns, 16.843 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 | 58.648 | 58.648 | 58.648 | 0.0 | 98.78 Neigh | 0.2175 | 0.2175 | 0.2175 | 0.0 | 0.37 Comm | 0.17229 | 0.17229 | 0.17229 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25285 | 0.25285 | 0.25285 | 0.0 | 0.43 Other | | 0.08132 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7714 ave 7714 max 7714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 658984 ave 658984 max 658984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658984 Ave neighs/atom = 164.746 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.357200113867, Press = 160.695866921597 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8134.903 -8134.903 -8299.9241 -8299.9241 319.24447 319.24447 78842.798 78842.798 466.01824 466.01824 10000 -8186.4862 -8186.4862 -8343.4738 -8343.4738 303.70304 303.70304 79418.246 79418.246 -388.43681 -388.43681 Loop time of 59.7642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.601 hours/ns, 16.732 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 | 58.994 | 58.994 | 58.994 | 0.0 | 98.71 Neigh | 0.29205 | 0.29205 | 0.29205 | 0.0 | 0.49 Comm | 0.13228 | 0.13228 | 0.13228 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32479 | 0.32479 | 0.32479 | 0.0 | 0.54 Other | | 0.02096 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7693 ave 7693 max 7693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 654122 ave 654122 max 654122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 654122 Ave neighs/atom = 163.53 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.41376077619, Press = 140.109832523289 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8186.4862 -8186.4862 -8343.4738 -8343.4738 303.70304 303.70304 79418.246 79418.246 -388.43681 -388.43681 11000 -8216.1719 -8216.1719 -8379.4605 -8379.4605 315.89299 315.89299 79767.082 79767.082 712.47441 712.47441 Loop time of 58.92 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.367 hours/ns, 16.972 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 | 58.187 | 58.187 | 58.187 | 0.0 | 98.76 Neigh | 0.17543 | 0.17543 | 0.17543 | 0.0 | 0.30 Comm | 0.11152 | 0.11152 | 0.11152 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38921 | 0.38921 | 0.38921 | 0.0 | 0.66 Other | | 0.05686 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7689 ave 7689 max 7689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 652276 ave 652276 max 652276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652276 Ave neighs/atom = 163.069 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.337023603722, Press = 119.280604985633 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8216.1719 -8216.1719 -8379.4605 -8379.4605 315.89299 315.89299 79767.082 79767.082 712.47441 712.47441 12000 -8262.166 -8262.166 -8421.747 -8421.747 308.72017 308.72017 80357.031 80357.031 -2959.0633 -2959.0633 Loop time of 56.8213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.521 ns/day, 15.784 hours/ns, 17.599 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.324 | 56.324 | 56.324 | 0.0 | 99.12 Neigh | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.20 Comm | 0.060914 | 0.060914 | 0.060914 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30404 | 0.30404 | 0.30404 | 0.0 | 0.54 Other | | 0.02117 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7656 ave 7656 max 7656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 648302 ave 648302 max 648302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648302 Ave neighs/atom = 162.076 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.26918801711, Press = 114.834790280466 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8262.166 -8262.166 -8421.747 -8421.747 308.72017 308.72017 80357.031 80357.031 -2959.0633 -2959.0633 13000 -8285.7848 -8285.7848 -8446.5694 -8446.5694 311.04877 311.04877 80681.245 80681.245 -2886.7994 -2886.7994 Loop time of 56.5963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.721 hours/ns, 17.669 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.945 | 55.945 | 55.945 | 0.0 | 98.85 Neigh | 0.15037 | 0.15037 | 0.15037 | 0.0 | 0.27 Comm | 0.11126 | 0.11126 | 0.11126 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32856 | 0.32856 | 0.32856 | 0.0 | 0.58 Other | | 0.06111 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7628 ave 7628 max 7628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 645106 ave 645106 max 645106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 645106 Ave neighs/atom = 161.276 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.302615243842, Press = 103.040802170073 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8285.7848 -8285.7848 -8446.5694 -8446.5694 311.04877 311.04877 80681.245 80681.245 -2886.7994 -2886.7994 14000 -8318.3215 -8318.3215 -8477.6183 -8477.6183 308.17045 308.17045 81162.013 81162.013 -1465.3725 -1465.3725 Loop time of 56.087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.580 hours/ns, 17.829 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 | 55.281 | 55.281 | 55.281 | 0.0 | 98.56 Neigh | 0.077642 | 0.077642 | 0.077642 | 0.0 | 0.14 Comm | 0.22122 | 0.22122 | 0.22122 | 0.0 | 0.39 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.48594 | 0.48594 | 0.48594 | 0.0 | 0.87 Other | | 0.02137 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7627 ave 7627 max 7627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 641802 ave 641802 max 641802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 641802 Ave neighs/atom = 160.451 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.25532632265, Press = 96.8555505018127 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8318.3215 -8318.3215 -8477.6183 -8477.6183 308.17045 308.17045 81162.013 81162.013 -1465.3725 -1465.3725 15000 -8332.6976 -8332.6976 -8493.6237 -8493.6237 311.32242 311.32242 81430.284 81430.284 1335.7128 1335.7128 Loop time of 56.6959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.749 hours/ns, 17.638 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.061 | 56.061 | 56.061 | 0.0 | 98.88 Neigh | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.19 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36374 | 0.36374 | 0.36374 | 0.0 | 0.64 Other | | 0.05178 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7604 ave 7604 max 7604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 639570 ave 639570 max 639570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 639570 Ave neighs/atom = 159.893 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.275854596646, Press = 84.5458482418709 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8332.6976 -8332.6976 -8493.6237 -8493.6237 311.32242 311.32242 81430.284 81430.284 1335.7128 1335.7128 16000 -8360.809 -8360.809 -8519.6842 -8519.6842 307.35469 307.35469 81776.695 81776.695 2698.5375 2698.5375 Loop time of 56.8261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.785 hours/ns, 17.598 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 | 56.348 | 56.348 | 56.348 | 0.0 | 99.16 Neigh | 0.073649 | 0.073649 | 0.073649 | 0.0 | 0.13 Comm | 0.070435 | 0.070435 | 0.070435 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29317 | 0.29317 | 0.29317 | 0.0 | 0.52 Other | | 0.04101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7608 ave 7608 max 7608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 637614 ave 637614 max 637614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 637614 Ave neighs/atom = 159.404 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.226773967999, Press = 83.2317052776404 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8360.809 -8360.809 -8519.6842 -8519.6842 307.35469 307.35469 81776.695 81776.695 2698.5375 2698.5375 17000 -8363.1963 -8363.1963 -8523.8016 -8523.8016 310.70176 310.70176 81914.932 81914.932 800.79068 800.79068 Loop time of 54.2058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.057 hours/ns, 18.448 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.638 | 53.638 | 53.638 | 0.0 | 98.95 Neigh | 0.11148 | 0.11148 | 0.11148 | 0.0 | 0.21 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.324 | 0.324 | 0.324 | 0.0 | 0.60 Other | | 0.02119 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7597 ave 7597 max 7597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634668 ave 634668 max 634668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634668 Ave neighs/atom = 158.667 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.261739454098, Press = 78.1831219004298 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8363.1963 -8363.1963 -8523.8016 -8523.8016 310.70176 310.70176 81914.932 81914.932 800.79068 800.79068 18000 -8392.0668 -8392.0668 -8548.9148 -8548.9148 303.43312 303.43312 82188.233 82188.233 1599.8706 1599.8706 Loop time of 56.2679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.536 ns/day, 15.630 hours/ns, 17.772 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 | 55.621 | 55.621 | 55.621 | 0.0 | 98.85 Neigh | 0.13118 | 0.13118 | 0.13118 | 0.0 | 0.23 Comm | 0.13081 | 0.13081 | 0.13081 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32342 | 0.32342 | 0.32342 | 0.0 | 0.57 Other | | 0.061 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7557 ave 7557 max 7557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633926 ave 633926 max 633926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633926 Ave neighs/atom = 158.482 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.229269629179, Press = 73.4784982790381 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8392.0668 -8392.0668 -8548.9148 -8548.9148 303.43312 303.43312 82188.233 82188.233 1599.8706 1599.8706 19000 -8386.5815 -8386.5815 -8550.619 -8550.619 317.34166 317.34166 82492.24 82492.24 -1764.9464 -1764.9464 Loop time of 54.3578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.099 hours/ns, 18.397 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.844 | 53.844 | 53.844 | 0.0 | 99.06 Neigh | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.20 Comm | 0.070501 | 0.070501 | 0.070501 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31346 | 0.31346 | 0.31346 | 0.0 | 0.58 Other | | 0.02114 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7551 ave 7551 max 7551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632186 ave 632186 max 632186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632186 Ave neighs/atom = 158.047 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.242977869355, Press = 66.2129930300125 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8386.5815 -8386.5815 -8550.619 -8550.619 317.34166 317.34166 82492.24 82492.24 -1764.9464 -1764.9464 20000 -8416.7053 -8416.7053 -8574.9957 -8574.9957 306.22335 306.22335 82683.037 82683.037 1567.7653 1567.7653 Loop time of 54.1232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.034 hours/ns, 18.476 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.721 | 53.721 | 53.721 | 0.0 | 99.26 Neigh | 0.035494 | 0.035494 | 0.035494 | 0.0 | 0.07 Comm | 0.09087 | 0.09087 | 0.09087 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25439 | 0.25439 | 0.25439 | 0.0 | 0.47 Other | | 0.02133 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7554 ave 7554 max 7554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629992 ave 629992 max 629992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629992 Ave neighs/atom = 157.498 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.220129481198, Press = 64.8039885507062 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8416.7053 -8416.7053 -8574.9957 -8574.9957 306.22335 306.22335 82683.037 82683.037 1567.7653 1567.7653 21000 -8416.8671 -8416.8671 -8580.8771 -8580.8771 317.28847 317.28847 83071.36 83071.36 -684.96516 -684.96516 Loop time of 55.4258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.396 hours/ns, 18.042 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.802 | 54.802 | 54.802 | 0.0 | 98.87 Neigh | 0.13973 | 0.13973 | 0.13973 | 0.0 | 0.25 Comm | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29283 | 0.29283 | 0.29283 | 0.0 | 0.53 Other | | 0.04071 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7551 ave 7551 max 7551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 626936 ave 626936 max 626936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626936 Ave neighs/atom = 156.734 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.22841394358, Press = 59.4306369281668 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8416.8671 -8416.8671 -8580.8771 -8580.8771 317.28847 317.28847 83071.36 83071.36 -684.96516 -684.96516 22000 -8438.2173 -8438.2173 -8598.8025 -8598.8025 310.66297 310.66297 83243.258 83243.258 -1124.0621 -1124.0621 Loop time of 54.0637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.018 hours/ns, 18.497 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.53 | 53.53 | 53.53 | 0.0 | 99.01 Neigh | 0.0925 | 0.0925 | 0.0925 | 0.0 | 0.17 Comm | 0.090343 | 0.090343 | 0.090343 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30982 | 0.30982 | 0.30982 | 0.0 | 0.57 Other | | 0.04107 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625770 ave 625770 max 625770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625770 Ave neighs/atom = 156.442 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.20954328224, Press = 56.6570551215672 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8438.2173 -8438.2173 -8598.8025 -8598.8025 310.66297 310.66297 83243.258 83243.258 -1124.0621 -1124.0621 23000 -8439.391 -8439.391 -8604.1759 -8604.1759 318.78742 318.78742 83320.618 83320.618 -1981.9945 -1981.9945 Loop time of 53.4048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.618 ns/day, 14.835 hours/ns, 18.725 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.921 | 52.921 | 52.921 | 0.0 | 99.09 Neigh | 0.059386 | 0.059386 | 0.059386 | 0.0 | 0.11 Comm | 0.093123 | 0.093123 | 0.093123 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26925 | 0.26925 | 0.26925 | 0.0 | 0.50 Other | | 0.06242 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7547 ave 7547 max 7547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625810 ave 625810 max 625810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625810 Ave neighs/atom = 156.452 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.223891815277, Press = 54.681263451211 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8439.391 -8439.391 -8604.1759 -8604.1759 318.78742 318.78742 83320.618 83320.618 -1981.9945 -1981.9945 24000 -8459.7792 -8459.7792 -8619.9713 -8619.9713 309.90251 309.90251 83481.599 83481.599 1149.6259 1149.6259 Loop time of 67.9175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.866 hours/ns, 14.724 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.063 | 67.063 | 67.063 | 0.0 | 98.74 Neigh | 0.16618 | 0.16618 | 0.16618 | 0.0 | 0.24 Comm | 0.050158 | 0.050158 | 0.050158 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.57689 | 0.57689 | 0.57689 | 0.0 | 0.85 Other | | 0.0607 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7535 ave 7535 max 7535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623956 ave 623956 max 623956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623956 Ave neighs/atom = 155.989 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.213125354411, Press = 50.3371943537715 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8459.7792 -8459.7792 -8619.9713 -8619.9713 309.90251 309.90251 83481.599 83481.599 1149.6259 1149.6259 25000 -8470.0902 -8470.0902 -8633.2408 -8633.2408 315.62598 315.62598 83755.98 83755.98 -190.40326 -190.40326 Loop time of 65.7738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.270 hours/ns, 15.204 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.953 | 64.953 | 64.953 | 0.0 | 98.75 Neigh | 0.18555 | 0.18555 | 0.18555 | 0.0 | 0.28 Comm | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36301 | 0.36301 | 0.36301 | 0.0 | 0.55 Other | | 0.1009 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7515 ave 7515 max 7515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621662 ave 621662 max 621662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621662 Ave neighs/atom = 155.416 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.209277202056, Press = 50.049073443185 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8470.0902 -8470.0902 -8633.2408 -8633.2408 315.62598 315.62598 83755.98 83755.98 -190.40326 -190.40326 26000 -8484.332 -8484.332 -8642.2649 -8642.2649 305.5319 305.5319 83795.496 83795.496 -906.40878 -906.40878 Loop time of 61.887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.191 hours/ns, 16.158 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.2 | 61.2 | 61.2 | 0.0 | 98.89 Neigh | 0.13404 | 0.13404 | 0.13404 | 0.0 | 0.22 Comm | 0.1497 | 0.1497 | 0.1497 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38282 | 0.38282 | 0.38282 | 0.0 | 0.62 Other | | 0.02079 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621188 ave 621188 max 621188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621188 Ave neighs/atom = 155.297 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.197902190314, Press = 47.2829998610886 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8484.332 -8484.332 -8642.2649 -8642.2649 305.5319 305.5319 83795.496 83795.496 -906.40878 -906.40878 27000 -8477.5755 -8477.5755 -8644.5568 -8644.5568 323.03667 323.03667 83912.204 83912.204 397.97916 397.97916 Loop time of 64.8587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.016 hours/ns, 15.418 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.112 | 64.112 | 64.112 | 0.0 | 98.85 Neigh | 0.074167 | 0.074167 | 0.074167 | 0.0 | 0.11 Comm | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.48189 | 0.48189 | 0.48189 | 0.0 | 0.74 Other | | 0.06094 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7515 ave 7515 max 7515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620500 ave 620500 max 620500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620500 Ave neighs/atom = 155.125 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.210216554609, Press = 45.1504523460865 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8477.5755 -8477.5755 -8644.5568 -8644.5568 323.03667 323.03667 83912.204 83912.204 397.97916 397.97916 28000 -8494.5222 -8494.5222 -8654.8614 -8654.8614 310.18687 310.18687 83980.017 83980.017 -1461.0593 -1461.0593 Loop time of 61.8667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.185 hours/ns, 16.164 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.215 | 61.215 | 61.215 | 0.0 | 98.95 Neigh | 0.058607 | 0.058607 | 0.058607 | 0.0 | 0.09 Comm | 0.14954 | 0.14954 | 0.14954 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40276 | 0.40276 | 0.40276 | 0.0 | 0.65 Other | | 0.04117 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7537 ave 7537 max 7537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620098 ave 620098 max 620098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620098 Ave neighs/atom = 155.024 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.18278790001, Press = 43.9496341552647 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8494.5222 -8494.5222 -8654.8614 -8654.8614 310.18687 310.18687 83980.017 83980.017 -1461.0593 -1461.0593 29000 -8496.3335 -8496.3335 -8658.6976 -8658.6976 314.10422 314.10422 84228.316 84228.316 -1207.078 -1207.078 Loop time of 63.2122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.559 hours/ns, 15.820 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 | 62.401 | 62.401 | 62.401 | 0.0 | 98.72 Neigh | 0.14633 | 0.14633 | 0.14633 | 0.0 | 0.23 Comm | 0.079677 | 0.079677 | 0.079677 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52382 | 0.52382 | 0.52382 | 0.0 | 0.83 Other | | 0.06105 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7506 ave 7506 max 7506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619070 ave 619070 max 619070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619070 Ave neighs/atom = 154.768 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.212525614695, Press = 41.7958121235478 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8496.3335 -8496.3335 -8658.6976 -8658.6976 314.10422 314.10422 84228.316 84228.316 -1207.078 -1207.078 30000 -8510.7433 -8510.7433 -8671.9475 -8671.9475 311.86046 311.86046 84457.172 84457.172 -927.34389 -927.34389 Loop time of 60.8111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.892 hours/ns, 16.444 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 | 59.802 | 59.802 | 59.802 | 0.0 | 98.34 Neigh | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.18 Comm | 0.26943 | 0.26943 | 0.26943 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56714 | 0.56714 | 0.56714 | 0.0 | 0.93 Other | | 0.06105 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616770 ave 616770 max 616770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616770 Ave neighs/atom = 154.192 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.200861875593, Press = 41.9816193689267 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8510.7433 -8510.7433 -8671.9475 -8671.9475 311.86046 311.86046 84457.172 84457.172 -927.34389 -927.34389 31000 -8512.9489 -8512.9489 -8676.0783 -8676.0783 315.58494 315.58494 84433.807 84433.807 1223.165 1223.165 Loop time of 60.1095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.697 hours/ns, 16.636 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.432 | 59.432 | 59.432 | 0.0 | 98.87 Neigh | 0.094152 | 0.094152 | 0.094152 | 0.0 | 0.16 Comm | 0.18957 | 0.18957 | 0.18957 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33233 | 0.33233 | 0.33233 | 0.0 | 0.55 Other | | 0.06122 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616314 ave 616314 max 616314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616314 Ave neighs/atom = 154.078 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.196902982888, Press = 40.0194201035909 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8512.9489 -8512.9489 -8676.0783 -8676.0783 315.58494 315.58494 84433.807 84433.807 1223.165 1223.165 32000 -8527.3228 -8527.3228 -8686.1753 -8686.1753 307.31098 307.31098 84515.358 84515.358 699.82623 699.82623 Loop time of 60.6678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.852 hours/ns, 16.483 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 | 59.876 | 59.876 | 59.876 | 0.0 | 98.69 Neigh | 0.093901 | 0.093901 | 0.093901 | 0.0 | 0.15 Comm | 0.24923 | 0.24923 | 0.24923 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40808 | 0.40808 | 0.40808 | 0.0 | 0.67 Other | | 0.04095 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7498 ave 7498 max 7498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616374 ave 616374 max 616374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616374 Ave neighs/atom = 154.094 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.195054792993, Press = 37.6227659779033 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8527.3228 -8527.3228 -8686.1753 -8686.1753 307.31098 307.31098 84515.358 84515.358 699.82623 699.82623 33000 -8522.0971 -8522.0971 -8684.8697 -8684.8697 314.89464 314.89464 84655.751 84655.751 -449.95417 -449.95417 Loop time of 60.1156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.699 hours/ns, 16.635 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 | 59.557 | 59.557 | 59.557 | 0.0 | 99.07 Neigh | 0.035646 | 0.035646 | 0.035646 | 0.0 | 0.06 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.38245 | 0.38245 | 0.38245 | 0.0 | 0.64 Other | | 0.02102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7483 ave 7483 max 7483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616082 ave 616082 max 616082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616082 Ave neighs/atom = 154.02 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.19636854791, Press = 37.871576715447 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8522.0971 -8522.0971 -8684.8697 -8684.8697 314.89464 314.89464 84655.751 84655.751 -449.95417 -449.95417 34000 -8533.3582 -8533.3582 -8695.1259 -8695.1259 312.95063 312.95063 84662.553 84662.553 5112.8315 5112.8315 Loop time of 60.219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.728 hours/ns, 16.606 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 | 59.558 | 59.558 | 59.558 | 0.0 | 98.90 Neigh | 0.077936 | 0.077936 | 0.077936 | 0.0 | 0.13 Comm | 0.10925 | 0.10925 | 0.10925 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43284 | 0.43284 | 0.43284 | 0.0 | 0.72 Other | | 0.04094 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615046 ave 615046 max 615046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615046 Ave neighs/atom = 153.762 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.188562173224, Press = 37.1548377822677 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8533.3582 -8533.3582 -8695.1259 -8695.1259 312.95063 312.95063 84662.553 84662.553 5112.8315 5112.8315 35000 -8539.1619 -8539.1619 -8698.8114 -8698.8114 308.85275 308.85275 84816.488 84816.488 -532.8523 -532.8523 Loop time of 59.7176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.588 hours/ns, 16.745 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 | 59.021 | 59.021 | 59.021 | 0.0 | 98.83 Neigh | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.19 Comm | 0.18951 | 0.18951 | 0.18951 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3739 | 0.3739 | 0.3739 | 0.0 | 0.63 Other | | 0.02076 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7470 ave 7470 max 7470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614712 ave 614712 max 614712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614712 Ave neighs/atom = 153.678 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.190780616068, Press = 35.0610760922477 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8539.1619 -8539.1619 -8698.8114 -8698.8114 308.85275 308.85275 84816.488 84816.488 -532.8523 -532.8523 36000 -8549.4885 -8549.4885 -8710.2105 -8710.2105 310.92777 310.92777 84894.683 84894.683 1631.1551 1631.1551 Loop time of 59.2688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.464 hours/ns, 16.872 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 | 58.391 | 58.391 | 58.391 | 0.0 | 98.52 Neigh | 0.17106 | 0.17106 | 0.17106 | 0.0 | 0.29 Comm | 0.18294 | 0.18294 | 0.18294 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40232 | 0.40232 | 0.40232 | 0.0 | 0.68 Other | | 0.121 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7472 ave 7472 max 7472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614080 ave 614080 max 614080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614080 Ave neighs/atom = 153.52 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.189940637194, Press = 35.1440887411406 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8549.4885 -8549.4885 -8710.2105 -8710.2105 310.92777 310.92777 84894.683 84894.683 1631.1551 1631.1551 37000 -8561.7485 -8561.7485 -8722.5329 -8722.5329 311.04818 311.04818 85151.21 85151.21 -621.16958 -621.16958 Loop time of 58.9835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.384 hours/ns, 16.954 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 | 58.39 | 58.39 | 58.39 | 0.0 | 98.99 Neigh | 0.072067 | 0.072067 | 0.072067 | 0.0 | 0.12 Comm | 0.089007 | 0.089007 | 0.089007 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39214 | 0.39214 | 0.39214 | 0.0 | 0.66 Other | | 0.04074 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612152 ave 612152 max 612152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612152 Ave neighs/atom = 153.038 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.186085355611, Press = 33.3284736474664 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8561.7485 -8561.7485 -8722.5329 -8722.5329 311.04818 311.04818 85151.21 85151.21 -621.16958 -621.16958 38000 -8561.4061 -8561.4061 -8722.3921 -8722.3921 311.43825 311.43825 85092.059 85092.059 1200.4499 1200.4499 Loop time of 57.0071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.835 hours/ns, 17.542 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 | 56.442 | 56.442 | 56.442 | 0.0 | 99.01 Neigh | 0.01862 | 0.01862 | 0.01862 | 0.0 | 0.03 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37186 | 0.37186 | 0.37186 | 0.0 | 0.65 Other | | 0.06067 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7446 ave 7446 max 7446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612814 ave 612814 max 612814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612814 Ave neighs/atom = 153.203 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.181284015094, Press = 32.7462148219829 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8561.4061 -8561.4061 -8722.3921 -8722.3921 311.43825 311.43825 85092.059 85092.059 1200.4499 1200.4499 39000 -8578.1767 -8578.1767 -8737.9154 -8737.9154 309.0255 309.0255 85284.932 85284.932 6.9105405 6.9105405 Loop time of 60.0902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.692 hours/ns, 16.642 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 | 59.317 | 59.317 | 59.317 | 0.0 | 98.71 Neigh | 0.15648 | 0.15648 | 0.15648 | 0.0 | 0.26 Comm | 0.088873 | 0.088873 | 0.088873 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.46744 | 0.46744 | 0.46744 | 0.0 | 0.78 Other | | 0.06068 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610672 ave 610672 max 610672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610672 Ave neighs/atom = 152.668 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.187953007943, Press = 31.3882333743814 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8578.1767 -8578.1767 -8737.9154 -8737.9154 309.0255 309.0255 85284.932 85284.932 6.9105405 6.9105405 40000 -8578.5047 -8578.5047 -8745.5198 -8745.5198 323.10199 323.10199 85467.392 85467.392 1021.8624 1021.8624 Loop time of 58.8019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.334 hours/ns, 17.006 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 | 58.159 | 58.159 | 58.159 | 0.0 | 98.91 Neigh | 0.11714 | 0.11714 | 0.11714 | 0.0 | 0.20 Comm | 0.089075 | 0.089075 | 0.089075 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39573 | 0.39573 | 0.39573 | 0.0 | 0.67 Other | | 0.0408 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610450 ave 610450 max 610450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610450 Ave neighs/atom = 152.613 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.184824687262, Press = 30.303100024076 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8578.5047 -8578.5047 -8745.5198 -8745.5198 323.10199 323.10199 85467.392 85467.392 1021.8624 1021.8624 41000 -8596.7193 -8596.7193 -8754.3223 -8754.3223 304.89364 304.89364 85530.683 85530.683 -1565.1854 -1565.1854 Loop time of 56.1764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.538 ns/day, 15.605 hours/ns, 17.801 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 | 55.417 | 55.417 | 55.417 | 0.0 | 98.65 Neigh | 0.076657 | 0.076657 | 0.076657 | 0.0 | 0.14 Comm | 0.19919 | 0.19919 | 0.19919 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44226 | 0.44226 | 0.44226 | 0.0 | 0.79 Other | | 0.041 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609744 ave 609744 max 609744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609744 Ave neighs/atom = 152.436 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.175719486843, Press = 29.0924474832314 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8596.7193 -8596.7193 -8754.3223 -8754.3223 304.89364 304.89364 85530.683 85530.683 -1565.1854 -1565.1854 42000 -8586.5564 -8586.5564 -8752.2442 -8752.2442 320.53423 320.53423 85601.63 85601.63 -1784.1261 -1784.1261 Loop time of 56.254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.536 ns/day, 15.626 hours/ns, 17.777 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 | 55.563 | 55.563 | 55.563 | 0.0 | 98.77 Neigh | 0.10472 | 0.10472 | 0.10472 | 0.0 | 0.19 Comm | 0.089086 | 0.089086 | 0.089086 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41626 | 0.41626 | 0.41626 | 0.0 | 0.74 Other | | 0.08066 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609348 ave 609348 max 609348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609348 Ave neighs/atom = 152.337 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.19022999287, Press = 28.4670560302617 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8586.5564 -8586.5564 -8752.2442 -8752.2442 320.53423 320.53423 85601.63 85601.63 -1784.1261 -1784.1261 43000 -8604.7232 -8604.7232 -8762.3549 -8762.3549 304.94925 304.94925 85693.355 85693.355 659.23176 659.23176 Loop time of 57.1958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.511 ns/day, 15.888 hours/ns, 17.484 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 | 56.559 | 56.559 | 56.559 | 0.0 | 98.89 Neigh | 0.035988 | 0.035988 | 0.035988 | 0.0 | 0.06 Comm | 0.068393 | 0.068393 | 0.068393 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40184 | 0.40184 | 0.40184 | 0.0 | 0.70 Other | | 0.1309 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609024 ave 609024 max 609024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609024 Ave neighs/atom = 152.256 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.175496027188, Press = 27.7312680706176 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8604.7232 -8604.7232 -8762.3549 -8762.3549 304.94925 304.94925 85693.355 85693.355 659.23176 659.23176 44000 -8596.6894 -8596.6894 -8760.5597 -8760.5597 317.01804 317.01804 85808.214 85808.214 958.16521 958.16521 Loop time of 57.449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.504 ns/day, 15.958 hours/ns, 17.407 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 | 56.838 | 56.838 | 56.838 | 0.0 | 98.94 Neigh | 0.059508 | 0.059508 | 0.059508 | 0.0 | 0.10 Comm | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38147 | 0.38147 | 0.38147 | 0.0 | 0.66 Other | | 0.02094 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7427 ave 7427 max 7427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607614 ave 607614 max 607614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607614 Ave neighs/atom = 151.904 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.191796229234, Press = 27.176995800167 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8596.6894 -8596.6894 -8760.5597 -8760.5597 317.01804 317.01804 85808.214 85808.214 958.16521 958.16521 45000 -8611.8175 -8611.8175 -8768.8295 -8768.8295 303.7504 303.7504 85846.434 85846.434 1619.4125 1619.4125 Loop time of 55.1748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.326 hours/ns, 18.124 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 | 54.377 | 54.377 | 54.377 | 0.0 | 98.55 Neigh | 0.073617 | 0.073617 | 0.073617 | 0.0 | 0.13 Comm | 0.1823 | 0.1823 | 0.1823 | 0.0 | 0.33 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.50049 | 0.50049 | 0.50049 | 0.0 | 0.91 Other | | 0.04106 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608034 ave 608034 max 608034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608034 Ave neighs/atom = 152.008 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.171798757359, Press = 26.2056450981345 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8611.8175 -8611.8175 -8768.8295 -8768.8295 303.7504 303.7504 85846.434 85846.434 1619.4125 1619.4125 46000 -8612.469 -8612.469 -8776.0957 -8776.0957 316.54701 316.54701 86081.925 86081.925 -2710.7102 -2710.7102 Loop time of 56.0641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.573 hours/ns, 17.837 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 | 55.355 | 55.355 | 55.355 | 0.0 | 98.73 Neigh | 0.078426 | 0.078426 | 0.078426 | 0.0 | 0.14 Comm | 0.12826 | 0.12826 | 0.12826 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46062 | 0.46062 | 0.46062 | 0.0 | 0.82 Other | | 0.04229 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7437 ave 7437 max 7437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606262 ave 606262 max 606262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606262 Ave neighs/atom = 151.565 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.195395113825, Press = 25.358852471593 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8612.469 -8612.469 -8776.0957 -8776.0957 316.54701 316.54701 86081.925 86081.925 -2710.7102 -2710.7102 47000 -8618.874 -8618.874 -8777.6217 -8777.6217 307.10811 307.10811 86193.104 86193.104 1729.3138 1729.3138 Loop time of 58.2483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.180 hours/ns, 17.168 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 | 57.548 | 57.548 | 57.548 | 0.0 | 98.80 Neigh | 0.068926 | 0.068926 | 0.068926 | 0.0 | 0.12 Comm | 0.16861 | 0.16861 | 0.16861 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40186 | 0.40186 | 0.40186 | 0.0 | 0.69 Other | | 0.06099 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7426 ave 7426 max 7426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605240 ave 605240 max 605240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605240 Ave neighs/atom = 151.31 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.1687460865, Press = 25.8008654556583 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8618.874 -8618.874 -8777.6217 -8777.6217 307.10811 307.10811 86193.104 86193.104 1729.3138 1729.3138 48000 -8620.1006 -8620.1006 -8782.3061 -8782.3061 313.79749 313.79749 86273.571 86273.571 423.62243 423.62243 Loop time of 57.4227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.951 hours/ns, 17.415 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 | 56.743 | 56.743 | 56.743 | 0.0 | 98.82 Neigh | 0.038674 | 0.038674 | 0.038674 | 0.0 | 0.07 Comm | 0.11849 | 0.11849 | 0.11849 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48158 | 0.48158 | 0.48158 | 0.0 | 0.84 Other | | 0.04092 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7436 ave 7436 max 7436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604564 ave 604564 max 604564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604564 Ave neighs/atom = 151.141 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.18807458832, Press = 24.7954910575404 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8620.1006 -8620.1006 -8782.3061 -8782.3061 313.79749 313.79749 86273.571 86273.571 423.62243 423.62243 49000 -8624.1494 -8624.1494 -8787.8494 -8787.8494 316.68867 316.68867 86377.891 86377.891 1600.2453 1600.2453 Loop time of 55.8734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.520 hours/ns, 17.898 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 | 55.225 | 55.225 | 55.225 | 0.0 | 98.84 Neigh | 0.077958 | 0.077958 | 0.077958 | 0.0 | 0.14 Comm | 0.10829 | 0.10829 | 0.10829 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40135 | 0.40135 | 0.40135 | 0.0 | 0.72 Other | | 0.06088 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603748 ave 603748 max 603748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603748 Ave neighs/atom = 150.937 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.176470122533, Press = 24.3009815647819 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8624.1494 -8624.1494 -8787.8494 -8787.8494 316.68867 316.68867 86377.891 86377.891 1600.2453 1600.2453 50000 -8627.5817 -8627.5817 -8787.8968 -8787.8968 310.14033 310.14033 86559.33 86559.33 -637.35222 -637.35222 Loop time of 55.5609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.434 hours/ns, 17.998 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 | 54.901 | 54.901 | 54.901 | 0.0 | 98.81 Neigh | 0.097973 | 0.097973 | 0.097973 | 0.0 | 0.18 Comm | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41208 | 0.41208 | 0.41208 | 0.0 | 0.74 Other | | 0.02085 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7437 ave 7437 max 7437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603896 ave 603896 max 603896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603896 Ave neighs/atom = 150.974 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.192190376372, Press = 23.646103910814 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8627.5817 -8627.5817 -8787.8968 -8787.8968 310.14033 310.14033 86559.33 86559.33 -637.35222 -637.35222 51000 -8637.9668 -8637.9668 -8798.7881 -8798.7881 311.11964 311.11964 86633.02 86633.02 -3636.2901 -3636.2901 Loop time of 56.7082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.752 hours/ns, 17.634 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 | 55.96 | 55.96 | 55.96 | 0.0 | 98.68 Neigh | 0.096727 | 0.096727 | 0.096727 | 0.0 | 0.17 Comm | 0.088671 | 0.088671 | 0.088671 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52249 | 0.52249 | 0.52249 | 0.0 | 0.92 Other | | 0.04076 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602802 ave 602802 max 602802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602802 Ave neighs/atom = 150.701 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.168942849739, Press = 23.6258146684354 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8637.9668 -8637.9668 -8798.7881 -8798.7881 311.11964 311.11964 86633.02 86633.02 -3636.2901 -3636.2901 52000 -8640.1972 -8640.1972 -8802.8132 -8802.8132 314.59175 314.59175 86740.846 86740.846 -1002.9718 -1002.9718 Loop time of 55.1881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.330 hours/ns, 18.120 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 | 54.483 | 54.483 | 54.483 | 0.0 | 98.72 Neigh | 0.074341 | 0.074341 | 0.074341 | 0.0 | 0.13 Comm | 0.12894 | 0.12894 | 0.12894 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46119 | 0.46119 | 0.46119 | 0.0 | 0.84 Other | | 0.04071 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602186 ave 602186 max 602186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602186 Ave neighs/atom = 150.547 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.193882903091, Press = 22.173530275953 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8640.1972 -8640.1972 -8802.8132 -8802.8132 314.59175 314.59175 86740.846 86740.846 -1002.9718 -1002.9718 53000 -8641.4455 -8641.4455 -8805.2455 -8805.2455 316.88225 316.88225 86669.974 86669.974 1277.6107 1277.6107 Loop time of 53.1697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.769 hours/ns, 18.808 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 | 52.68 | 52.68 | 52.68 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098089 | 0.098089 | 0.098089 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33109 | 0.33109 | 0.33109 | 0.0 | 0.62 Other | | 0.06092 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 601360 ave 601360 max 601360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601360 Ave neighs/atom = 150.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.169308011761, Press = 22.01427572437 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8641.4455 -8641.4455 -8805.2455 -8805.2455 316.88225 316.88225 86669.974 86669.974 1277.6107 1277.6107 54000 -8643.9074 -8643.9074 -8805.8999 -8805.8999 313.38562 313.38562 86710.302 86710.302 1503.441 1503.441 Loop time of 54.4868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.135 hours/ns, 18.353 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 | 53.814 | 53.814 | 53.814 | 0.0 | 98.76 Neigh | 0.013309 | 0.013309 | 0.013309 | 0.0 | 0.02 Comm | 0.13857 | 0.13857 | 0.13857 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44067 | 0.44067 | 0.44067 | 0.0 | 0.81 Other | | 0.08057 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602064 ave 602064 max 602064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602064 Ave neighs/atom = 150.516 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.188475954693, Press = 21.8135386190649 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8643.9074 -8643.9074 -8805.8999 -8805.8999 313.38562 313.38562 86710.302 86710.302 1503.441 1503.441 55000 -8644.6852 -8644.6852 -8806.816 -8806.816 313.65308 313.65308 86730.627 86730.627 -439.8605 -439.8605 Loop time of 56.1707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.538 ns/day, 15.603 hours/ns, 17.803 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 | 55.348 | 55.348 | 55.348 | 0.0 | 98.54 Neigh | 0.058759 | 0.058759 | 0.058759 | 0.0 | 0.10 Comm | 0.14836 | 0.14836 | 0.14836 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53667 | 0.53667 | 0.53667 | 0.0 | 0.96 Other | | 0.07894 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 601356 ave 601356 max 601356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601356 Ave neighs/atom = 150.339 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.178066431298, Press = 21.0991442040915 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8644.6852 -8644.6852 -8806.816 -8806.816 313.65308 313.65308 86730.627 86730.627 -439.8605 -439.8605 56000 -8651.4125 -8651.4125 -8811.3648 -8811.3648 309.43855 309.43855 86673.789 86673.789 880.56024 880.56024 Loop time of 55.5544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.432 hours/ns, 18.000 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 | 54.991 | 54.991 | 54.991 | 0.0 | 98.99 Neigh | 0.059029 | 0.059029 | 0.059029 | 0.0 | 0.11 Comm | 0.090047 | 0.090047 | 0.090047 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37317 | 0.37317 | 0.37317 | 0.0 | 0.67 Other | | 0.0411 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602008 ave 602008 max 602008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602008 Ave neighs/atom = 150.502 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.20134324216, Press = 21.1263130126988 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8651.4125 -8651.4125 -8811.3648 -8811.3648 309.43855 309.43855 86673.789 86673.789 880.56024 880.56024 57000 -8649.7569 -8649.7569 -8812.4718 -8812.4718 314.78298 314.78298 86831.842 86831.842 -917.66055 -917.66055 Loop time of 57.0659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.852 hours/ns, 17.524 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 | 56.579 | 56.579 | 56.579 | 0.0 | 99.15 Neigh | 0.057459 | 0.057459 | 0.057459 | 0.0 | 0.10 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28074 | 0.28074 | 0.28074 | 0.0 | 0.49 Other | | 0.04064 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7402 ave 7402 max 7402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 600358 ave 600358 max 600358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600358 Ave neighs/atom = 150.089 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.168933765901, Press = 19.6527403786973 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8649.7569 -8649.7569 -8812.4718 -8812.4718 314.78298 314.78298 86831.842 86831.842 -917.66055 -917.66055 58000 -8655.0995 -8655.0995 -8815.15 -8815.15 309.62855 309.62855 86960.941 86960.941 1030.7411 1030.7411 Loop time of 53.9457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.985 hours/ns, 18.537 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 | 53.307 | 53.307 | 53.307 | 0.0 | 98.82 Neigh | 0.059163 | 0.059163 | 0.059163 | 0.0 | 0.11 Comm | 0.16848 | 0.16848 | 0.16848 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37059 | 0.37059 | 0.37059 | 0.0 | 0.69 Other | | 0.04074 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7414 ave 7414 max 7414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 600388 ave 600388 max 600388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600388 Ave neighs/atom = 150.097 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.210432979282, Press = 20.4068613444543 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8655.0995 -8655.0995 -8815.15 -8815.15 309.62855 309.62855 86960.941 86960.941 1030.7411 1030.7411 59000 -8663.8022 -8663.8022 -8824.9722 -8824.9722 311.79431 311.79431 87000.146 87000.146 -1638.7432 -1638.7432 Loop time of 54.6912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.192 hours/ns, 18.284 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 | 53.997 | 53.997 | 53.997 | 0.0 | 98.73 Neigh | 0.05655 | 0.05655 | 0.05655 | 0.0 | 0.10 Comm | 0.098824 | 0.098824 | 0.098824 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48185 | 0.48185 | 0.48185 | 0.0 | 0.88 Other | | 0.0565 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7391 ave 7391 max 7391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 599434 ave 599434 max 599434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 599434 Ave neighs/atom = 149.858 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.229722300946, Press = 20.0952707292084 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8663.8022 -8663.8022 -8824.9722 -8824.9722 311.79431 311.79431 87000.146 87000.146 -1638.7432 -1638.7432 60000 -8663.4267 -8663.4267 -8827.4388 -8827.4388 317.29245 317.29245 87049.865 87049.865 313.6707 313.6707 Loop time of 54.4042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.112 hours/ns, 18.381 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 | 53.739 | 53.739 | 53.739 | 0.0 | 98.78 Neigh | 0.11677 | 0.11677 | 0.11677 | 0.0 | 0.21 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40893 | 0.40893 | 0.40893 | 0.0 | 0.75 Other | | 0.03082 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 599292 ave 599292 max 599292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 599292 Ave neighs/atom = 149.823 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.201978879732, Press = 18.9955699206149 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8663.4267 -8663.4267 -8827.4388 -8827.4388 317.29245 317.29245 87049.865 87049.865 313.6707 313.6707 61000 -8668.5617 -8668.5617 -8829.948 -8829.948 312.21274 312.21274 87052.239 87052.239 3035.6858 3035.6858 Loop time of 54.0365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.010 hours/ns, 18.506 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 | 53.488 | 53.488 | 53.488 | 0.0 | 98.99 Neigh | 0.038048 | 0.038048 | 0.038048 | 0.0 | 0.07 Comm | 0.06788 | 0.06788 | 0.06788 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3816 | 0.3816 | 0.3816 | 0.0 | 0.71 Other | | 0.0607 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598992 ave 598992 max 598992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598992 Ave neighs/atom = 149.748 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.198709653364, Press = 18.7128028580218 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8668.5617 -8668.5617 -8829.948 -8829.948 312.21274 312.21274 87052.239 87052.239 3035.6858 3035.6858 62000 -8671.2917 -8671.2917 -8831.6647 -8831.6647 310.2523 310.2523 87172.827 87172.827 1004.8335 1004.8335 Loop time of 55.9452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.540 hours/ns, 17.875 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 | 55.326 | 55.326 | 55.326 | 0.0 | 98.89 Neigh | 0.078806 | 0.078806 | 0.078806 | 0.0 | 0.14 Comm | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.19 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.371 | 0.371 | 0.371 | 0.0 | 0.66 Other | | 0.06093 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7392 ave 7392 max 7392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598820 ave 598820 max 598820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598820 Ave neighs/atom = 149.705 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.196655184463, Press = 18.3436595412905 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8671.2917 -8671.2917 -8831.6647 -8831.6647 310.2523 310.2523 87172.827 87172.827 1004.8335 1004.8335 63000 -8673.04 -8673.04 -8838.7562 -8838.7562 320.58934 320.58934 87161.307 87161.307 2666.8309 2666.8309 Loop time of 57.3563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.506 ns/day, 15.932 hours/ns, 17.435 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 | 56.604 | 56.604 | 56.604 | 0.0 | 98.69 Neigh | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.28 Comm | 0.16847 | 0.16847 | 0.16847 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38349 | 0.38349 | 0.38349 | 0.0 | 0.67 Other | | 0.04076 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7371 ave 7371 max 7371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 599068 ave 599068 max 599068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 599068 Ave neighs/atom = 149.767 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.201110641766, Press = 18.2109890865209 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8673.04 -8673.04 -8838.7562 -8838.7562 320.58934 320.58934 87161.307 87161.307 2666.8309 2666.8309 64000 -8683.3459 -8683.3459 -8847.3723 -8847.3723 317.32016 317.32016 87240.199 87240.199 4308.1493 4308.1493 Loop time of 56.7536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.522 ns/day, 15.765 hours/ns, 17.620 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 | 56.093 | 56.093 | 56.093 | 0.0 | 98.84 Neigh | 0.074804 | 0.074804 | 0.074804 | 0.0 | 0.13 Comm | 0.10842 | 0.10842 | 0.10842 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41599 | 0.41599 | 0.41599 | 0.0 | 0.73 Other | | 0.06094 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7382 ave 7382 max 7382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597684 ave 597684 max 597684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597684 Ave neighs/atom = 149.421 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.212266924114, Press = 17.9043542306754 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8683.3459 -8683.3459 -8847.3723 -8847.3723 317.32016 317.32016 87240.199 87240.199 4308.1493 4308.1493 65000 -8687.0402 -8687.0402 -8847.9385 -8847.9385 311.26869 311.26869 87422.981 87422.981 -1730.3768 -1730.3768 Loop time of 55.3022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.362 hours/ns, 18.082 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 | 54.753 | 54.753 | 54.753 | 0.0 | 99.01 Neigh | 0.038539 | 0.038539 | 0.038539 | 0.0 | 0.07 Comm | 0.088257 | 0.088257 | 0.088257 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36127 | 0.36127 | 0.36127 | 0.0 | 0.65 Other | | 0.06096 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598024 ave 598024 max 598024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598024 Ave neighs/atom = 149.506 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.197068783276, Press = 17.5034636519471 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8687.0402 -8687.0402 -8847.9385 -8847.9385 311.26869 311.26869 87422.981 87422.981 -1730.3768 -1730.3768 66000 -8690.4645 -8690.4645 -8851.6407 -8851.6407 311.80612 311.80612 87471.029 87471.029 -2560.6869 -2560.6869 Loop time of 54.5559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.330 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 | 53.791 | 53.791 | 53.791 | 0.0 | 98.60 Neigh | 0.018603 | 0.018603 | 0.018603 | 0.0 | 0.03 Comm | 0.12857 | 0.12857 | 0.12857 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59672 | 0.59672 | 0.59672 | 0.0 | 1.09 Other | | 0.0209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7372 ave 7372 max 7372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598070 ave 598070 max 598070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598070 Ave neighs/atom = 149.518 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.219232331254, Press = 16.9726505889831 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8690.4645 -8690.4645 -8851.6407 -8851.6407 311.80612 311.80612 87471.029 87471.029 -2560.6869 -2560.6869 67000 -8684.2355 -8684.2355 -8849.2817 -8849.2817 319.29305 319.29305 87450.616 87450.616 1038.0026 1038.0026 Loop time of 56.3005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.639 hours/ns, 17.762 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 | 55.654 | 55.654 | 55.654 | 0.0 | 98.85 Neigh | 0.036632 | 0.036632 | 0.036632 | 0.0 | 0.07 Comm | 0.18832 | 0.18832 | 0.18832 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40074 | 0.40074 | 0.40074 | 0.0 | 0.71 Other | | 0.0207 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596126 ave 596126 max 596126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596126 Ave neighs/atom = 149.031 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.228046070136, Press = 17.1187333602038 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8684.2355 -8684.2355 -8849.2817 -8849.2817 319.29305 319.29305 87450.616 87450.616 1038.0026 1038.0026 68000 -8692.4253 -8692.4253 -8852.3786 -8852.3786 309.44047 309.44047 87511.653 87511.653 -3136.6276 -3136.6276 Loop time of 55.3806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.383 hours/ns, 18.057 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 | 54.709 | 54.709 | 54.709 | 0.0 | 98.79 Neigh | 0.0605 | 0.0605 | 0.0605 | 0.0 | 0.11 Comm | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46855 | 0.46855 | 0.46855 | 0.0 | 0.85 Other | | 0.02096 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7364 ave 7364 max 7364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596744 ave 596744 max 596744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596744 Ave neighs/atom = 149.186 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.25246128991, Press = 16.072780428112 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8692.4253 -8692.4253 -8852.3786 -8852.3786 309.44047 309.44047 87511.653 87511.653 -3136.6276 -3136.6276 69000 -8689.3334 -8689.3334 -8851.391 -8851.391 313.51156 313.51156 87466.216 87466.216 1542.9943 1542.9943 Loop time of 54.8157 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.227 hours/ns, 18.243 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 | 54.208 | 54.208 | 54.208 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40843 | 0.40843 | 0.40843 | 0.0 | 0.75 Other | | 0.04099 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7371 ave 7371 max 7371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596424 ave 596424 max 596424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596424 Ave neighs/atom = 149.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.272503957592, Press = 16.2549894691619 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8689.3334 -8689.3334 -8851.391 -8851.391 313.51156 313.51156 87466.216 87466.216 1542.9943 1542.9943 70000 -8692.3676 -8692.3676 -8856.398 -8856.398 317.32807 317.32807 87537.925 87537.925 1621.9968 1621.9968 Loop time of 56.8359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.788 hours/ns, 17.595 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 | 56.308 | 56.308 | 56.308 | 0.0 | 99.07 Neigh | 0.037914 | 0.037914 | 0.037914 | 0.0 | 0.07 Comm | 0.068178 | 0.068178 | 0.068178 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40051 | 0.40051 | 0.40051 | 0.0 | 0.70 Other | | 0.02078 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7376 ave 7376 max 7376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596444 ave 596444 max 596444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596444 Ave neighs/atom = 149.111 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.260118495041, Press = 16.4178601182763 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8692.3676 -8692.3676 -8856.398 -8856.398 317.32807 317.32807 87537.925 87537.925 1621.9968 1621.9968 71000 -8688.2046 -8688.2046 -8853.5049 -8853.5049 319.78461 319.78461 87597.798 87597.798 1036.9389 1036.9389 Loop time of 54.4691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.130 hours/ns, 18.359 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 | 54.04 | 54.04 | 54.04 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047503 | 0.047503 | 0.047503 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34003 | 0.34003 | 0.34003 | 0.0 | 0.62 Other | | 0.04102 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7366 ave 7366 max 7366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596478 ave 596478 max 596478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596478 Ave neighs/atom = 149.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.255497207607, Press = 15.8392970860369 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8688.2046 -8688.2046 -8853.5049 -8853.5049 319.78461 319.78461 87597.798 87597.798 1036.9389 1036.9389 72000 -8695.8299 -8695.8299 -8859.4684 -8859.4684 316.56993 316.56993 87667.471 87667.471 -360.11278 -360.11278 Loop time of 55.7778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.494 hours/ns, 17.928 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 | 55.19 | 55.19 | 55.19 | 0.0 | 98.95 Neigh | 0.036452 | 0.036452 | 0.036452 | 0.0 | 0.07 Comm | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38179 | 0.38179 | 0.38179 | 0.0 | 0.68 Other | | 0.02083 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7367 ave 7367 max 7367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596006 ave 596006 max 596006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596006 Ave neighs/atom = 149.001 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.240591801979, Press = 15.9136370121563 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8695.8299 -8695.8299 -8859.4684 -8859.4684 316.56993 316.56993 87667.471 87667.471 -360.11278 -360.11278 73000 -8703.4064 -8703.4064 -8862.694 -8862.694 308.15275 308.15275 87718.791 87718.791 294.92103 294.92103 Loop time of 55.4936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.415 hours/ns, 18.020 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 | 54.901 | 54.901 | 54.901 | 0.0 | 98.93 Neigh | 0.10147 | 0.10147 | 0.10147 | 0.0 | 0.18 Comm | 0.088844 | 0.088844 | 0.088844 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34132 | 0.34132 | 0.34132 | 0.0 | 0.62 Other | | 0.06078 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7378 ave 7378 max 7378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594968 ave 594968 max 594968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594968 Ave neighs/atom = 148.742 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.235487428785, Press = 15.490002438099 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8703.4064 -8703.4064 -8862.694 -8862.694 308.15275 308.15275 87718.791 87718.791 294.92103 294.92103 74000 -8700.6319 -8700.6319 -8862.7445 -8862.7445 313.61773 313.61773 87668.798 87668.798 1594.016 1594.016 Loop time of 55.1445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.567 ns/day, 15.318 hours/ns, 18.134 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 | 54.523 | 54.523 | 54.523 | 0.0 | 98.87 Neigh | 0.056244 | 0.056244 | 0.056244 | 0.0 | 0.10 Comm | 0.071016 | 0.071016 | 0.071016 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41278 | 0.41278 | 0.41278 | 0.0 | 0.75 Other | | 0.08095 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7352 ave 7352 max 7352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594648 ave 594648 max 594648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594648 Ave neighs/atom = 148.662 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.227891625567, Press = 15.6764751839137 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8700.6319 -8700.6319 -8862.7445 -8862.7445 313.61773 313.61773 87668.798 87668.798 1594.016 1594.016 75000 -8712.1572 -8712.1572 -8872.2272 -8872.2272 309.66624 309.66624 87761.412 87761.412 945.59075 945.59075 Loop time of 55.0562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.293 hours/ns, 18.163 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 | 54.238 | 54.238 | 54.238 | 0.0 | 98.51 Neigh | 0.087581 | 0.087581 | 0.087581 | 0.0 | 0.16 Comm | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.50135 | 0.50135 | 0.50135 | 0.0 | 0.91 Other | | 0.1209 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7353 ave 7353 max 7353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594832 ave 594832 max 594832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594832 Ave neighs/atom = 148.708 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.199809913466, Press = 15.2148971145657 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8712.1572 -8712.1572 -8872.2272 -8872.2272 309.66624 309.66624 87761.412 87761.412 945.59075 945.59075 76000 -8708.3654 -8708.3654 -8870.8953 -8870.8953 314.42508 314.42508 87826.316 87826.316 -2563.4042 -2563.4042 Loop time of 60.1008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.695 hours/ns, 16.639 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 | 59.516 | 59.516 | 59.516 | 0.0 | 99.03 Neigh | 0.093514 | 0.093514 | 0.093514 | 0.0 | 0.16 Comm | 0.098385 | 0.098385 | 0.098385 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33162 | 0.33162 | 0.33162 | 0.0 | 0.55 Other | | 0.06079 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7353 ave 7353 max 7353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594442 ave 594442 max 594442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594442 Ave neighs/atom = 148.611 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.198286655508, Press = 15.042059565253 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8708.3654 -8708.3654 -8870.8953 -8870.8953 314.42508 314.42508 87826.316 87826.316 -2563.4042 -2563.4042 77000 -8712.1767 -8712.1767 -8875.5605 -8875.5605 316.07713 316.07713 87893.312 87893.312 -2936.9478 -2936.9478 Loop time of 61.1907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.997 hours/ns, 16.342 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.503 | 60.503 | 60.503 | 0.0 | 98.88 Neigh | 0.058655 | 0.058655 | 0.058655 | 0.0 | 0.10 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44067 | 0.44067 | 0.44067 | 0.0 | 0.72 Other | | 0.08075 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7367 ave 7367 max 7367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594006 ave 594006 max 594006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594006 Ave neighs/atom = 148.501 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.204218421177, Press = 14.4347726473229 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8712.1767 -8712.1767 -8875.5605 -8875.5605 316.07713 316.07713 87893.312 87893.312 -2936.9478 -2936.9478 78000 -8709.9383 -8709.9383 -8873.6671 -8873.6671 316.74442 316.74442 87929.205 87929.205 -554.59768 -554.59768 Loop time of 60.0428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.439 ns/day, 16.679 hours/ns, 16.655 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.515 | 59.515 | 59.515 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097482 | 0.097482 | 0.097482 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40923 | 0.40923 | 0.40923 | 0.0 | 0.68 Other | | 0.02124 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7365 ave 7365 max 7365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593956 ave 593956 max 593956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593956 Ave neighs/atom = 148.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.241317170142, Press = 14.8297575097684 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8709.9383 -8709.9383 -8873.6671 -8873.6671 316.74442 316.74442 87929.205 87929.205 -554.59768 -554.59768 79000 -8717.5456 -8717.5456 -8879.768 -8879.768 313.83019 313.83019 87954.426 87954.426 1188.5901 1188.5901 Loop time of 60.065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.685 hours/ns, 16.649 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.52 | 59.52 | 59.52 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12386 | 0.12386 | 0.12386 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36004 | 0.36004 | 0.36004 | 0.0 | 0.60 Other | | 0.06065 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593346 ave 593346 max 593346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593346 Ave neighs/atom = 148.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.254114014156, Press = 14.5747672704042 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8717.5456 -8717.5456 -8879.768 -8879.768 313.83019 313.83019 87954.426 87954.426 1188.5901 1188.5901 80000 -8725.4032 -8725.4032 -8884.578 -8884.578 307.93441 307.93441 87935.475 87935.475 199.38252 199.38252 Loop time of 59.8656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.629 hours/ns, 16.704 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 | 59.262 | 59.262 | 59.262 | 0.0 | 98.99 Neigh | 0.094278 | 0.094278 | 0.094278 | 0.0 | 0.16 Comm | 0.1482 | 0.1482 | 0.1482 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34076 | 0.34076 | 0.34076 | 0.0 | 0.57 Other | | 0.02073 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7343 ave 7343 max 7343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593078 ave 593078 max 593078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593078 Ave neighs/atom = 148.269 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.247042240719, Press = 14.0515478300109 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8725.4032 -8725.4032 -8884.578 -8884.578 307.93441 307.93441 87935.475 87935.475 199.38252 199.38252 81000 -8717.9177 -8717.9177 -8878.9965 -8878.9965 311.61801 311.61801 87979.988 87979.988 -879.7258 -879.7258 Loop time of 57.7403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.039 hours/ns, 17.319 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 | 57.134 | 57.134 | 57.134 | 0.0 | 98.95 Neigh | 0.037184 | 0.037184 | 0.037184 | 0.0 | 0.06 Comm | 0.10782 | 0.10782 | 0.10782 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42017 | 0.42017 | 0.42017 | 0.0 | 0.73 Other | | 0.04064 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592816 ave 592816 max 592816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592816 Ave neighs/atom = 148.204 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.231053589365, Press = 13.7986411778397 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8717.9177 -8717.9177 -8878.9965 -8878.9965 311.61801 311.61801 87979.988 87979.988 -879.7258 -879.7258 82000 -8724.1918 -8724.1918 -8887.166 -8887.166 315.28453 315.28453 88068.369 88068.369 -1220.3982 -1220.3982 Loop time of 63.0001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.500 hours/ns, 15.873 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.215 | 62.215 | 62.215 | 0.0 | 98.75 Neigh | 0.11382 | 0.11382 | 0.11382 | 0.0 | 0.18 Comm | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45224 | 0.45224 | 0.45224 | 0.0 | 0.72 Other | | 0.07057 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592572 ave 592572 max 592572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592572 Ave neighs/atom = 148.143 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.246206960828, Press = 14.1618184383869 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8724.1918 -8724.1918 -8887.166 -8887.166 315.28453 315.28453 88068.369 88068.369 -1220.3982 -1220.3982 83000 -8722.6792 -8722.6792 -8885.0602 -8885.0602 314.13714 314.13714 88131.459 88131.459 -21.122874 -21.122874 Loop time of 67.2482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.680 hours/ns, 14.870 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 | 66.503 | 66.503 | 66.503 | 0.0 | 98.89 Neigh | 0.082363 | 0.082363 | 0.082363 | 0.0 | 0.12 Comm | 0.10717 | 0.10717 | 0.10717 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49458 | 0.49458 | 0.49458 | 0.0 | 0.74 Other | | 0.0609 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7351 ave 7351 max 7351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592618 ave 592618 max 592618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592618 Ave neighs/atom = 148.155 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.273529035909, Press = 13.4447167010347 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8722.6792 -8722.6792 -8885.0602 -8885.0602 314.13714 314.13714 88131.459 88131.459 -21.122874 -21.122874 84000 -8722.7513 -8722.7513 -8883.9508 -8883.9508 311.85141 311.85141 88095.224 88095.224 2559.9405 2559.9405 Loop time of 67.3026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.695 hours/ns, 14.858 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 | 66.59 | 66.59 | 66.59 | 0.0 | 98.94 Neigh | 0.1353 | 0.1353 | 0.1353 | 0.0 | 0.20 Comm | 0.11711 | 0.11711 | 0.11711 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38946 | 0.38946 | 0.38946 | 0.0 | 0.58 Other | | 0.07054 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7345 ave 7345 max 7345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592400 ave 592400 max 592400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592400 Ave neighs/atom = 148.1 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.274998861604, Press = 13.4227151831441 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8722.7513 -8722.7513 -8883.9508 -8883.9508 311.85141 311.85141 88095.224 88095.224 2559.9405 2559.9405 85000 -8728.4645 -8728.4645 -8889.6377 -8889.6377 311.80045 311.80045 88140.85 88140.85 1006.809 1006.809 Loop time of 67.3215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.700 hours/ns, 14.854 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 | 66.695 | 66.695 | 66.695 | 0.0 | 99.07 Neigh | 0.058965 | 0.058965 | 0.058965 | 0.0 | 0.09 Comm | 0.099545 | 0.099545 | 0.099545 | 0.0 | 0.15 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.44258 | 0.44258 | 0.44258 | 0.0 | 0.66 Other | | 0.02497 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7347 ave 7347 max 7347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592028 ave 592028 max 592028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592028 Ave neighs/atom = 148.007 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.304691300013, Press = 13.4904052944039 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8728.4645 -8728.4645 -8889.6377 -8889.6377 311.80045 311.80045 88140.85 88140.85 1006.809 1006.809 86000 -8723.1787 -8723.1787 -8888.059 -8888.059 318.97205 318.97205 88257.057 88257.057 203.4824 203.4824 Loop time of 67.119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.644 hours/ns, 14.899 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 | 66.342 | 66.342 | 66.342 | 0.0 | 98.84 Neigh | 0.095704 | 0.095704 | 0.095704 | 0.0 | 0.14 Comm | 0.12746 | 0.12746 | 0.12746 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49144 | 0.49144 | 0.49144 | 0.0 | 0.73 Other | | 0.06214 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7334 ave 7334 max 7334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591110 ave 591110 max 591110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591110 Ave neighs/atom = 147.778 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.311586451467, Press = 13.2049982551641 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8723.1787 -8723.1787 -8888.059 -8888.059 318.97205 318.97205 88257.057 88257.057 203.4824 203.4824 87000 -8731.0684 -8731.0684 -8893.9438 -8893.9438 315.09357 315.09357 88259.835 88259.835 -1729.97 -1729.97 Loop time of 67.1802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.661 hours/ns, 14.885 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 | 66.423 | 66.423 | 66.423 | 0.0 | 98.87 Neigh | 0.094866 | 0.094866 | 0.094866 | 0.0 | 0.14 Comm | 0.16768 | 0.16768 | 0.16768 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43445 | 0.43445 | 0.43445 | 0.0 | 0.65 Other | | 0.06056 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7328 ave 7328 max 7328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591372 ave 591372 max 591372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591372 Ave neighs/atom = 147.843 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.320978302875, Press = 12.8690477934003 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8731.0684 -8731.0684 -8893.9438 -8893.9438 315.09357 315.09357 88259.835 88259.835 -1729.97 -1729.97 88000 -8735.2655 -8735.2655 -8893.8983 -8893.8983 306.8859 306.8859 88264.683 88264.683 -1196.8627 -1196.8627 Loop time of 66.926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.591 hours/ns, 14.942 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.218 | 66.218 | 66.218 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46941 | 0.46941 | 0.46941 | 0.0 | 0.70 Other | | 0.09166 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7335 ave 7335 max 7335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591278 ave 591278 max 591278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591278 Ave neighs/atom = 147.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334923128622, Press = 13.1475031847664 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8735.2655 -8735.2655 -8893.8983 -8893.8983 306.8859 306.8859 88264.683 88264.683 -1196.8627 -1196.8627 89000 -8728.9703 -8728.9703 -8891.5085 -8891.5085 314.4411 314.4411 88290.756 88290.756 740.0542 740.0542 Loop time of 65.0122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.059 hours/ns, 15.382 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.436 | 64.436 | 64.436 | 0.0 | 99.11 Neigh | 0.036909 | 0.036909 | 0.036909 | 0.0 | 0.06 Comm | 0.12734 | 0.12734 | 0.12734 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37076 | 0.37076 | 0.37076 | 0.0 | 0.57 Other | | 0.04069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7336 ave 7336 max 7336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591190 ave 591190 max 591190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591190 Ave neighs/atom = 147.798 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.348382406699, Press = 12.934375850945 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8728.9703 -8728.9703 -8891.5085 -8891.5085 314.4411 314.4411 88290.756 88290.756 740.0542 740.0542 90000 -8735.1283 -8735.1283 -8895.9346 -8895.9346 311.09051 311.09051 88321.63 88321.63 2363.5603 2363.5603 Loop time of 65.4572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.183 hours/ns, 15.277 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 | 64.859 | 64.859 | 64.859 | 0.0 | 99.09 Neigh | 0.059128 | 0.059128 | 0.059128 | 0.0 | 0.09 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3908 | 0.3908 | 0.3908 | 0.0 | 0.60 Other | | 0.02053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7340 ave 7340 max 7340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591020 ave 591020 max 591020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591020 Ave neighs/atom = 147.755 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.349341837241, Press = 12.3234666762521 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8735.1283 -8735.1283 -8895.9346 -8895.9346 311.09051 311.09051 88321.63 88321.63 2363.5603 2363.5603 91000 -8734.1201 -8734.1201 -8897.9818 -8897.9818 317.00152 317.00152 88273.98 88273.98 1188.8496 1188.8496 Loop time of 64.1254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.813 hours/ns, 15.594 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.505 | 63.505 | 63.505 | 0.0 | 99.03 Neigh | 0.05793 | 0.05793 | 0.05793 | 0.0 | 0.09 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3811 | 0.3811 | 0.3811 | 0.0 | 0.59 Other | | 0.07392 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590450 ave 590450 max 590450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590450 Ave neighs/atom = 147.613 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.370721616296, Press = 12.803652336568 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8734.1201 -8734.1201 -8897.9818 -8897.9818 317.00152 317.00152 88273.98 88273.98 1188.8496 1188.8496 92000 -8739.9132 -8739.9132 -8901.4274 -8901.4274 312.46017 312.46017 88354.549 88354.549 -1737.219 -1737.219 Loop time of 65.9217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.312 hours/ns, 15.170 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 | 65.117 | 65.117 | 65.117 | 0.0 | 98.78 Neigh | 0.058477 | 0.058477 | 0.058477 | 0.0 | 0.09 Comm | 0.20772 | 0.20772 | 0.20772 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45768 | 0.45768 | 0.45768 | 0.0 | 0.69 Other | | 0.08074 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7325 ave 7325 max 7325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590476 ave 590476 max 590476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590476 Ave neighs/atom = 147.619 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.377053906021, Press = 12.2537141072519 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8739.9132 -8739.9132 -8901.4274 -8901.4274 312.46017 312.46017 88354.549 88354.549 -1737.219 -1737.219 93000 -8737.1996 -8737.1996 -8900.3067 -8900.3067 315.54183 315.54183 88438.069 88438.069 -1068.9481 -1068.9481 Loop time of 64.4555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.904 hours/ns, 15.515 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.639 | 63.639 | 63.639 | 0.0 | 98.73 Neigh | 0.058606 | 0.058606 | 0.058606 | 0.0 | 0.09 Comm | 0.24702 | 0.24702 | 0.24702 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45089 | 0.45089 | 0.45089 | 0.0 | 0.70 Other | | 0.0604 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7329 ave 7329 max 7329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590810 ave 590810 max 590810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590810 Ave neighs/atom = 147.702 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.392996154694, Press = 12.1764550881786 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8737.1996 -8737.1996 -8900.3067 -8900.3067 315.54183 315.54183 88438.069 88438.069 -1068.9481 -1068.9481 94000 -8737.8172 -8737.8172 -8902.4103 -8902.4103 318.41648 318.41648 88570.447 88570.447 -499.67206 -499.67206 Loop time of 61.8649 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.185 hours/ns, 16.164 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.109 | 61.109 | 61.109 | 0.0 | 98.78 Neigh | 0.05684 | 0.05684 | 0.05684 | 0.0 | 0.09 Comm | 0.18751 | 0.18751 | 0.18751 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43034 | 0.43034 | 0.43034 | 0.0 | 0.70 Other | | 0.08077 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7307 ave 7307 max 7307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589364 ave 589364 max 589364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589364 Ave neighs/atom = 147.341 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.388342413332, Press = 12.3396198454516 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8737.8172 -8737.8172 -8902.4103 -8902.4103 318.41648 318.41648 88570.447 88570.447 -499.67206 -499.67206 95000 -8740.9859 -8740.9859 -8902.4158 -8902.4158 312.29698 312.29698 88473.941 88473.941 2273.0479 2273.0479 Loop time of 62.224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.389 ns/day, 17.284 hours/ns, 16.071 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.529 | 61.529 | 61.529 | 0.0 | 98.88 Neigh | 0.037217 | 0.037217 | 0.037217 | 0.0 | 0.06 Comm | 0.18748 | 0.18748 | 0.18748 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39875 | 0.39875 | 0.39875 | 0.0 | 0.64 Other | | 0.072 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590024 ave 590024 max 590024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590024 Ave neighs/atom = 147.506 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.393876985904, Press = 12.073260456621 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8740.9859 -8740.9859 -8902.4158 -8902.4158 312.29698 312.29698 88473.941 88473.941 2273.0479 2273.0479 96000 -8742.5885 -8742.5885 -8905.2519 -8905.2519 314.68346 314.68346 88578.253 88578.253 663.93481 663.93481 Loop time of 59.7231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.590 hours/ns, 16.744 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.176 | 59.176 | 59.176 | 0.0 | 99.08 Neigh | 0.054253 | 0.054253 | 0.054253 | 0.0 | 0.09 Comm | 0.063121 | 0.063121 | 0.063121 | 0.0 | 0.11 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37971 | 0.37971 | 0.37971 | 0.0 | 0.64 Other | | 0.0505 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7328 ave 7328 max 7328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590008 ave 590008 max 590008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590008 Ave neighs/atom = 147.502 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.41091405881, Press = 11.6815245586673 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8742.5885 -8742.5885 -8905.2519 -8905.2519 314.68346 314.68346 88578.253 88578.253 663.93481 663.93481 97000 -8735.2019 -8735.2019 -8900.2353 -8900.2353 319.2684 319.2684 88596.665 88596.665 -2898.8591 -2898.8591 Loop time of 60.7979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.888 hours/ns, 16.448 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.11 | 60.11 | 60.11 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22716 | 0.22716 | 0.22716 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33988 | 0.33988 | 0.33988 | 0.0 | 0.56 Other | | 0.1208 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589522 ave 589522 max 589522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589522 Ave neighs/atom = 147.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413122766238, Press = 11.6266942440753 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8735.2019 -8735.2019 -8900.2353 -8900.2353 319.2684 319.2684 88596.665 88596.665 -2898.8591 -2898.8591 98000 -8744.3805 -8744.3805 -8906.6774 -8906.6774 313.9744 313.9744 88492.592 88492.592 -261.19669 -261.19669 Loop time of 58.2904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.192 hours/ns, 17.155 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.58 | 57.58 | 57.58 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14711 | 0.14711 | 0.14711 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.45075 | 0.45075 | 0.45075 | 0.0 | 0.77 Other | | 0.1124 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7298 ave 7298 max 7298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588986 ave 588986 max 588986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588986 Ave neighs/atom = 147.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420799714644, Press = 11.3756628003919 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8744.3805 -8744.3805 -8906.6774 -8906.6774 313.9744 313.9744 88492.592 88492.592 -261.19669 -261.19669 99000 -8743.827 -8743.827 -8906.9228 -8906.9228 315.52002 315.52002 88606.723 88606.723 -2029.7724 -2029.7724 Loop time of 60.106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.696 hours/ns, 16.637 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.42 | 59.42 | 59.42 | 0.0 | 98.86 Neigh | 0.037313 | 0.037313 | 0.037313 | 0.0 | 0.06 Comm | 0.18754 | 0.18754 | 0.18754 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38022 | 0.38022 | 0.38022 | 0.0 | 0.63 Other | | 0.0808 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7307 ave 7307 max 7307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588940 ave 588940 max 588940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588940 Ave neighs/atom = 147.235 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.398506570862, Press = 10.9662530002412 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8743.827 -8743.827 -8906.9228 -8906.9228 315.52002 315.52002 88606.723 88606.723 -2029.7724 -2029.7724 100000 -8751.0527 -8751.0527 -8912.8376 -8912.8376 312.98387 312.98387 88674.983 88674.983 -677.33524 -677.33524 Loop time of 61.0982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.972 hours/ns, 16.367 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.447 | 60.447 | 60.447 | 0.0 | 98.93 Neigh | 0.033265 | 0.033265 | 0.033265 | 0.0 | 0.05 Comm | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40956 | 0.40956 | 0.40956 | 0.0 | 0.67 Other | | 0.06069 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588676 ave 588676 max 588676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588676 Ave neighs/atom = 147.169 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.387103474529, Press = 11.1189267833278 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8751.0527 -8751.0527 -8912.8376 -8912.8376 312.98387 312.98387 88674.983 88674.983 -677.33524 -677.33524 101000 -8747.4463 -8747.4463 -8909.9771 -8909.9771 314.42687 314.42687 88729.603 88729.603 -1730.3003 -1730.3003 Loop time of 62.3312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.386 ns/day, 17.314 hours/ns, 16.043 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 | 61.559 | 61.559 | 61.559 | 0.0 | 98.76 Neigh | 0.058394 | 0.058394 | 0.058394 | 0.0 | 0.09 Comm | 0.067337 | 0.067337 | 0.067337 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.58261 | 0.58261 | 0.58261 | 0.0 | 0.93 Other | | 0.06388 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588780 ave 588780 max 588780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588780 Ave neighs/atom = 147.195 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.36956996506, Press = 10.8397031145725 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8747.4463 -8747.4463 -8909.9771 -8909.9771 314.42687 314.42687 88729.603 88729.603 -1730.3003 -1730.3003 102000 -8753.8417 -8753.8417 -8916.7356 -8916.7356 315.12919 315.12919 88859.44 88859.44 714.26262 714.26262 Loop time of 59.2128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.448 hours/ns, 16.888 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.355 | 58.355 | 58.355 | 0.0 | 98.55 Neigh | 0.15604 | 0.15604 | 0.15604 | 0.0 | 0.26 Comm | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49943 | 0.49943 | 0.49943 | 0.0 | 0.84 Other | | 0.04057 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587592 ave 587592 max 587592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587592 Ave neighs/atom = 146.898 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.367923956708, Press = 11.2261483452811 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8753.8417 -8753.8417 -8916.7356 -8916.7356 315.12919 315.12919 88859.44 88859.44 714.26262 714.26262 103000 -8753.3295 -8753.3295 -8916.1653 -8916.1653 315.01687 315.01687 88946.014 88946.014 -3000.6263 -3000.6263 Loop time of 59.1903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.460 ns/day, 16.442 hours/ns, 16.895 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.472 | 58.472 | 58.472 | 0.0 | 98.79 Neigh | 0.058875 | 0.058875 | 0.058875 | 0.0 | 0.10 Comm | 0.17769 | 0.17769 | 0.17769 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46092 | 0.46092 | 0.46092 | 0.0 | 0.78 Other | | 0.02051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7307 ave 7307 max 7307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587246 ave 587246 max 587246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587246 Ave neighs/atom = 146.811 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.355345350376, Press = 10.9261621987267 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8753.3295 -8753.3295 -8916.1653 -8916.1653 315.01687 315.01687 88946.014 88946.014 -3000.6263 -3000.6263 104000 -8760.0307 -8760.0307 -8920.1356 -8920.1356 309.73392 309.73392 89076.591 89076.591 512.02664 512.02664 Loop time of 57.2414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.900 hours/ns, 17.470 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 | 56.656 | 56.656 | 56.656 | 0.0 | 98.98 Neigh | 0.037438 | 0.037438 | 0.037438 | 0.0 | 0.07 Comm | 0.14774 | 0.14774 | 0.14774 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35999 | 0.35999 | 0.35999 | 0.0 | 0.63 Other | | 0.04047 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586582 ave 586582 max 586582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586582 Ave neighs/atom = 146.645 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.350928877408, Press = 10.8760693995723 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8760.0307 -8760.0307 -8920.1356 -8920.1356 309.73392 309.73392 89076.591 89076.591 512.02664 512.02664 105000 -8755.7466 -8755.7466 -8920.2066 -8920.2066 318.15892 318.15892 89130.594 89130.594 -1464.7151 -1464.7151 Loop time of 59.0842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.462 ns/day, 16.412 hours/ns, 16.925 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.37 | 58.37 | 58.37 | 0.0 | 98.79 Neigh | 0.058952 | 0.058952 | 0.058952 | 0.0 | 0.10 Comm | 0.1477 | 0.1477 | 0.1477 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44661 | 0.44661 | 0.44661 | 0.0 | 0.76 Other | | 0.06074 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7301 ave 7301 max 7301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586106 ave 586106 max 586106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586106 Ave neighs/atom = 146.526 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.349187764486, Press = 10.7115164346759 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8755.7466 -8755.7466 -8920.2066 -8920.2066 318.15892 318.15892 89130.594 89130.594 -1464.7151 -1464.7151 106000 -8760.0462 -8760.0462 -8928.288 -8928.288 325.47515 325.47515 89133.752 89133.752 -332.64133 -332.64133 Loop time of 56.4361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.677 hours/ns, 17.719 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.949 | 55.949 | 55.949 | 0.0 | 99.14 Neigh | 0.057758 | 0.057758 | 0.057758 | 0.0 | 0.10 Comm | 0.12796 | 0.12796 | 0.12796 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28085 | 0.28085 | 0.28085 | 0.0 | 0.50 Other | | 0.02044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7297 ave 7297 max 7297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586994 ave 586994 max 586994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586994 Ave neighs/atom = 146.749 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.345071706241, Press = 10.7009898285211 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8760.0462 -8760.0462 -8928.288 -8928.288 325.47515 325.47515 89133.752 89133.752 -332.64133 -332.64133 107000 -8766.3031 -8766.3031 -8927.7853 -8927.7853 312.39824 312.39824 89181.867 89181.867 2464.9562 2464.9562 Loop time of 52.7827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.662 hours/ns, 18.946 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 | 52.249 | 52.249 | 52.249 | 0.0 | 98.99 Neigh | 0.098569 | 0.098569 | 0.098569 | 0.0 | 0.19 Comm | 0.077564 | 0.077564 | 0.077564 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32709 | 0.32709 | 0.32709 | 0.0 | 0.62 Other | | 0.0306 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585568 ave 585568 max 585568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585568 Ave neighs/atom = 146.392 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.343165521123, Press = 10.3846363633586 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8766.3031 -8766.3031 -8927.7853 -8927.7853 312.39824 312.39824 89181.867 89181.867 2464.9562 2464.9562 108000 -8782.2746 -8782.2746 -8942.6746 -8942.6746 310.30462 310.30462 89399.784 89399.784 1665.0926 1665.0926 Loop time of 53.3037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.807 hours/ns, 18.760 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 | 52.75 | 52.75 | 52.75 | 0.0 | 98.96 Neigh | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.24 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28029 | 0.28029 | 0.28029 | 0.0 | 0.53 Other | | 0.04048 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584112 ave 584112 max 584112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584112 Ave neighs/atom = 146.028 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.343972950006, Press = 10.5078142668383 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8782.2746 -8782.2746 -8942.6746 -8942.6746 310.30462 310.30462 89399.784 89399.784 1665.0926 1665.0926 109000 -8792.156 -8792.156 -8950.1663 -8950.1663 305.68169 305.68169 89452.741 89452.741 1102.9793 1102.9793 Loop time of 49.9537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.730 ns/day, 13.876 hours/ns, 20.019 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 | 49.366 | 49.366 | 49.366 | 0.0 | 98.82 Neigh | 0.077174 | 0.077174 | 0.077174 | 0.0 | 0.15 Comm | 0.087672 | 0.087672 | 0.087672 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36196 | 0.36196 | 0.36196 | 0.0 | 0.72 Other | | 0.06089 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7259 ave 7259 max 7259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584014 ave 584014 max 584014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584014 Ave neighs/atom = 146.004 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.335562682395, Press = 10.3670943694192 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8792.156 -8792.156 -8950.1663 -8950.1663 305.68169 305.68169 89452.741 89452.741 1102.9793 1102.9793 110000 -8787.993 -8787.993 -8951.7455 -8951.7455 316.79047 316.79047 89511.302 89511.302 -1263.9082 -1263.9082 Loop time of 50.1075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.919 hours/ns, 19.957 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.638 | 49.638 | 49.638 | 0.0 | 99.06 Neigh | 0.038795 | 0.038795 | 0.038795 | 0.0 | 0.08 Comm | 0.067694 | 0.067694 | 0.067694 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34254 | 0.34254 | 0.34254 | 0.0 | 0.68 Other | | 0.02052 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7279 ave 7279 max 7279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584662 ave 584662 max 584662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584662 Ave neighs/atom = 146.166 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.325249589092, Press = 10.198149717893 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8787.993 -8787.993 -8951.7455 -8951.7455 316.79047 316.79047 89511.302 89511.302 -1263.9082 -1263.9082 111000 -8793.6575 -8793.6575 -8957.919 -8957.919 317.77507 317.77507 89620.337 89620.337 3561.9916 3561.9916 Loop time of 51.811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.392 hours/ns, 19.301 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 | 51.293 | 51.293 | 51.293 | 0.0 | 99.00 Neigh | 0.12664 | 0.12664 | 0.12664 | 0.0 | 0.24 Comm | 0.06801 | 0.06801 | 0.06801 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2624 | 0.2624 | 0.2624 | 0.0 | 0.51 Other | | 0.06078 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584216 ave 584216 max 584216 min Histogram: 1 0 0 0 0 0 0 0 0 0 To of neighbors = 594002 Ave neighs/atom = 148.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20867541988, Press = 8.95470158905269 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8762.4452 -8762.4452 -8902.6991 -8902.6991 271.33078 271.33078 87813.805 87813.805 -678.99234 -678.99234 112000 -8764.0054 -8764.0054 -8903.6449 -8903.6449 270.14212 270.14212 87771.148 87771.148 -578.57278 -578.57278 Loop time of 55.2507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.347 hours/ns, 18.099 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 | 54.764 | 54.764 | 54.764 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084966 | 0.084966 | 0.084966 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36079 | 0.36079 | 0.36079 | 0.0 | 0.65 Other | | 0.04108 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7255 ave 7255 max 7255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594178 ave 594178 max 594178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594178 Ave neighs/atom = 148.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.226825701715, Press = 9.02728447094951 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8764.0054 -8764.0054 -8903.6449 -8903.6449 270.14212 270.14212 87771.148 87771.148 -578.57278 -578.57278 113000 -8760.3482 -8760.3482 -8903.4706 -8903.4706 276.88 276.88 87796.39 87796.39 3435.0541 3435.0541 Loop time of 61.9323 on 1 procs for 1000 steps with 4000 atoms Performance: 1.395 ns/day, 17.203 hours/ns, 16.147 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 | 61.184 | 61.184 | 61.184 | 0.0 | 98.79 Neigh | 0.079497 | 0.079497 | 0.079497 | 0.0 | 0.13 Comm | 0.17395 | 0.17395 | 0.17395 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45234 | 0.45234 | 0.45234 | 0.0 | 0.73 Other | | 0.04282 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593724 ave 593724 max 593724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593724 Ave neighs/atom = 148.431 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.230441669597, Press = 8.91087032020359 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8760.3482 -8760.3482 -8903.4706 -8903.4706 276.88 276.88 87796.39 87796.39 3435.0541 3435.0541 114000 -8763.3534 -8763.3534 -8904.9229 -8904.9229 273.8759 273.8759 87829.979 87829.979 218.63541 218.63541 Loop time of 58.2785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.188 hours/ns, 17.159 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 | 57.803 | 57.803 | 57.803 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076006 | 0.076006 | 0.076006 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36722 | 0.36722 | 0.36722 | 0.0 | 0.63 Other | | 0.03177 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593876 ave 593876 max 593876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593876 Ave neighs/atom = 148.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.251708387736, Press = 8.65949937292652 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8763.3534 -8763.3534 -8904.9229 -8904.9229 273.8759 273.8759 87829.979 87829.979 218.63541 218.63541 115000 -8767.0419 -8767.0419 -8906.2596 -8906.2596 269.32604 269.32604 87815.254 87815.254 3841.5264 3841.5264 Loop time of 61.6143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.115 hours/ns, 16.230 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 | 61.132 | 61.132 | 61.132 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071104 | 0.071104 | 0.071104 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3677 | 0.3677 | 0.3677 | 0.0 | 0.60 Other | | 0.04313 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593990 ave 593990 max 593990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593990 Ave neighs/atom = 148.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.257814571658, Press = 8.69197719444211 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8767.0419 -8767.0419 -8906.2596 -8906.2596 269.32604 269.32604 87815.254 87815.254 3841.5264 3841.5264 116000 -8766.7674 -8766.7674 -8908.6921 -8908.6921 274.56302 274.56302 87903.339 87903.339 1700.2939 1700.2939 Loop time of 55.5543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.432 hours/ns, 18.000 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.919 | 54.919 | 54.919 | 0.0 | 98.86 Neigh | 0.038858 | 0.038858 | 0.038858 | 0.0 | 0.07 Comm | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38301 | 0.38301 | 0.38301 | 0.0 | 0.69 Other | | 0.06222 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594078 ave 594078 max 594078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594078 Ave neighs/atom = 148.519 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.265370297242, Press = 8.47082597214976 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8766.7674 -8766.7674 -8908.6921 -8908.6921 274.56302 274.56302 87903.339 87903.339 1700.2939 1700.2939 117000 -8768.621 -8768.621 -8910.7459 -8910.7459 274.95027 274.95027 87942.181 87942.181 67.172637 67.172637 Loop time of 55.1193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.311 hours/ns, 18.142 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.631 | 54.631 | 54.631 | 0.0 | 99.11 Neigh | 0.038802 | 0.038802 | 0.038802 | 0.0 | 0.07 Comm | 0.091103 | 0.091103 | 0.091103 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28676 | 0.28676 | 0.28676 | 0.0 | 0.52 Other | | 0.07201 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593466 ave 593466 max 593466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593466 Ave neighs/atom = 148.367 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.260192079199, Press = 8.28923006390691 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8768.621 -8768.621 -8910.7459 -8910.7459 274.95027 274.95027 87942.181 87942.181 67.172637 67.172637 118000 -8771.7341 -8771.7341 -8910.9558 -8910.9558 269.334 269.334 87832.1 87832.1 1555.3387 1555.3387 Loop time of 57.5739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.501 ns/day, 15.993 hours/ns, 17.369 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 | 57.018 | 57.018 | 57.018 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13166 | 0.13166 | 0.13166 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.36113 | 0.36113 | 0.36113 | 0.0 | 0.63 Other | | 0.0627 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7265 ave 7265 max 7265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593000 ave 593000 max 593000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593000 Ave neighs/atom = 148.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.255591353045, Press = 8.57809973030655 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8771.7341 -8771.7341 -8910.9558 -8910.9558 269.334 269.334 87832.1 87832.1 1555.3387 1555.3387 119000 -8768.0177 -8768.0177 -8909.0534 -8909.0534 272.84305 272.84305 87925.333 87925.333 -1375.91 -1375.91 Loop time of 66.4602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.461 hours/ns, 15.047 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 | 65.79 | 65.79 | 65.79 | 0.0 | 98.99 Neigh | 0.037758 | 0.037758 | 0.037758 | 0.0 | 0.06 Comm | 0.091834 | 0.091834 | 0.091834 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.49849 | 0.49849 | 0.49849 | 0.0 | 0.75 Other | | 0.04238 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593054 ave 593054 max 593054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593054 Ave neighs/atom = 148.263 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.244014723686, Press = 7.94052781781023 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8768.0177 -8768.0177 -8909.0534 -8909.0534 272.84305 272.84305 87925.333 87925.333 -1375.91 -1375.91 120000 -8770.5061 -8770.5061 -8911.1013 -8911.1013 271.99106 271.99106 87922.855 87922.855 1238.9921 1238.9921 Loop time of 65.6991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.250 hours/ns, 15.221 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 | 65.102 | 65.102 | 65.102 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11281 | 0.11281 | 0.11281 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46166 | 0.46166 | 0.46166 | 0.0 | 0.70 Other | | 0.02253 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592974 ave 592974 max 592974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592974 Ave neighs/atom = 148.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234239551079, Press = 8.15410730479028 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8770.5061 -8770.5061 -8911.1013 -8911.1013 271.99106 271.99106 87922.855 87922.855 1238.9921 1238.9921 121000 -8765.2164 -8765.2164 -8906.337 -8906.337 273.00732 273.00732 87934.334 87934.334 529.06315 529.06315 Loop time of 66.2072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.391 hours/ns, 15.104 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.45 | 65.45 | 65.45 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13171 | 0.13171 | 0.13171 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.58399 | 0.58399 | 0.58399 | 0.0 | 0.88 Other | | 0.04194 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7285 ave 7285 max 7285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593100 ave 593100 max 593100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593100 Ave neighs/atom = 148.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.237572543093, Press = 8.21842006535081 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8765.2164 -8765.2164 -8906.337 -8906.337 273.00732 273.00732 87934.334 87934.334 529.06315 529.06315 122000 -8770.3964 -8770.3964 -8911.3135 -8911.3135 272.61364 272.61364 87960.148 87960.148 -184.79555 -184.79555 Loop time of 64.484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.912 hours/ns, 15.508 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 | 63.828 | 63.828 | 63.828 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13073 | 0.13073 | 0.13073 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.482 | 0.482 | 0.482 | 0.0 | 0.75 Other | | 0.04287 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592852 ave 592852 max 592852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592852 Ave neighs/atom = 148.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254433316102, Press = 7.960937355153 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8770.3964 -8770.3964 -8911.3135 -8911.3135 272.61364 272.61364 87960.148 87960.148 -184.79555 -184.79555 123000 -8773.7168 -8773.7168 -8913.2059 -8913.2059 269.85127 269.85127 88029.37 88029.37 -379.6428 -379.6428 Loop time of 64.1223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.812 hours/ns, 15.595 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 | 63.408 | 63.408 | 63.408 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12275 | 0.12275 | 0.12275 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47925 | 0.47925 | 0.47925 | 0.0 | 0.75 Other | | 0.1123 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592846 ave 592846 max 592846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592846 Ave neighs/atom = 148.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.240338494285, Press = 8.13830126890294 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8773.7168 -8773.7168 -8913.2059 -8913.2059 269.85127 269.85127 88029.37 88029.37 -379.6428 -379.6428 124000 -8768.6104 -8768.6104 -8912.5418 -8912.5418 278.44513 278.44513 88066.27 88066.27 -1428.493 -1428.493 Loop time of 63.155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.543 hours/ns, 15.834 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.481 | 62.481 | 62.481 | 0.0 | 98.93 Neigh | 0.058859 | 0.058859 | 0.058859 | 0.0 | 0.09 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44121 | 0.44121 | 0.44121 | 0.0 | 0.70 Other | | 0.06227 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592682 ave 592682 max 592682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592682 Ave neighs/atom = 148.171 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.24948631129, Press = 7.94413596817469 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8768.6104 -8768.6104 -8912.5418 -8912.5418 278.44513 278.44513 88066.27 88066.27 -1428.493 -1428.493 125000 -8773.6784 -8773.6784 -8913.8496 -8913.8496 271.17069 271.17069 88018.007 88018.007 -2574.7505 -2574.7505 Loop time of 59.1956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.460 ns/day, 16.443 hours/ns, 16.893 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 | 58.637 | 58.637 | 58.637 | 0.0 | 99.06 Neigh | 0.034796 | 0.034796 | 0.034796 | 0.0 | 0.06 Comm | 0.1114 | 0.1114 | 0.1114 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34037 | 0.34037 | 0.34037 | 0.0 | 0.57 Other | | 0.07211 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7242 ave 7242 max 7242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592232 ave 592232 max 592232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592232 Ave neighs/atom = 148.058 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.25444468499, Press = 7.69809718705106 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8773.6784 -8773.6784 -8913.8496 -8913.8496 271.17069 271.17069 88018.007 88018.007 -2574.7505 -2574.7505 126000 -8774.0461 -8774.0461 -8914.6619 -8914.6619 272.03088 272.03088 88042.155 88042.155 -3694.0269 -3694.0269 Loop time of 58.9818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.384 hours/ns, 16.954 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 | 58.331 | 58.331 | 58.331 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19086 | 0.19086 | 0.19086 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43828 | 0.43828 | 0.43828 | 0.0 | 0.74 Other | | 0.0221 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7259 ave 7259 max 7259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592664 ave 592664 max 592664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592664 Ave neighs/atom = 148.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.268934084777, Press = 7.70635736881452 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8774.0461 -8774.0461 -8914.6619 -8914.6619 272.03088 272.03088 88042.155 88042.155 -3694.0269 -3694.0269 127000 -8771.9709 -8771.9709 -8913.4783 -8913.4783 273.75565 273.75565 88002.391 88002.391 22.601587 22.601587 Loop time of 58.8065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.335 hours/ns, 17.005 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 | 58.262 | 58.262 | 58.262 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071273 | 0.071273 | 0.071273 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4103 | 0.4103 | 0.4103 | 0.0 | 0.70 Other | | 0.06255 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592886 ave 592886 max 592886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592886 Ave neighs/atom = 148.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.269265401916, Press = 7.76379781992441 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8771.9709 -8771.9709 -8913.4783 -8913.4783 273.75565 273.75565 88002.391 88002.391 22.601587 22.601587 128000 -8778.3021 -8778.3021 -8917.235 -8917.235 268.77523 268.77523 87992.8 87992.8 3907.4161 3907.4161 Loop time of 59.505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.452 ns/day, 16.529 hours/ns, 16.805 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 | 58.923 | 58.923 | 58.923 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2013 | 0.2013 | 0.2013 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27993 | 0.27993 | 0.27993 | 0.0 | 0.47 Other | | 0.1011 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7260 ave 7260 max 7260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593022 ave 593022 max 593022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593022 Ave neighs/atom = 148.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.272433686443, Press = 7.79469202739092 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8778.3021 -8778.3021 -8917.235 -8917.235 268.77523 268.77523 87992.8 87992.8 3907.4161 3907.4161 129000 -8775.14 -8775.14 -8918.3108 -8918.3108 276.97378 276.97378 88000.897 88000.897 323.41474 323.41474 Loop time of 61.8754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.188 hours/ns, 16.162 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 | 61.228 | 61.228 | 61.228 | 0.0 | 98.95 Neigh | 0.019637 | 0.019637 | 0.019637 | 0.0 | 0.03 Comm | 0.1724 | 0.1724 | 0.1724 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41331 | 0.41331 | 0.41331 | 0.0 | 0.67 Other | | 0.04242 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7238 ave 7238 max 7238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593286 ave 593286 max 593286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593286 Ave neighs/atom = 148.321 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.267048403481, Press = 7.5988165097257 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8775.14 -8775.14 -8918.3108 -8918.3108 276.97378 276.97378 88000.897 88000.897 323.41474 323.41474 130000 -8781.915 -8781.915 -8923.8864 -8923.8864 274.65334 274.65334 88032.786 88032.786 -4061.3689 -4061.3689 Loop time of 61.557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.099 hours/ns, 16.245 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 | 60.88 | 60.88 | 60.88 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16101 | 0.16101 | 0.16101 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45325 | 0.45325 | 0.45325 | 0.0 | 0.74 Other | | 0.06238 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592714 ave 592714 max 592714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592714 Ave neighs/atom = 148.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.251997553759, Press = 7.58750260847043 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8781.915 -8781.915 -8923.8864 -8923.8864 274.65334 274.65334 88032.786 88032.786 -4061.3689 -4061.3689 131000 -8778.3936 -8778.3936 -8921.0499 -8921.0499 275.97829 275.97829 88060.86 88060.86 -790.84742 -790.84742 Loop time of 62.2791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.387 ns/day, 17.300 hours/ns, 16.057 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 | 61.643 | 61.643 | 61.643 | 0.0 | 98.98 Neigh | 0.038035 | 0.038035 | 0.038035 | 0.0 | 0.06 Comm | 0.092002 | 0.092002 | 0.092002 | 0.0 | 0.15 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.38286 | 0.38286 | 0.38286 | 0.0 | 0.61 Other | | 0.1232 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7242 ave 7242 max 7242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592336 ave 592336 max 592336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592336 Ave neighs/atom = 148.084 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.25665810387, Press = 7.3918969162628 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8778.3936 -8778.3936 -8921.0499 -8921.0499 275.97829 275.97829 88060.86 88060.86 -790.84742 -790.84742 132000 -8780.9044 -8780.9044 -8923.4841 -8923.4841 275.8301 275.8301 88109.024 88109.024 295.79346 295.79346 Loop time of 60.6758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.854 hours/ns, 16.481 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 | 59.959 | 59.959 | 59.959 | 0.0 | 98.82 Neigh | 0.054055 | 0.054055 | 0.054055 | 0.0 | 0.09 Comm | 0.11152 | 0.11152 | 0.11152 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42845 | 0.42845 | 0.42845 | 0.0 | 0.71 Other | | 0.1228 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591782 ave 591782 max 591782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591782 Ave neighs/atom = 147.946 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.261121443662, Press = 7.61066314880894 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8780.9044 -8780.9044 -8923.4841 -8923.4841 275.8301 275.8301 88109.024 88109.024 295.79346 295.79346 133000 -8781.6474 -8781.6474 -8923.0656 -8923.0656 273.58305 273.58305 88031.974 88031.974 2473.1206 2473.1206 Loop time of 60.4271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.785 hours/ns, 16.549 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 | 59.897 | 59.897 | 59.897 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35892 | 0.35892 | 0.35892 | 0.0 | 0.59 Other | | 0.06007 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591780 ave 591780 max 591780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591780 Ave neighs/atom = 147.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.260058337659, Press = 7.68547457602447 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8781.6474 -8781.6474 -8923.0656 -8923.0656 273.58305 273.58305 88031.974 88031.974 2473.1206 2473.1206 134000 -8779.1797 -8779.1797 -8923.4127 -8923.4127 279.0287 279.0287 88131.007 88131.007 117.98362 117.98362 Loop time of 60.384 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.773 hours/ns, 16.561 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 | 59.798 | 59.798 | 59.798 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18195 | 0.18195 | 0.18195 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36133 | 0.36133 | 0.36133 | 0.0 | 0.60 Other | | 0.04218 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592546 ave 592546 max 592546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592546 Ave neighs/atom = 148.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.250254142526, Press = 7.1722141357355 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8779.1797 -8779.1797 -8923.4127 -8923.4127 279.0287 279.0287 88131.007 88131.007 117.98362 117.98362 135000 -8792.112 -8792.112 -8928.6051 -8928.6051 264.05509 264.05509 88145.037 88145.037 1130.8331 1130.8331 Loop time of 57.7243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.497 ns/day, 16.035 hours/ns, 17.324 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.125 | 57.125 | 57.125 | 0.0 | 98.96 Neigh | 0.038726 | 0.038726 | 0.038726 | 0.0 | 0.07 Comm | 0.11158 | 0.11158 | 0.11158 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42705 | 0.42705 | 0.42705 | 0.0 | 0.74 Other | | 0.02224 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7262 ave 7262 max 7262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592050 ave 592050 max 592050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592050 Ave neighs/atom = 148.012 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.242522022398, Press = 7.33167731041528 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8792.112 -8792.112 -8928.6051 -8928.6051 264.05509 264.05509 88145.037 88145.037 1130.8331 1130.8331 136000 -8780.9187 -8780.9187 -8919.111 -8919.111 267.34232 267.34232 88152.387 88152.387 176.21143 176.21143 Loop time of 57.981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.490 ns/day, 16.106 hours/ns, 17.247 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 | 57.41 | 57.41 | 57.41 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13077 | 0.13077 | 0.13077 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39844 | 0.39844 | 0.39844 | 0.0 | 0.69 Other | | 0.04214 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7252 ave 7252 max 7252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591948 ave 591948 max 591948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591948 Ave neighs/atom = 147.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.23199087113, Press = 7.25852503771962 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8780.9187 -8780.9187 -8919.111 -8919.111 267.34232 267.34232 88152.387 88152.387 176.21143 176.21143 137000 -8783.7106 -8783.7106 -8925.7001 -8925.7001 274.68833 274.68833 88146.142 88146.142 -1206.453 -1206.453 Loop time of 58.2886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.191 hours/ns, 17.156 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 | 57.802 | 57.802 | 57.802 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15137 | 0.15137 | 0.15137 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31235 | 0.31235 | 0.31235 | 0.0 | 0.54 Other | | 0.02316 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7241 ave 7241 max 7241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591716 ave 591716 max 591716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591716 Ave neighs/atom = 147.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.233249700521, Press = 7.09973455341605 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8783.7106 -8783.7106 -8925.7001 -8925.7001 274.68833 274.68833 88146.142 88146.142 -1206.453 -1206.453 138000 -8779.3546 -8779.3546 -8922.558 -8922.558 277.03669 277.03669 88174.149 88174.149 2317.575 2317.575 Loop time of 59.6249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.449 ns/day, 16.562 hours/ns, 16.772 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 | 59.023 | 59.023 | 59.023 | 0.0 | 98.99 Neigh | 0.08762 | 0.08762 | 0.08762 | 0.0 | 0.15 Comm | 0.13198 | 0.13198 | 0.13198 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35995 | 0.35995 | 0.35995 | 0.0 | 0.60 Other | | 0.02186 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591656 ave 591656 max 591656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591656 Ave neighs/atom = 147.914 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.236244297404, Press = 7.15344437673035 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8779.3546 -8779.3546 -8922.558 -8922.558 277.03669 277.03669 88174.149 88174.149 2317.575 2317.575 139000 -8783.3431 -8783.3431 -8924.9207 -8924.9207 273.89159 273.89159 88214.092 88214.092 775.79719 775.79719 Loop time of 58.6338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.287 hours/ns, 17.055 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 | 58.218 | 58.218 | 58.218 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083175 | 0.083175 | 0.083175 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28062 | 0.28062 | 0.28062 | 0.0 | 0.48 Other | | 0.05234 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7252 ave 7252 max 7252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591506 ave 591506 max 591506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591506 Ave neighs/atom = 147.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.236568085064, Press = 6.90832758788989 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8783.3431 -8783.3431 -8924.9207 -8924.9207 273.89159 273.89159 88214.092 88214.092 775.79719 775.79719 140000 -8789.3662 -8789.3662 -8929.8695 -8929.8695 271.81324 271.81324 88177.473 88177.473 -2087.3264 -2087.3264 Loop time of 55.5863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.554 ns/day, 15.441 hours/ns, 17.990 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 | 55.048 | 55.048 | 55.048 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13043 | 0.13043 | 0.13043 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38598 | 0.38598 | 0.38598 | 0.0 | 0.69 Other | | 0.02154 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7257 ave 7257 max 7257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591258 ave 591258 max 591258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591258 Ave neighs/atom = 147.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.230824698386, Press = 7.00926416204247 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8789.3662 -8789.3662 -8929.8695 -8929.8695 271.81324 271.81324 88177.473 88177.473 -2087.3264 -2087.3264 141000 -8783.2977 -8783.2977 -8925.317 -8925.317 274.74598 274.74598 88127.967 88127.967 3891.7114 3891.7114 Loop time of 54.7823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.217 hours/ns, 18.254 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 | 54.225 | 54.225 | 54.225 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 0.20 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.42591 | 0.42591 | 0.42591 | 0.0 | 0.78 Other | | 0.0216 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7238 ave 7238 max 7238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591418 ave 591418 max 591418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591418 Ave neighs/atom = 147.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223773830378, Press = 6.81555873264773 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8783.2977 -8783.2977 -8925.317 -8925.317 274.74598 274.74598 88127.967 88127.967 3891.7114 3891.7114 142000 -8789.93 -8789.93 -8928.1343 -8928.1343 267.36573 267.36573 88165.95 88165.95 1319.4123 1319.4123 Loop time of 53.9374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.983 hours/ns, 18.540 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 | 53.238 | 53.238 | 53.238 | 0.0 | 98.70 Neigh | 0.038812 | 0.038812 | 0.038812 | 0.0 | 0.07 Comm | 0.13058 | 0.13058 | 0.13058 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48804 | 0.48804 | 0.48804 | 0.0 | 0.90 Other | | 0.04192 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7248 ave 7248 max 7248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591304 ave 591304 max 591304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591304 Ave neighs/atom = 147.826 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.215036166644, Press = 6.92979106154165 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8789.93 -8789.93 -8928.1343 -8928.1343 267.36573 267.36573 88165.95 88165.95 1319.4123 1319.4123 143000 -8783.512 -8783.512 -8925.7567 -8925.7567 275.18192 275.18192 88124.136 88124.136 335.36775 335.36775 Loop time of 53.9406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.984 hours/ns, 18.539 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.4 | 53.4 | 53.4 | 0.0 | 99.00 Neigh | 0.036156 | 0.036156 | 0.036156 | 0.0 | 0.07 Comm | 0.11276 | 0.11276 | 0.11276 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35001 | 0.35001 | 0.35001 | 0.0 | 0.65 Other | | 0.04205 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7248 ave 7248 max 7248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591848 ave 591848 max 591848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591848 Ave neighs/atom = 147.962 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.203050002257, Press = 6.61024799744838 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8783.512 -8783.512 -8925.7567 -8925.7567 275.18192 275.18192 88124.136 88124.136 335.36775 335.36775 144000 -8781.2781 -8781.2781 -8922.0076 -8922.0076 272.25068 272.25068 88136.142 88136.142 -2536.1758 -2536.1758 Loop time of 48.9945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.763 ns/day, 13.610 hours/ns, 20.410 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.475 | 48.475 | 48.475 | 0.0 | 98.94 Neigh | 0.039696 | 0.039696 | 0.039696 | 0.0 | 0.08 Comm | 0.090332 | 0.090332 | 0.090332 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32782 | 0.32782 | 0.32782 | 0.0 | 0.67 Other | | 0.06178 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591998 ave 591998 max 591998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591998 Ave neighs/atom = 148 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198793414881, Press = 6.72812766749886 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8781.2781 -8781.2781 -8922.0076 -8922.0076 272.25068 272.25068 88136.142 88136.142 -2536.1758 -2536.1758 145000 -8787.5631 -8787.5631 -8926.5459 -8926.5459 268.87163 268.87163 88144.267 88144.267 -519.09759 -519.09759 Loop time of 50.7954 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.110 hours/ns, 19.687 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.331 | 50.331 | 50.331 | 0.0 | 99.09 Neigh | 0.066452 | 0.066452 | 0.066452 | 0.0 | 0.13 Comm | 0.091113 | 0.091113 | 0.091113 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28533 | 0.28533 | 0.28533 | 0.0 | 0.56 Other | | 0.02153 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7261 ave 7261 max 7261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591926 ave 591926 max 591926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591926 Ave neighs/atom = 147.982 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.207239616198, Press = 6.91621979095319 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8787.5631 -8787.5631 -8926.5459 -8926.5459 268.87163 268.87163 88144.267 88144.267 -519.09759 -519.09759 146000 -8791.9256 -8791.9256 -8931.4966 -8931.4966 270.00961 270.00961 88145.517 88145.517 976.34283 976.34283 Loop time of 49.7288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.814 hours/ns, 20.109 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.092 | 49.092 | 49.092 | 0.0 | 98.72 Neigh | 0.037175 | 0.037175 | 0.037175 | 0.0 | 0.07 Comm | 0.090064 | 0.090064 | 0.090064 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44746 | 0.44746 | 0.44746 | 0.0 | 0.90 Other | | 0.06199 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7255 ave 7255 max 7255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591062 ave 591062 max 591062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591062 Ave neighs/atom = 147.766 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.207015013629, Press = 6.6624113057625 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8791.9256 -8791.9256 -8931.4966 -8931.4966 270.00961 270.00961 88145.517 88145.517 976.34283 976.34283 147000 -8787.6248 -8787.6248 -8927.7421 -8927.7421 271.06656 271.06656 88192.656 88192.656 1677.9311 1677.9311 Loop time of 56.7149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.754 hours/ns, 17.632 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 | 56.145 | 56.145 | 56.145 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11117 | 0.11117 | 0.11117 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37653 | 0.37653 | 0.37653 | 0.0 | 0.66 Other | | 0.08211 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591758 ave 591758 max 591758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591758 Ave neighs/atom = 147.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202763980183, Press = 6.69914399398829 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8787.6248 -8787.6248 -8927.7421 -8927.7421 271.06656 271.06656 88192.656 88192.656 1677.9311 1677.9311 148000 -8787.6109 -8787.6109 -8927.8774 -8927.8774 271.35516 271.35516 88245.323 88245.323 -2259.3233 -2259.3233 Loop time of 61.2052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 17.001 hours/ns, 16.338 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 | 60.552 | 60.552 | 60.552 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17118 | 0.17118 | 0.17118 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40916 | 0.40916 | 0.40916 | 0.0 | 0.67 Other | | 0.07239 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7241 ave 7241 max 7241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591376 ave 591376 max 591376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591376 Ave neighs/atom = 147.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198435201598, Press = 6.59523410601771 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8787.6109 -8787.6109 -8927.8774 -8927.8774 271.35516 271.35516 88245.323 88245.323 -2259.3233 -2259.3233 149000 -8793.0611 -8793.0611 -8930.8733 -8930.8733 266.60703 266.60703 88272.244 88272.244 -564.76755 -564.76755 Loop time of 57.3726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.506 ns/day, 15.937 hours/ns, 17.430 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 | 56.762 | 56.762 | 56.762 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43757 | 0.43757 | 0.43757 | 0.0 | 0.76 Other | | 0.06165 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7215 ave 7215 max 7215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591044 ave 591044 max 591044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591044 Ave neighs/atom = 147.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187377501729, Press = 6.54875239763562 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8793.0611 -8793.0611 -8930.8733 -8930.8733 266.60703 266.60703 88272.244 88272.244 -564.76755 -564.76755 150000 -8786.5876 -8786.5876 -8928.3036 -8928.3036 274.1591 274.1591 88201.157 88201.157 -1146.4566 -1146.4566 Loop time of 59.7137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.587 hours/ns, 16.747 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 | 59.333 | 59.333 | 59.333 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05037 | 0.05037 | 0.05037 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30778 | 0.30778 | 0.30778 | 0.0 | 0.52 Other | | 0.02231 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7233 ave 7233 max 7233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590876 ave 590876 max 590876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590876 Ave neighs/atom = 147.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18362815217, Press = 6.37320736294962 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8786.5876 -8786.5876 -8928.3036 -8928.3036 274.1591 274.1591 88201.157 88201.157 -1146.4566 -1146.4566 151000 -8783.3806 -8783.3806 -8927.3432 -8927.3432 278.5054 278.5054 88299.899 88299.899 -3599.3638 -3599.3638 Loop time of 58.0466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.488 ns/day, 16.124 hours/ns, 17.228 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 | 57.539 | 57.539 | 57.539 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089998 | 0.089998 | 0.089998 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30576 | 0.30576 | 0.30576 | 0.0 | 0.53 Other | | 0.1123 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591024 ave 591024 max 591024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591024 Ave neighs/atom = 147.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18468053051, Press = 6.29983425189841 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8783.3806 -8783.3806 -8927.3432 -8927.3432 278.5054 278.5054 88299.899 88299.899 -3599.3638 -3599.3638 152000 -8789.5535 -8789.5535 -8928.2469 -8928.2469 268.31173 268.31173 88276.259 88276.259 -677.7647 -677.7647 Loop time of 58.3669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.480 ns/day, 16.213 hours/ns, 17.133 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 | 57.742 | 57.742 | 57.742 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17376 | 0.17376 | 0.17376 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42968 | 0.42968 | 0.42968 | 0.0 | 0.74 Other | | 0.02184 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590724 ave 590724 max 590724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590724 Ave neighs/atom = 147.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19594575787, Press = 6.51444555786451 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8789.5535 -8789.5535 -8928.2469 -8928.2469 268.31173 268.31173 88276.259 88276.259 -677.7647 -677.7647 153000 -8791.8565 -8791.8565 -8930.4033 -8930.4033 268.02811 268.02811 88261.521 88261.521 -373.48524 -373.48524 Loop time of 57.6195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.499 ns/day, 16.005 hours/ns, 17.355 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 | 57.022 | 57.022 | 57.022 | 0.0 | 98.96 Neigh | 0.037163 | 0.037163 | 0.037163 | 0.0 | 0.06 Comm | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34823 | 0.34823 | 0.34823 | 0.0 | 0.60 Other | | 0.06182 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591236 ave 591236 max 591236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591236 Ave neighs/atom = 147.809 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.182963274311, Press = 6.45853033886147 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8791.8565 -8791.8565 -8930.4033 -8930.4033 268.02811 268.02811 88261.521 88261.521 -373.48524 -373.48524 154000 -8790.6576 -8790.6576 -8931.1915 -8931.1915 271.87223 271.87223 88296.626 88296.626 -2245.1096 -2245.1096 Loop time of 58.0645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.488 ns/day, 16.129 hours/ns, 17.222 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 | 57.466 | 57.466 | 57.466 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1299 | 0.1299 | 0.1299 | 0.0 | 0.22 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.39712 | 0.39712 | 0.39712 | 0.0 | 0.68 Other | | 0.07185 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590788 ave 590788 max 590788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590788 Ave neighs/atom = 147.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.180974652696, Press = 6.34009051070744 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8790.6576 -8790.6576 -8931.1915 -8931.1915 271.87223 271.87223 88296.626 88296.626 -2245.1096 -2245.1096 155000 -8795.3719 -8795.3719 -8935.6375 -8935.6375 271.3532 271.3532 88333.56 88333.56 -1211.8439 -1211.8439 Loop time of 58.9229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.367 hours/ns, 16.971 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 | 58.243 | 58.243 | 58.243 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22008 | 0.22008 | 0.22008 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37731 | 0.37731 | 0.37731 | 0.0 | 0.64 Other | | 0.08203 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7257 ave 7257 max 7257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590490 ave 590490 max 590490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590490 Ave neighs/atom = 147.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.169905843027, Press = 6.21849500681359 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8795.3719 -8795.3719 -8935.6375 -8935.6375 271.3532 271.3532 88333.56 88333.56 -1211.8439 -1211.8439 156000 -8788.6696 -8788.6696 -8930.9286 -8930.9286 275.20973 275.20973 88354.548 88354.548 -914.47305 -914.47305 Loop time of 54.9842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.273 hours/ns, 18.187 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 | 54.399 | 54.399 | 54.399 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39331 | 0.39331 | 0.39331 | 0.0 | 0.72 Other | | 0.04167 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590416 ave 590416 max 590416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590416 Ave neighs/atom = 147.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.168331400321, Press = 6.21500299648526 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8788.6696 -8788.6696 -8930.9286 -8930.9286 275.20973 275.20973 88354.548 88354.548 -914.47305 -914.47305 157000 -8794.7828 -8794.7828 -8935.7256 -8935.7256 272.66325 272.66325 88410.457 88410.457 2573.9294 2573.9294 Loop time of 58.4542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.237 hours/ns, 17.107 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 | 57.875 | 57.875 | 57.875 | 0.0 | 99.01 Neigh | 0.037699 | 0.037699 | 0.037699 | 0.0 | 0.06 Comm | 0.11083 | 0.11083 | 0.11083 | 0.0 | 0.19 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.40826 | 0.40826 | 0.40826 | 0.0 | 0.70 Other | | 0.02222 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590634 ave 590634 max 590634 min Histogram: 1 ogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585284 Ave neighs/atom = 146.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.262584672706, Press = 5.62077896045418 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8831.171 -8831.171 -8964.679 -8964.679 258.28035 258.28035 89062.133 89062.133 1237.8241 1237.8241 158000 -8834.7649 -8834.7649 -8963.6549 -8963.6549 249.34638 249.34638 89121.851 89121.851 1297.478 1297.478 Loop time of 59.7513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.598 hours/ns, 16.736 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 | 59.276 | 59.276 | 59.276 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07183 | 0.07183 | 0.07183 | 0.0 | 0.12 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.31726 | 0.31726 | 0.31726 | 0.0 | 0.53 Other | | 0.08594 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585850 ave 585850 max 585850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585850 Ave neighs/atom = 146.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.264635064019, Press = 5.64383978454525 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8834.7649 -8834.7649 -8963.6549 -8963.6549 249.34638 249.34638 89121.851 89121.851 1297.478 1297.478 159000 -8833.669 -8833.669 -8965.7855 -8965.7855 255.58826 255.58826 89101.79 89101.79 1826.3421 1826.3421 Loop time of 58.7238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.312 hours/ns, 17.029 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 | 58.113 | 58.113 | 58.113 | 0.0 | 98.96 Neigh | 0.038 | 0.038 | 0.038 | 0.0 | 0.06 Comm | 0.11104 | 0.11104 | 0.11104 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44004 | 0.44004 | 0.44004 | 0.0 | 0.75 Other | | 0.02163 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7283 ave 7283 max 7283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585842 ave 585842 max 585842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585842 Ave neighs/atom = 146.46 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.263777202381, Press = 5.69337923656108 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8833.669 -8833.669 -8965.7855 -8965.7855 255.58826 255.58826 89101.79 89101.79 1826.3421 1826.3421 160000 -8837.1678 -8837.1678 -8968.837 -8968.837 254.72314 254.72314 89124.276 89124.276 1562.8351 1562.8351 Loop time of 57.8894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.080 hours/ns, 17.274 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 | 57.037 | 57.037 | 57.037 | 0.0 | 98.53 Neigh | 0.038275 | 0.038275 | 0.038275 | 0.0 | 0.07 Comm | 0.1763 | 0.1763 | 0.1763 | 0.0 | 0.30 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.5967 | 0.5967 | 0.5967 | 0.0 | 1.03 Other | | 0.04133 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585292 ave 585292 max 585292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585292 Ave neighs/atom = 146.323 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.256256053138, Press = 5.5461755009225 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8837.1678 -8837.1678 -8968.837 -8968.837 254.72314 254.72314 89124.276 89124.276 1562.8351 1562.8351 161000 -8837.2621 -8837.2621 -8968.0218 -8968.0218 252.96346 252.96346 89076.088 89076.088 780.70138 780.70138 Loop time of 56.3505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.653 hours/ns, 17.746 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 | 55.564 | 55.564 | 55.564 | 0.0 | 98.60 Neigh | 0.038979 | 0.038979 | 0.038979 | 0.0 | 0.07 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51593 | 0.51593 | 0.51593 | 0.0 | 0.92 Other | | 0.1217 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7291 ave 7291 max 7291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586028 ave 586028 max 586028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586028 Ave neighs/atom = 146.507 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.262032450178, Press = 5.57540722322673 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8837.2621 -8837.2621 -8968.0218 -8968.0218 252.96346 252.96346 89076.088 89076.088 780.70138 780.70138 162000 -8835.8402 -8835.8402 -8966.6818 -8966.6818 253.12192 253.12192 89164.108 89164.108 -212.84917 -212.84917 Loop time of 57.1294 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.869 hours/ns, 17.504 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 | 56.471 | 56.471 | 56.471 | 0.0 | 98.85 Neigh | 0.038875 | 0.038875 | 0.038875 | 0.0 | 0.07 Comm | 0.15026 | 0.15026 | 0.15026 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44777 | 0.44777 | 0.44777 | 0.0 | 0.78 Other | | 0.02156 | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7248 ave 7248 max 7248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589708 ave 589708 max 589708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589708 Ave neighs/atom = 147.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193039324448, Press = 5.88655650337887 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8800.4919 -8800.4919 -8941.524 -8941.524 272.83618 272.83618 88420.51 88420.51 -146.44876 -146.44876 163000 -8802.7144 -8802.7144 -8942.0025 -8942.0025 269.46214 269.46214 88482.707 88482.707 -473.51203 -473.51203 Loop time of 62.8023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.445 hours/ns, 15.923 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 | 62.045 | 62.045 | 62.045 | 0.0 | 98.79 Neigh | 0.059928 | 0.059928 | 0.059928 | 0.0 | 0.10 Comm | 0.20284 | 0.20284 | 0.20284 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45165 | 0.45165 | 0.45165 | 0.0 | 0.72 Other | | 0.04256 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589442 ave 589442 max 589442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589442 Ave neighs/atom = 147.361 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.201481704367, Press = 5.91763355096591 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8802.7144 -8802.7144 -8942.0025 -8942.0025 269.46214 269.46214 88482.707 88482.707 -473.51203 -473.51203 164000 -8798.7514 -8798.7514 -8942.6845 -8942.6845 278.44838 278.44838 88449.52 88449.52 3376.5499 3376.5499 Loop time of 64.3389 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.872 hours/ns, 15.543 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 | 63.539 | 63.539 | 63.539 | 0.0 | 98.76 Neigh | 0.01804 | 0.01804 | 0.01804 | 0.0 | 0.03 Comm | 0.155 | 0.155 | 0.155 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52357 | 0.52357 | 0.52357 | 0.0 | 0.81 Other | | 0.1034 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589190 ave 589190 max 589190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589190 Ave neighs/atom = 147.298 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.212203929003, Press = 5.9842475535576 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8798.7514 -8798.7514 -8942.6845 -8942.6845 278.44838 278.44838 88449.52 88449.52 3376.5499 3376.5499 165000 -8801.9481 -8801.9481 -8940.917 -8940.917 268.84465 268.84465 88544.103 88544.103 1030.3991 1030.3991 Loop time of 58.8447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.346 hours/ns, 16.994 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 | 58.294 | 58.294 | 58.294 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11055 | 0.11055 | 0.11055 | 0.0 | 0.19 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41815 | 0.41815 | 0.41815 | 0.0 | 0.71 Other | | 0.02175 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589874 ave 589874 max 589874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589874 Ave neighs/atom = 147.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213491781235, Press = 5.94391202884207 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8801.9481 -8801.9481 -8940.917 -8940.917 268.84465 268.84465 88544.103 88544.103 1030.3991 1030.3991 166000 -8809.0096 -8809.0096 -8948.4523 -8948.4523 269.76138 269.76138 88519.446 88519.446 -531.6612 -531.6612 Loop time of 60.0344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.439 ns/day, 16.676 hours/ns, 16.657 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 | 59.364 | 59.364 | 59.364 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44703 | 0.44703 | 0.44703 | 0.0 | 0.74 Other | | 0.07262 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7220 ave 7220 max 7220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589018 ave 589018 max 589018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589018 Ave neighs/atom = 147.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206422416496, Press = 5.89700610023364 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8809.0096 -8809.0096 -8948.4523 -8948.4523 269.76138 269.76138 88519.446 88519.446 -531.6612 -531.6612 167000 -8802.9895 -8802.9895 -8943.7775 -8943.7775 272.36387 272.36387 88550.285 88550.285 1104.1836 1104.1836 Loop time of 60.0138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.670 hours/ns, 16.663 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 | 59.509 | 59.509 | 59.509 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1321 | 0.1321 | 0.1321 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3098 | 0.3098 | 0.3098 | 0.0 | 0.52 Other | | 0.06234 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7231 ave 7231 max 7231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589410 ave 589410 max 589410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589410 Ave neighs/atom = 147.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207115737402, Press = 5.87751939175333 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8802.9895 -8802.9895 -8943.7775 -8943.7775 272.36387 272.36387 88550.285 88550.285 1104.1836 1104.1836 168000 -8798.4262 -8798.4262 -8939.1908 -8939.1908 272.31866 272.31866 88531.866 88531.866 830.88819 830.88819 Loop time of 58.6053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.279 hours/ns, 17.063 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 | 57.913 | 57.913 | 57.913 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21365 | 0.21365 | 0.21365 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45633 | 0.45633 | 0.45633 | 0.0 | 0.78 Other | | 0.02198 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589010 ave 589010 max 589010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589010 Ave neighs/atom = 147.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213054107761, Press = 5.79601982189189 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8798.4262 -8798.4262 -8939.1908 -8939.1908 272.31866 272.31866 88531.866 88531.866 830.88819 830.88819 169000 -8804.5914 -8804.5914 -8947.0063 -8947.0063 275.51136 275.51136 88530.758 88530.758 2042.0313 2042.0313 Loop time of 56.6835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.745 hours/ns, 17.642 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.065 | 56.065 | 56.065 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16643 | 0.16643 | 0.16643 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36013 | 0.36013 | 0.36013 | 0.0 | 0.64 Other | | 0.09224 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589040 ave 589040 max 589040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589040 Ave neighs/atom = 147.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221454462207, Press = 5.75601915.44971436810574 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8838.3089 -8838.3089 -8969.4505 -8969.4505 253.70232 253.70232 89130.601 89130.601 3168.9518 3168.9518 170000 -8845.2154 -8845.2154 -8974.1938 -8974.1938 249.51744 249.51744 89189.03 89189.03 2478.6209 2478.6209 Loop time of 60.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.809 hours/ns, 16.525 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 | 59.865 | 59.865 | 59.865 | 0.0 | 98.93 Neigh | 0.033841 | 0.033841 | 0.033841 | 0.0 | 0.06 Comm | 0.15258 | 0.15258 | 0.15258 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.41925 | 0.41925 | 0.41925 | 0.0 | 0.69 Other | | 0.04217 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584772 ave 584772 max 584772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584772 Ave neighs/atom = 146.193 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.266938320034, Press = 5.26266448502947 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8845.2154 -8845.2154 -8974.1938 -8974.1938 249.51744 249.51744 89189.03 89189.03 2478.6209 2478.6209 171000 -8845.0542 -8845.0542 -8974.9199 -8974.9199 251.23385 251.23385 89346.278 89346.278 -3120.6214 -3120.6214 Loop time of 59.7237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.590 hours/ns, 16.744 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 | 59.14 | 59.14 | 59.14 | 0.0 | 99.02 Neigh | 0.034602 | 0.034602 | 0.034602 | 0.0 | 0.06 Comm | 0.090607 | 0.090607 | 0.090607 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39704 | 0.39704 | 0.39704 | 0.0 | 0.66 Other | | 0.06184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7291 ave 7291 max 7291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585086 ave 585086 max 585086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585086 Ave neighs/atom = 146.272 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.267314946273, Press = 5.32520214926205 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8845.0542 -8845.0542 -8974.9199 -8974.9199 251.23385 251.23385 89346.278 89346.278 -3120.6214 -3120.6214 172000 -8839.6251 -8839.6251 -8971.4705 -8971.4705 255.06381 255.06381 89294.926 89294.926 2308.0881 2308.0881 Loop time of 53.971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.992 hours/ns, 18.528 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 | 53.367 | 53.367 | 53.367 | 0.0 | 98.88 Neigh | 0.035522 | 0.035522 | 0.035522 | 0.0 | 0.07 Comm | 0.12008 | 0.12008 | 0.12008 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38687 | 0.38687 | 0.38687 | 0.0 | 0.72 Other | | 0.06124 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7271 ave 7271 max 7271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584336 ave 584336 max 584336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584336 Ave neighs/atom = 146.084 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.271784950625, Press = 5.26090154386023 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8839.6251 -8839.6251 -8971.4705 -8971.4705 255.06381 255.06381 89294.926 89294.926 2308.0881 2308.0881 173000 -8844.6369 -8844.6369 -8977.2563 -8977.2563 256.56125 256.56125 89251.404 89251.404 2760.8104 2760.8104 Loop time of 56.0259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.563 hours/ns, 17.849 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 | 55.333 | 55.333 | 55.333 | 0.0 | 98.76 Neigh | 0.074613 | 0.074613 | 0.074613 | 0.0 | 0.13 Comm | 0.13084 | 0.13084 | 0.13084 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42607 | 0.42607 | 0.42607 | 0.0 | 0.76 Other | | 0.06184 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7265 ave 7265 max 7265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584568 ave 584568 max 584568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584568 Ave neighs/atom = 146.142 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.270908243505, Press = 5.25772008903965 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8844.6369 -8844.6369 -8977.2563 -8977.2563 256.56125 256.56125 89251.404 89251.404 2760.8104 2760.8104 174000 -8847.2534 -8847.2534 -8978.4095 -8978.4095 253.73035 253.73035 89385.372 89385.372 -485.45044 -485.45044 Loop time of 57.3997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.944 hours/ns, 17.422 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 | 56.842 | 56.842 | 56.842 | 0.0 | 99.03 Neigh | 0.057718 | 0.057718 | 0.057718 | 0.0 | 0.10 Comm | 0.11189 | 0.11189 | 0.11189 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36716 | 0.36716 | 0.36716 | 0.0 | 0.64 Other | | 0.0212 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583972 ave 583972 max 583972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583972 Ave neighs/atom = 145.993 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.269607729098, Press = 5.16722951479433 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8847.2534 -8847.2534 -8978.4095 -8978.4095 253.73035 253.73035 89385.372 89385.372 -485.45044 -485.45044 175000 -8847.7022 -8847.7022 -8979.6528 -8979.6528 255.26743 255.26743 89350.634 89350.634 1588.4659 1588.4659 Loop time of 56.8555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.793 hours/ns, 17.588 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 | 56.377 | 56.377 | 56.377 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11018 | 0.11018 | 0.11018 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32726 | 0.32726 | 0.32726 | 0.0 | 0.58 Other | | 0.0415 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584130 ave 584130 max 584130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584130 Ave neighs/atom = 146.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.270402228629, Press = 5.06738892689181 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8847.7022 -8847.7022 -8979.6528 -8979.6528 255.26743 255.26743 89350.634 89350.634 1588.4659 1588.4659 176000 -8850.8339 -8850.8339 -8979.3766 -8979.3766 248.67449 248.67449 89341.683 89341.683 3519.4227 3519.4227 Loop time of 53.6708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.909 hours/ns, 18.632 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.052 | 53.052 | 53.052 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40776 | 0.40776 | 0.40776 | 0.0 | 0.76 Other | | 0.06113 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584456 ave 584456 max 584456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584456 Ave neighs/atom = 146.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.265143223897, Press = 5.09223546611748 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8850.8339 -8850.8339 -8979.3766 -8979.3766 248.67449 248.67449 89341.683 89341.683 3519.4227 3519.4227 177000 -8851.288 -8851.288 -8982.7576 -8982.7576 254.33684 254.33684 89439.554 89439.554 137.93639 137.93639 Loop time of 53.0413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.734 hours/ns, 18.853 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 | 52.369 | 52.369 | 52.369 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18352 | 0.18352 | 0.18352 | 0.0 | 0.35 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.42735 | 0.42735 | 0.42735 | 0.0 | 0.81 Other | | 0.06183 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7282 ave 7282 max 7282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584482 ave 584482 max 584482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584482 Ave neighs/atom = 146.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.255255818151, Press = 5.13351623520241 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8851.288 -8851.288 -8982.7576 -8982.7576 254.33684 254.33684 89439.554 89439.554 137.93639 137.93639 178000 -8845.3365 -8845.3365 -8978.7777 -8978.7777 258.15098 258.15098 89393.302 89393.302 -461.42573 -461.42573 Loop time of 50.2098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.947 hours/ns, 19.916 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.756 | 49.756 | 49.756 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069188 | 0.069188 | 0.069188 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32387 | 0.32387 | 0.32387 | 0.0 | 0.65 Other | | 0.06116 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7260 ave 7260 max 7260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583850 ave 583850 max 583850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583850 Ave neighs/atom = 145.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.260374565088, Press = 4.96738500231875 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8845.3365 -8845.3365 -8978.7777 -8978.7777 258.15098 258.15098 89393.302 89393.302 -461.42573 -461.42573 179000 -8852.5047 -8852.5047 -8983.0137 -8983.0137 252.47852 252.47852 89412.877 89412.877 -2276.68 -2276.68 Loop time of 51.5153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.310 hours/ns, 19.412 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.978 | 50.978 | 50.978 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30615 | 0.30615 | 0.30615 | 0.0 | 0.59 Other | | 0.08137 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583810 ave 583810 max 583810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583810 Ave neighs/atom = 145.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.264413911131, Press = 4.98859527578993 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8852.5047 -8852.5047 -8983.0137 -8983.0137 252.47852 252.47852 89412.877 89412.877 -2276.68 -2276.68 180000 -8846.3645 -8846.3645 -8978.1251 -8978.1251 254.89981 254.89981 89377.008 89377.008 -442.61976 -442.61976 Loop time of 53.447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.846 hours/ns, 18.710 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.966 | 52.966 | 52.966 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091354 | 0.091354 | 0.091354 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36756 | 0.36756 | 0.36756 | 0.0 | 0.69 Other | | 0.02172 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583604 ave 583604 max 583604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583604 Ave neighs/atom = 145.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.270337588644, Press = 4.92344652063711 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8846.3645 -8846.3645 -8978.1251 -8978.1251 254.89981 254.89981 89377.008 89377.008 -442.61976 -442.61976 181000 -8851.8727 -8851.8727 -8985.9726 -8985.9726 259.42534 259.42534 89538.274 89538.274 -2810.5089 -2810.5089 Loop time of 52.668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.630 hours/ns, 18.987 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.14 | 52.14 | 52.14 | 0.0 | 99.00 Neigh | 0.038313 | 0.038313 | 0.038313 | 0.0 | 0.07 Comm | 0.13042 | 0.13042 | 0.13042 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32789 | 0.32789 | 0.32789 | 0.0 | 0.62 Other | | 0.0315 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7261 ave 7261 max 7261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583190 ave 583190 max 583190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583190 Ave neighs/atom = 145.798 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.276067297837, Press = 4.8828435734178 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8851.8727 -8851.8727 -8985.9726 -8985.9726 259.42534 259.42534 89538.274 89538.274 -2810.5089 -2810.5089 182000 -8852.5779 -8852.5779 -8982.9974 -8982.9974 252.30534 252.30534 89487.777 89487.777 -1554.8046 -1554.8046 Loop time of 49.2543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.682 hours/ns, 20.303 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.723 | 48.723 | 48.723 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072417 | 0.072417 | 0.072417 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43717 | 0.43717 | 0.43717 | 0.0 | 0.89 Other | | 0.02126 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582888 ave 582888 max 582888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582888 Ave neighs/atom = 145.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.283082299959, Press = 4.82672726719158 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8852.5779 -8852.5779 -8982.9974 -8982.9974 252.30534 252.30534 89487.777 89487.777 -1554.8046 -1554.8046 183000 -8850.0399 -8850.0399 -8979.6936 -8979.6936 250.82387 250.82387 89496.766 89496.766 -492.19055 -492.19055 Loop time of 48.159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.378 hours/ns, 20.765 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.696 | 47.696 | 47.696 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11675 | 0.11675 | 0.11675 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32556 | 0.32556 | 0.32556 | 0.0 | 0.68 Other | | 0.02084 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583434 ave 583434 max 583434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583434 Ave neighs/atom = 145.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.280740208544, Press = 4.90592233136382 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8850.0399 -8850.0399 -8979.6936 -8979.6936 250.82387 250.82387 89496.766 89496.766 -492.19055 -492.19055 184000 -8853.137 -8853.137 -8985.4326 -8985.4326 255.93486 255.93486 89409.428 89409.428 1266.7448 1266.7448 Loop time of 43.1951 on 1 procs for 1000 steps with 4000 atoms Performance: 2.000 ns/day, 11.999 hours/ns, 23.151 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.724 | 42.724 | 42.724 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068046 | 0.068046 | 0.068046 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32277 | 0.32277 | 0.32277 | 0.0 | 0.75 Other | | 0.08059 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7261 ave 7261 max 7261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583342 ave 583342 max 583342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583342 Ave neighs/atom = 145.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.286248176322, Press = 5.02306918929471 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8853.137 -8853.137 -8985.4326 -8985.4326 255.93486 255.93486 89409.428 89409.428 1266.7448 1266.7448 185000 -8854.6431 -8854.6431 -8983.3413 -8983.3413 248.97535 248.97535 89469.802 89469.802 -231.5461 -231.5461 Loop time of 44.0892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.247 hours/ns, 22.681 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.656 | 43.656 | 43.656 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2651 | 0.2651 | 0.2651 | 0.0 | 0.60 Other | | 0.04075 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583770 ave 583770 max 583770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583770 Ave neighs/atom = 145.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.291312654006, Press = 4.86204959474014 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8854.6431 -8854.6431 -8983.3413 -8983.3413 248.97535 248.97535 89469.802 89469.802 -231.5461 -231.5461 186000 -8849.8007 -8849.8007 -8984.3584 -8984.3584 260.31088 260.31088 89478.677 89478.677 -321.5073 -321.5073 Loop time of 42.4971 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.805 hours/ns, 23.531 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.069 | 42.069 | 42.069 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06777 | 0.06777 | 0.06777 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32015 | 0.32015 | 0.32015 | 0.0 | 0.75 Other | | 0.0406 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583786 ave 583786 max 583786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583786 Ave neigtom = 147.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.261600269633, Press = 5.27860598450087 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8819.8732 -8819.8732 -8958.0672 -8958.0672 267.3456 267.3456 88823.435 88823.435 274.5733 274.5733 187000 -8819.0996 -8819.0996 -8961.882 -8961.882 276.22223 276.22223 88853.305 88853.305 1.2317317 1.2317317 Loop time of 43.2749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.997 ns/day, 12.021 hours/ns, 23.108 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.747 | 42.747 | 42.747 | 0.0 | 98.78 Neigh | 0.077861 | 0.077861 | 0.077861 | 0.0 | 0.18 Comm | 0.087965 | 0.087965 | 0.087965 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30053 | 0.30053 | 0.30053 | 0.0 | 0.69 Other | | 0.0615 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587490 ave 587490 max 587490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587490 Ave neighs/atom = 146.873 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.266579979204, Press = 5.30728057387438 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8819.0996 -8819.0996 -8961.882 -8961.882 276.22223 276.22223 88853.305 88853.305 1.2317317 1.2317317 188000 -8822.6901 -8822.6901 -8965.2249 -8965.2249 275.74322 275.74322 88868.309 88868.309 542.61926 542.61926 Loop time of 41.7011 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.219 | 41.219 | 41.219 | 0.0 | 98.84 Neigh | 0.0372 | 0.0372 | 0.0372 | 0.0 | 0.09 Comm | 0.11135 | 0.11135 | 0.11135 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31234 | 0.31234 | 0.31234 | 0.0 | 0.75 Other | | 0.02078 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587514 ave 587514 max 587514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587514 Ave neighs/atom = 146.879 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.269254484935, Press = 5.12195904899814 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8822.6901 -8822.6901 -8965.2249 -8965.2249 275.74322 275.74322 88868.309 88868.309 542.61926 542.61926 189000 -8826.8742 -8826.8742 -8967.2164 -8967.2164 271.50163 271.50163 88925.788 88925.788 -3648.4771 -3648.4771 Loop time of 45.1076 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.530 hours/ns, 22.169 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.656 | 44.656 | 44.656 | 0.0 | 99.00 Neigh | 0.037624 | 0.037624 | 0.037624 | 0.0 | 0.08 Comm | 0.11511 | 0.11511 | 0.11511 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25856 | 0.25856 | 0.25856 | 0.0 | 0.57 Other | | 0.04066 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586890 ave 586890 max 586890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586890 Ave neighs/atom = 146.722 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.278133954303, Press = 5.12049242108059 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8826.8742 -8826.8742 -8967.2164 -8967.2164 271.50163 271.50163 88925.788 88925.788 -3648.4771 -3648.4771 190000 -8824.9294 -8824.9294 -8967.8422 -8967.8422 276.47449 276.47449 88991.657 88991.657 -700.98688 -700.98688 Loop time of 44.6869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.933 ns/day, 12.413 hours/ns, 22.378 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.152 | 44.152 | 44.152 | 0.0 | 98.80 Neigh | 0.064992 | 0.064992 | 0.064992 | 0.0 | 0.15 Comm | 0.10762 | 0.10762 | 0.10762 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32193 | 0.32193 | 0.32193 | 0.0 | 0.72 Other | | 0.04068 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587096 ave 587096 max 587096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587096 Ave neighs/atom = 146.774 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.279984169577, Press = 5.05508715093439 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8824.9294 -8824.9294 -8967.8422 -8967.8422 276.47449 276.47449 88991.657 88991.657 -700.98688 -700.98688 191000 -8831.9603 -8831.9603 -8969.7647 -8969.7647 266.59197 266.59197 88961.302 88961.302 48.455783 48.455783 Loop time of 42.7605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.878 hours/ns, 23.386 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.412 | 42.412 | 42.412 | 0.0 | 99.18 Neigh | 0.036725 | 0.036725 | 0.036725 | 0.0 | 0.09 Comm | 0.048207 | 0.048207 | 0.048207 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24288 | 0.24288 | 0.24288 | 0.0 | 0.57 Other | | 0.02091 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586570 ave 586570 max 586570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586570 Ave neighs/atom = 146.643 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.278717360321, Press = 5.03329684343266 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8831.9603 -8831.9603 -8969.7647 -8969.7647 266.59197 266.59197 88961.302 88961.302 48.455783 48.455783 192000 -8827.4315 -8827.4315 -8968.1859 -8968.1859 272.29891 272.29891 88958.31 88958.31 -453.55217 -453.55217 Loop time of 42.3772 on 1 procs for 1000 steps with 4000 atoms Performance: 2.039 ns/day, 11.771 hours/ns, 23.598 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.887 | 41.887 | 41.887 | 0.0 | 98.84 Neigh | 0.018943 | 0.018943 | 0.018943 | 0.0 | 0.04 Comm | 0.12783 | 0.12783 | 0.12783 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30309 | 0.30309 | 0.30309 | 0.0 | 0.72 Other | | 0.04063 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586356 ave 586356 max 586356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586356 Ave neighs/atom = 146.589 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.271370233226, Press = 4.9700185822155 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8827.4315 -8827.4315 -8968.1859 -8968.1859 272.29891 272.29891 88958.31 88958.31 -453.55217 -453.55217 193000 -8832.3773 -8832.3773 -8970.6903 -8970.6903 267.5759 267.5759 88933.809 88933.809 825.45116 825.45116 Loop time of 40.5082 on 1 procs for 1000 steps with 4000 atoms Performance: 2.133 ns/day, 11.252 hours/ns, 24.686 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.149 | 40.149 | 40.149 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087658 | 0.087658 | 0.087658 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25047 | 0.25047 | 0.25047 | 0.0 | 0.62 Other | | 0.02058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7214 ave 7214 max 7214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586374 ave 586374 max 586374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586374 Ave neighs/atom = 146.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.263348745069, Press = 5.12953242395704 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8832.3773 -8832.3773 -8970.6903 -8970.6903 267.5759 267.5759 88933.809 88933.809 825.45116 825.45116 194000 -8827.1094 -8827.1094 -8969.4906 -8969.4906 275.44617 275.44617 89000.253 89000.253 -167.45861 -167.45861 Loop time of 38.5925 on 1 procs for 1000 steps with 4000 atoms Performance: 2.239 ns/day, 10.720 hours/ns, 25.912 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.18 | 38.18 | 38.18 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067961 | 0.067961 | 0.067961 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30398 | 0.30398 | 0.30398 | 0.0 | 0.79 Other | | 0.04086 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7220 ave 7220 max 7220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586698 ave 586698 max 586698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586698 Ave neighs/atom = 146.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.265739234989, Press = 4.87473005926624 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8827.1094 -8827.1094 -8969.4906 -8969.4906 275.44617 275.44617 89000.253 89000.253 -167.45861 -167.45861 195000 -8833.853 -8833.853 -8977.3534 -8977.3534 277.61116 277.61116 88986.228 88986.228 974.02675 974.02675 Loop time of 41.9856 on 1 procs for 1000 steps with 4000 atoms Performance: 2.058 ns/day, 11.663 hours/ns, 23.818 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.501 | 41.501 | 41.501 | 0.0 | 98.85 Neigh | 0.017138 | 0.017138 | 0.017138 | 0.0 | 0.04 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31868 | 0.31868 | 0.31868 | 0.0 | 0.76 Other | | 0.04054 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586438 ave 586438 max 586438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586438 Ave neighs/atom = 146.609 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.268329387268, Press = 4.94442258596924 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8833.853 -8833.853 -8977.3534 -8977.3534 277.61116 277.61116 88986.228 88986.228 974.02675 974.02675 196000 -8825.7726 -8825.7726 -8969.0273 -8969.0273 277.13597 277.13597 89086.966 89086.966 10.023634 10.023634 Loop time of 41.4388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.511 hours/ns, 24.132 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.978 | 40.978 | 40.978 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10745 | 0.10745 | 0.10745 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.3121 | 0.3121 | 0.3121 | 0.0 | 0.75 Other | | 0.04087 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586406 ave 586406 max 586406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586406 Ave neighs/atom = 146.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.272955220685, Press = 5.01021909274692 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8825.7726 -8825.7726 -8969.0273 -8969.0273 277.13597 277.13597 89086.966 89086.966 10.023634 10.023634 197000 -8829.335 -8829.335 -8975.0818 -8975.0818 281.95708 281.95708 89033.03 89033.03 1357.3934 1357.3934 Loop time of 52.1031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.473 hours/ns, 19.193 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 | 51.771 | 51.771 | 51.771 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088799 | 0.088799 | 0.088799 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22249 | 0.22249 | 0.22249 | 0.0 | 0.43 Other | | 0.02106 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585724 ave 585724 max 585724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585724 Ave neighs/atom = 146.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.275077459907, Press = 5.02501023179508 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8829.335 -8829.335 -8975.0818 -8975.0818 281.95708 281.95708 89033.03 89033.03 1357.3934 1357.3934 198000 -8833.5501 -8833.5501 -8975.926 -8975.926 275.43586 275.43586 88998.167 88998.167 1453.2544 1453.2544 Loop time of 52.7755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.660 hours/ns, 18.948 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.26 | 52.26 | 52.26 | 0.0 | 99.02 Neigh | 0.039418 | 0.039418 | 0.039418 | 0.0 | 0.07 Comm | 0.049201 | 0.049201 | 0.049201 | 0.0 | 0.09 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40587 | 0.40587 | 0.40587 | 0.0 | 0.77 Other | | 0.02106 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586370 ave 586370 max 586370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586370 Ave neighs/atom = 146.593 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.274811039412, Press = 4.98887111195936 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8833.5501 -8833.5501 -8975.926 -8975.926 275.43586 275.43586 88998.167 88998.167 1453.2544 1453.2544 199000 -8839.273 -8839.273 -8978.2752 -8978.2752 268.9091 268.9091 89032.766 89032.766 4067.4149 4067.4149 Loop time of 51.1271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.202 hours/ns, 19.559 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.528 | 50.528 | 50.528 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082777 | 0.082777 | 0.082777 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48017 | 0.48017 | 0.48017 | 0.0 | 0.94 Other | | 0.03643 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217 ave 7217 max 7217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586554 ave 586554 max 586554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586554 Ave neighs/atom = 146.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.274327356424, Press = 5.0851280370865 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8839.273 -8839.273 -8978.2752 -8978.2752 268.9091 268.9091 89032.766 89032.766 4067.4149 4067.4149 200000 -8839.0749 -8839.0749 -8979.4342 -8979.4342 271.5347 271.5347 89074.281 89074.281 -1647.7142 -1647.7142 Loop time of 49.7672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.824 hours/ns, 20.094 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.313 | 49.313 | 49.313 | 0.0 | 99.09 Neigh | 0.040119 | 0.040119 | 0.040119 | 0.0 | 0.08 Comm | 0.089047 | 0.089047 | 0.089047 | 0.0 | 0.18 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.30422 | 0.30422 | 0.30422 | 0.0 | 0.61 Other | | 0.02127 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585984 ave 585984 max 585984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585984 Ave neighs/atom = 146.496 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.273424541772, Press = 4.86694862609863 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8839.0749 -8839.0749 -8979.4342 -8979.4342 271.5347 271.5347 89074.281 89074.281 -1647.7142 -1647.7142 201000 -8837.7991 -8837.7991 -8978.9327 -8978.9327 273.03245 273.03245 89123.024 89123.024 1478.4872 1478.4872 Loop time of 50.9675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.158 hours/ns, 19.620 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.354 | 50.354 | 50.354 | 0.0 | 98.80 Neigh | 0.03861 | 0.03861 | 0.03861 | 0.0 | 0.08 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42442 | 0.42442 | 0.42442 | 0.0 | 0.83 Other | | 0.04121 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7210 ave 7210 max 7210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586402 ave 586402 max 586402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586402 Ave neighs/atom = 146.601 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.263560959361, Press = 4.86869819758853 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8837.7991 -8837.7991 -8978.9327 -8978.9327 273.03245 273.03245 89123.024 89123.024 1478.4872 1478.4872 202000 -8840.9548 -8840.9548 -8981.2271 -8981.2271 271.36644 271.36644 89154.368 89154.368 -5707.5904 -5707.5904 Loop time of 52.6097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.614 hours/ns, 19.008 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.053 | 52.053 | 52.053 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10191 | 0.10191 | 0.10191 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41342 | 0.41342 | 0.41342 | 0.0 | 0.79 Other | | 0.04109 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585762 ave 585762 max 585762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585762 Ave neighs/atom = 146.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.261329114497, Press = 4.74269494758042 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8840.9548 -8840.9548 -8981.2271 -8981.2271 271.36644 271.36644 89154.368 89154.368 -5707.5904 -5707.5904 203000 -8837.0568 -8837.0568 -8979.9132 -8979.9132 276.36539 276.36539 89143.931 89143.931 -522.55541 -522.55541 Loop time of 51.9272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.664 ns/day, 14.424 hours/ns, 19.258 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.357 | 51.357 | 51.357 | 0.0 | 98.90 Neigh | 0.046436 | 0.046436 | 0.046436 | 0.0 | 0.09 Comm | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37413 | 0.37413 | 0.37413 | 0.0 | 0.72 Other | | 0.04093 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585806 ave 585806 max 585806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585806 Ave neighs/atom = 146.452 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.250907668983, Press = 4.7602733284072 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8837.0568 -8837.0568 -8979.9132 -8979.9132 276.36539 276.36539 89143.931 89143.931 -522.55541 -522.55541 204000 -8841.4221 -8841.4221 -8980.5766 -8980.5766 269.20384 269.20384 89139.108 89139.108 -1993.7822 -1993.7822 Loop time of 51.9112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.664 ns/day, 14.420 hours/ns, 19.264 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 | 51.356 | 51.356 | 51.356 | 0.0 | 98.93 Neigh | 0.037746 | 0.037746 | 0.037746 | 0.0 | 0.07 Comm | 0.078425 | 0.078425 | 0.078425 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37758 | 0.37758 | 0.37758 | 0.0 | 0.73 Other | | 0.06164 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585762 ave 585762 max 585762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585762 Ave neighs/atom = 146.44 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.246217974144, Press = 4.82055173847071 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8841.4221 -8841.4221 -8980.5766 -8980.5766 269.20384 269.20384 89139.108 89139.108 -1993.7822 -1993.7822 205000 -8837.5336 -8837.5336 -8977.6064 -8977.6064 270.98025 270.98025 89156.405 89156.405 496.07186 496.07186 Loop time of 51.7843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.385 hours/ns, 19.311 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.319 | 51.319 | 51.319 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049189 | 0.049189 | 0.049189 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35495 | 0.35495 | 0.35495 | 0.0 | 0.69 Other | | 0.06124 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585852 ave 585852 max 585852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585852 Ave neighs/atom = 146.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.242149508194, Press = 4.742084470165 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8837.5336 -8837.5336 -8977.6064 -8977.6064 270.98025 270.98025 89156.405 89156.405 496.07186 496.07186 206000 -8840.726 -8840.726 -8981.4418 -8981.4418 272.22417 272.22417 89138.099 89138.099 666.03543 666.03543 Loop time of 48.7868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.552 hours/ns, 20.497 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.214 | 48.214 | 48.214 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.40352 | 0.40352 | 0.40352 | 0.0 | 0.83 Other | | 0.06096 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585148 ave 585148 max 585148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585148 Ave neighs/atom = 146.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.246908197896, Press = 4.77805892680449 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8840.726 -8840.726 -8981.4418 -8981.4418 272.22417 272.22417 89138.099 89138.099 666.03543 666.03543 207000 -8836.288 -8836.288 -8978.3138 -8978.3138 274.75851 274.75851 89091.279 89091.279 -224.01577 -224.01577 Loop time of 51.4601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.294 hours/ns, 19.433 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.917 | 50.917 | 50.917 | 0.0 | 98.94 Neigh | 0.059073 | 0.059073 | 0.059073 | 0.0 | 0.11 Comm | 0.088847 | 0.088847 | 0.088847 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33446 | 0.33446 | 0.33446 | 0.0 | 0.65 Other | | 0.06113 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217 ave 7217 max 7217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585452 ave 585452 max 585452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585452 Ave neighs/atom = 146.363 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.252298944667, Press = 4.63360385858864 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8836.288 -8836.288 -8978.3138 -8978.3138 274.75851 274.75851 89091.279 89091.279 -224.01577 -224.01577 208000 -8842.6504 -8842.6504 -8984.5457 -8984.5457 274.50609 274.50609 89103.81 89103.81 1481.9207 1481.9207 Loop time of 50.2214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.950 hours/ns, 19.912 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.763 | 49.763 | 49.763 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32635 | 0.32635 | 0.32635 | 0.0 | 0.65 Other | | 0.02112 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586064 ave 586064 max 586064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586064 Ave neighs/atom = 146.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.258294662704, Press = 4.71434779012933 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8842.6504 -8842.6504 -8984.5457 -8984.5457 274.50609 274.50609 89103.81 89103.81 1481.9207 1481.9207 209000 -8841.6807 -8841.6807 -8983.7022 -8983.7022 274.75034 274.75034 89081.425 89081.425 4528.2045 4528.2045 Loop time of 47.6949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.249 hours/ns, 20.967 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.251 | 47.251 | 47.251 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12864 | 0.12864 | 0.12864 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27381 | 0.27381 | 0.27381 | 0.0 | 0.57 Other | | 0.04097 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586070 ave 586070 max 586070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586070 Ave neighs/atom = 146.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254667436473, Press = 4.5530459540787 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8841.6807 -8841.6807 -8983.7022 -8983.7022 274.75034 274.75034 89081.425 89081.425 4528.2045 4528.2045 210000 -8842.335 -8842.335 -8984.2879 -8984.2879 274.61763 274.61763 89160.956 89160.956 -1799.1978 -1799.1978 Loop time of 46.613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.948 hours/ns, 21.453 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.183 | 46.183 | 46.183 | 0.0 | 99.08 Neigh | 0.035389 | 0.035389 | 0.035389 | 0.0 | 0.08 Comm | 0.088994 | 0.088994 | 0.088994 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24499 | 0.24499 | 0.24499 | 0.0 | 0.53 Other | | 0.06105 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584758 ave 584758 max 584758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584758 Ave neighs/atom = 146.19 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.25210636805, Press = 4.55003320397775 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8842.335 -8842.335 -8984.2879 -8984.2879 274.61763 274.61763 89160.956 89160.956 -1799.1978 -1799.1978 211000 -8847.0555 -8847.0555 -8986.403 -8986.403 269.57725 269.57725 89275.761 89275.761 565.28914 565.28914 Loop time of 46.592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.463 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.077 | 46.077 | 46.077 | 0.0 | 98.89 Neigh | 0.042599 | 0.042599 | 0.042599 | 0.0 | 0.09 Comm | 0.10833 | 0.10833 | 0.10833 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34307 | 0.34307 | 0.34307 | 0.0 | 0.74 Other | | 0.02111 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211 ave 7211 max 7211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584572 ave 584572 max 584572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584572 Ave neighs/atom = 146.143 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.244325219864, Press = 4.52573187408779 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8847.0555 -8847.0555 -8986.403 -8986.403 269.57725 269.57725 89275.761 89275.761 565.28914 565.28914 212000 -8843.5813 -8843.5813 -8986.7656 -8986.7656 276.99973 276.99973 89240.343 89240.343 1164.8246 1164.8246 Loop time of 47.5173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.199 hours/ns, 21.045 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.823 | 46.823 | 46.823 | 0.0 | 98.54 Neigh | 0.076906 | 0.076906 | 0.076906 | 0.0 | 0.16 Comm | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38669 | 0.38669 | 0.38669 | 0.0 | 0.81 Other | | 0.08098 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211 ave 7211 max 7211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584974 ave 584974 max 584974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584974 Ave neighs/atom = 146.244 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.241334681374, Press = 4.53687442909383 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8843.5813 -8843.5813 -8986.7656 -8986.7656 276.99973 276.99973 89240.343 89240.343 1164.8246 1164.8246 213000 -8840.8936 -8840.8936 -8980.65 -8980.65 270.3682 270.3682 89147.281 89147.281 1493.0199 1493.0199 Loop time of 53.7999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.944 hours/ns, 18.587 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 | 53.347 | 53.347 | 53.347 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088577 | 0.088577 | 0.088577 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3436 | 0.3436 | 0.3436 | 0.0 | 0.64 Other | | 0.02114 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584944 ave 584944 max 584944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584944 Ave neighs/atom = 146.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.242708684144, Press = 4.56000273013582 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8840.8936 -8840.8936 -8980.65 -8980.65 270.3682 270.3682 89147.281 89147.281 1493.0199 1493.0199 214000 -8845.9203 -8845.9203 -8986.8757 -8986.8757 272.68776 272.68776 89260.362 89260.362 2937.6362 2937.6362 Loop time of 52.7043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.640 hours/ns, 18.974 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.18 | 52.18 | 52.18 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18893 | 0.18893 | 0.18893 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31398 | 0.31398 | 0.31398 | 0.0 | 0.60 Other | | 0.02128 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585460 ave 585460 max 585460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585460 Ave neighs/atom = 146.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.248602579503, Press = 4.6343419213619 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8845.9203 -8845.9203 -8986.8757 -8986.8757 272.68776 272.68776 89260.362 89260.362 2937.6362 2937.6362 215000 -8844.2858 -8844.2858 -8986.0569 -8986.0569 274.26579 274.26579 89223.943 89223.943 618.42291 618.42291 Loop time of 52.5962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.610 hours/ns, 19.013 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.102 | 52.102 | 52.102 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088601 | 0.088601 | 0.088601 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36431 | 0.36431 | 0.36431 | 0.0 | 0.69 Other | | 0.04083 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584772 ave 584772 max 584772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584772 Ave neighs/atom = 146.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.253657824417, Press = 4.53096073791915 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8844.2858 -8844.2858 -8986.0569 -8986.0569 274.26579 274.26579 89223.943 89223.943 618.42291 618.42291 216000 -8848.9681 -8848.9681 -8989.8237 -8989.8237 272.49471 272.49471 89313.641 89313.641 912.60118 912.60118 Loop time of 51.7854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.385 hours/ns, 19.310 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 | 51.154 | 51.154 | 51.154 | 0.0 | 98.78 Neigh | 0.038086 | 0.038086 | 0.038086 | 0.0 | 0.07 Comm | 0.12855 | 0.12855 | 0.12855 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38366 | 0.38366 | 0.38366 | 0.0 | 0.74 Other | | 0.08091 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7210 ave 7210 max 7210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584752 ave 584752 max 584752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584752 Ave neighs/atom = 146.188 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.259527359976, Press = 4.46621866726236 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8848.9681 -8848.9681 -8989.8237 -8989.8237 272.49471 272.49471 89313.641 89313.641 912.60118 912.60118 217000 -8846.9998 -8846.9998 -8989.1268 -8989.1268 274.9543 274.9543 89283.53 89283.53 -656.25067 -656.25067 Loop time of 50.5062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.711 ns/day, 14.029 hours/ns, 19.800 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 | 49.959 | 49.959 | 49.959 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088097 | 0.088097 | 0.088097 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35753 | 0.35753 | 0.35753 | 0.0 | 0.71 Other | | 0.101 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584684 ave 584684 max 584684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584684 Ave neighs/atom = 146.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.259334890358, Press = 4.51436857931923 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8846.9998 -8846.9998 -8989.1268 -8989.1268 274.9543 274.9543 89283.53 89283.53 -656.25067 -656.25067 218000 -8846.7944 -8846.7944 -8989.6824 -8989.6824 276.4266 276.4266 89349.876 89349.876 -149.58045 -149.58045 Loop time of 49.4375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.733 hours/ns, 20.228 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.889 | 48.889 | 48.889 | 0.0 | 98.89 Neigh | 0.03602 | 0.03602 | 0.03602 | 0.0 | 0.07 Comm | 0.088037 | 0.088037 | 0.088037 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38362 | 0.38362 | 0.38362 | 0.0 | 0.78 Other | | 0.04101 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584418 ave 584418 max 584418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584418 Ave neighs/atom = 146.105 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.250662789199, Press = 4.44043535643252 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8846.7944 -8846.7944 -8989.6824 -8989.6824 276.4266 276.4266 89349.876 89349.876 -149.58045 -149.58045 219000 -8849.7716 -8849.7716 -8989.0492 -8989.0492 269.44207 269.44207 89385.516 89385.516 1633.6581 1633.6581 Loop time of 46.6193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.950 hours/ns, 21.450 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46 | 46 | 46 | 0.0 | 98.67 Neigh | 0.078919 | 0.078919 | 0.078919 | 0.0 | 0.17 Comm | 0.064529 | 0.064529 | 0.064529 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45518 | 0.45518 | 0.45518 | 0.0 | 0.98 Other | | 0.02089 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7213 ave 7213 max 7213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583838 ave 583838 max 583838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583838 Ave neighs/atom = 145.959 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.250210024243, Press = 4.53885071867364 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8849.7716 -8849.7716 -8989.0492 -8989.0492 269.44207 269.44207 89385.516 89385.516 1633.6581 1633.6581 220000 -8850.7847 -8850.7847 -8993.8497 -8993.8497 276.76895 276.76895 89339.291 89339.291 1100.9589 1100.9589 Loop time of 47.6178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.227 hours/ns, 21.001 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.205 | 47.205 | 47.205 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088085 | 0.088085 | 0.088085 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28359 | 0.28359 | 0.28359 | 0.0 | 0.60 Other | | 0.04099 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583980 ave 583980 max 583980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583980 Ave neighs/atom = 145.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.252981185396, Press = 4.48847740041146 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8850.7847 -8850.7847 -8993.8497 -8993.8497 276.76895 276.76895 89339.291 89339.291 1100.9589 1100.9589 221000 -8845.8732 -8845.8732 -8988.1261 -8988.1261 275.19802 275.19802 89435.996 89435.996 -3934.9214 -3934.9214 Loop time of 49.8734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.854 hours/ns, 20.051 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.411 | 49.411 | 49.411 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068242 | 0.068242 | 0.068242 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33354 | 0.33354 | 0.33354 | 0.0 | 0.67 Other | | 0.06095 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584118 ave 584118 max 584118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584118 Ave neighs/atom = 146.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.253063823488, Press = 4.38065160671009 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8845.8732 -8845.8732 -8988.1261 -8988.1261 275.19802 275.19802 89435.996 89435.996 -3934.9214 -3934.9214 222000 -8852.9509 -8852.9509 -8992.968 -8992.968 270.87253 270.87253 89366.649 89366.649 728.6968 728.6968 Loop time of 48.9825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.606 hours/ns, 20.415 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.361 | 48.361 | 48.361 | 0.0 | 98.73 Neigh | 0.037794 | 0.037794 | 0.037794 | 0.0 | 0.08 Comm | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4131 | 0.4131 | 0.4131 | 0.0 | 0.84 Other | | 0.06171 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7220 ave 7220 max 7220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584144 ave 584144 max 584144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584144 Ave neighs/atom = 146.036 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.255822520542, Press = 4.32556487087101 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8852.9509 -8852.9509 -8992.968 -8992.968 270.87253 270.87253 89366.649 89366.649 728.6968 728.6968 223000 -8855.6207 -8855.6207 -8997.0339 -8997.0339 273.5734 273.5734 89395.872 89395.872 639.9058 639.9058 Loop time of 45.5444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.651 hours/ns, 21.957 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.133 | 45.133 | 45.133 | 0.0 | 99.10 Neigh | 0.039159 | 0.039159 | 0.039159 | 0.0 | 0.09 Comm | 0.068219 | 0.068219 | 0.068219 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26341 | 0.26341 | 0.26341 | 0.0 | 0.58 Other | | 0.0407 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583478 ave 583478 max 583478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583478 Ave neighs/atom = 145.869 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.257744841042, Press = 4.34895003773987 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8855.6207 -8855.6207 -8997.0339 -8997.0339 273.5734 273.5734 89395.872 89395.872 639.9058 639.9058 224000 -8852.8478 -8852.8478 -8993.8994 -8993.8994 272.87395 272.87395 89553.763 89553.763 -1015.1506 -1015.1506 Loop time of 45.7807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.717 hours/ns, 21.843 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.329 | 45.329 | 45.329 | 0.0 | 99.01 Neigh | 0.039011 | 0.039011 | 0.039011 | 0.0 | 0.09 Comm | 0.068692 | 0.068692 | 0.068692 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32294 | 0.32294 | 0.32294 | 0.0 | 0.71 Other | | 0.02096 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583372 ave 583372 max 583372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583372 Ave neighs/atom = 145.843 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.256447175539, Press = 4.31511816234598 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8852.8478 -8852.8478 -8993.8994 -8993.8994 272.87395 272.87395 89553.763 89553.763 -1015.1506 -1015.1506 225000 -8859.4888 -8859.4888 -8995.6907 -8995.6907 263.49187 263.49187 89578.743 89578.743 -2013.5147 -2013.5147 Loop time of 45.2421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.567 hours/ns, 22.103 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.829 | 44.829 | 44.829 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26354 | 0.26354 | 0.26354 | 0.0 | 0.58 Other | | 0.04079 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583020 ave 583020 max 583020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583020 Ave neighs/atom = 145.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.249213046721, Press = 4.27638135028812 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8859.4888 -8859.4888 -8995.6907 -8995.6907 263.49187 263.49187 89578.743 89578.743 -2013.5147 -2013.5147 226000 -8856.0068 -8856.0068 -8995.2255 -8995.2255 269.32816 269.32816 89550.553 89550.553 -3523.5646 -3523.5646 Loop time of 45.3338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.593 hours/ns, 22.059 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.824 | 44.824 | 44.824 | 0.0 | 98.88 Neigh | 0.037795 | 0.037795 | 0.037795 | 0.0 | 0.08 Comm | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30271 | 0.30271 | 0.30271 | 0.0 | 0.67 Other | | 0.06068 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583092 ave 583092 max 583092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583092 Ave neighs/atom = 145.773 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.249730590629, Press = 4.35605883621446 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8856.0068 -8856.0068 -8995.2255 -8995.2255 269.32816 269.32816 89550.553 89550.553 -3523.5646 -3523.5646 227000 -8851.0242 -8851.0242 -8994.9579 -8994.9579 278.44942 278.44942 89539.811 89539.811 -3059.8008 -3059.8008 Loop time of 45.3799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.606 hours/ns, 22.036 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.8 | 44.8 | 44.8 | 0.0 | 98.72 Neigh | 0.035719 | 0.035719 | 0.035719 | 0.0 | 0.08 Comm | 0.11842 | 0.11842 | 0.11842 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40479 | 0.40479 | 0.40479 | 0.0 | 0.89 Other | | 0.02066 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583004 ave 583004 max 583004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583004 Ave neighs/atom = 145.751 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.253108650083, Press = 4.16651896691181 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8851.0242 -8851.0242 -8994.9579 -8994.9579 278.44942 278.44942 89539.811 89539.811 -3059.8008 -3059.8008 228000 -8861.1133 -8861.1133 -9002.1011 -9002.1011 272.75033 272.75033 89477.598 89477.598 2622.6662 2622.6662 Loop time of 42.1808 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.717 hours/ns, 23.707 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.734 | 41.734 | 41.734 | 0.0 | 98.94 Neigh | 0.038668 | 0.038668 | 0.038668 | 0.0 | 0.09 Comm | 0.088128 | 0.088128 | 0.088128 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26212 | 0.26212 | 0.26212 | 0.0 | 0.62 Other | | 0.05816 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583050 ave 583050 max 583050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583050 Ave neighs/atom = 145.762 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.257519061932, Press = 4.35176610417323 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8861.1133 -8861.1133 -9002.1011 -9002.1011 272.75033 272.75033 89477.598 89477.598 2622.6662 2622.6662 229000 -8864.2689 -8864.2689 -9003.0605 -9003.0605 268.50183 268.50183 89645.209 89645.209 -2016.6886 -2016.6886 Loop time of 41.913 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.642 hours/ns, 23.859 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.491 | 41.491 | 41.491 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068073 | 0.068073 | 0.068073 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29267 | 0.29267 | 0.29267 | 0.0 | 0.70 Other | | 0.06088 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583390 ave 583390 max 583390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583390 Ave neighs/atom = 145.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.255869761658, Press = 4.21079362138325 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8864.2689 -8864.2689 -9003.0605 -9003.0605 268.50183 268.50183 89645.209 89645.209 -2016.6886 -2016.6886 230000 -8859.2621 -8859.2621 -9000.2535 -9000.2535 272.75741 272.75741 89595.29 89595.29 -2596.0304 -2596.0304 Loop time of 41.1516 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.431 hours/ns, 24.300 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.719 | 40.719 | 40.719 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068343 | 0.068343 | 0.068343 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32356 | 0.32356 | 0.32356 | 0.0 | 0.79 Other | | 0.04093 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582494 ave 582494 max 582494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582494 Ave neighs/atom = 145.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.250263843739, Press = 4.28737682694565 Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8859.2621 -8859.2621 -9000.2535 -9000.2535 272.75741 272.75741 89595.29 89595.29 -2596.0304 -2596.0304 231000 -8859.9599 -8859.9599 -9000.0387 -9000.0387 270.99183 270.99183 89676.61 89676.61 -2903.1942 -2903.1942 Loop time of 42.5126 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.809 hours/ns, 23.522 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.107 | 42.107 | 42.107 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047669 | 0.047669 | 0.047669 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33701 | 0.33701 | 0.33701 | 0.0 | 0.79 Other | | 0.0207 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582518 ave 582518 max 582518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582518 Ave neighs/atom = 145.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.256736662455, Press = 4.26830633769826 Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8859.9599 -8859.9599 -9000.0387 -9000.0387 270.99183 270.99183 89676.61 89676.61 -2903.1942 -2903.1942 232000 -8857.1282 -8857.1282 -9002.6392 -9002.6392 281.50093 281.50093 89562.047 89562.047 1823.1858 1823.1858 Loop time of 45.6537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.682 hours/ns, 21.904 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.268 | 45.268 | 45.268 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1122 | 0.1122 | 0.1122 | 0.0 | 0.25 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.24217 | 0.24217 | 0.24217 | 0.0 | 0.53 Other | | 0.03118 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581964 ave 581964 max 581964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581964 Ave neighs/atom = 145.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.25833051732, Press = 4.2051712640405 Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8857.1282 -8857.1282 -9002.6392 -9002.6392 281.50093 281.50093 89562.047 89562.047 1823.1858 1823.1858 233000 -8861.2215 -8861.2215 -9003.0817 -9003.0817 274.43813 274.43813 89679.062 89679.062 234.79905 234.79905 Loop time of 60.5507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.820 hours/ns, 16.515 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.706 | 59.706 | 59.706 | 0.0 | 98.61 Neigh | 0.058354 | 0.058354 | 0.058354 | 0.0 | 0.10 Comm | 0.16487 | 0.16487 | 0.16487 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.56024 | 0.56024 | 0.56024 | 0.0 | 0.93 Other | | 0.06113 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582584 ave 582584 max 582584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582584 Ave neighs/atom = 145.646 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.258694920911, Press = 4.2925622601329 Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8861.2215 -8861.2215 -9003.0817 -9003.0817 274.43813 274.43813 89679.062 89679.062 234.79905 234.79905 234000 -8859.2081 -8859.2081 -9001.2766 -9001.2766 274.84115 274.84115 89558.112 89558.112 1222.088 1222.088 Loop time of 58.4798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.477 ns/day, 16.244 hours/ns, 17.100 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.838 | 57.838 | 57.838 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16771 | 0.16771 | 0.16771 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45299 | 0.45299 | 0.45299 | 0.0 | 0.77 Other | | 0.02071 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582290 ave 582290 max 582290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582290 Ave neighs/atom = 145.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.263933840668, Press = 4.20807999790981 Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8859.2081 -8859.2081 -9001.2766 -9001.2766 274.84115 274.84115 89558.112 89558.112 1222.088 1222.088 235000 -8862.9458 -8862.9458 -9004.2288 -9004.2288 273.32162 273.32162 89542.25 89542.25 -185.89631 -185.89631 Loop time of 58.7117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.309 hours/ns, 17.032 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.219 | 58.219 | 58.219 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068101 | 0.068101 | 0.068101 | 0.0 | 0.12 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.38375 | 0.38375 | 0.38375 | 0.0 | 0.65 Other | | 0.04107 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582896 ave 582896 max 582896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582896 Ave neighs/atom = 145.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.264302953108, Press = 4.17376019457553 Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8862.9458 -8862.9458 -9004.2288 -9004.2288 273.32162 273.32162 89542.25 89542.25 -185.89631 -185.89631 236000 -8861.6265 -8861.6265 -9001.9988 -9001.9988 271.55975 271.55975 89556.135 89556.135 670.66546 670.66546 Loop time of 57.0613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.850 hours/ns, 17.525 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.59 | 56.59 | 56.59 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08734 | 0.08734 | 0.08734 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34324 | 0.34324 | 0.34324 | 0.0 | 0.60 Other | | 0.04072 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583086 ave 583086 max 583086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583086 Ave neighs/atom = 145.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.26544624195, Press = 4.17800765706772 Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8861.6265 -8861.6265 -9001.9988 -9001.9988 271.55975 271.55975 89556.135 89556.135 670.66546 670.66546 237000 -8864.1692 -8864.1692 -9004.6038 -9004.6038 271.6802 271.6802 89618.885 89618.885 -731.86594 -731.86594 Loop time of 56.6141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.526 ns/day, 15.726 hours/ns, 17.663 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 | 56.062 | 56.062 | 56.062 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.168 | 0.168 | 0.168 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34355 | 0.34355 | 0.34355 | 0.0 | 0.61 Other | | 0.0409 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582846 ave 582846 max 582846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582846 Ave neighs/atom = 145.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.26938841726, Press = 4.07653901886757 Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8864.1692 -8864.1692 -9004.6038 -9004.6038 271.6802 271.6802 89618.885 89618.885 -731.86594 -731.86594 238000 -8866.4181 -8866.4181 -9007.281 -9007.281 272.50883 272.50883 89600.766 89600.766 1979.8767 1979.8767 Loop time of 56.5231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.701 hours/ns, 17.692 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 | 56.019 | 56.019 | 56.019 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10834 | 0.10834 | 0.10834 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33423 | 0.33423 | 0.33423 | 0.0 | 0.59 Other | | 0.06131 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582338 ave 582338 max 582338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582338 Ave neighs/atom = 145.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.264413937471, Press = 4.03948912414029 Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8866.4181 -8866.4181 -9007.281 -9007.281 272.50883 272.50883 89600.766 89600.766 1979.8767 1979.8767 239000 -8864.3374 -8864.3374 -9005.4231 -9005.4231 272.93984 272.93984 89614.383 89614.383 1417.6483 1417.6483 Loop time of 55.6528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.459 hours/ns, 17.969 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 | 55.158 | 55.158 | 55.158 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087866 | 0.087866 | 0.087866 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36668 | 0.36668 | 0.36668 | 0.0 | 0.66 Other | | 0.04073 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582752 ave 582752 max 582752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582752 Ave neighs/atom = 145.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.260860843517, Press = 3.99162160432304 Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8864.3374 -8864.3374 -9005.4231 -9005.4231 272.93984 272.93984 89614.383 89614.383 1417.6483 1417.6483 240000 -8862.5081 -8862.5081 -9001.1343 -9001.1343 268.1819 268.1819 89623.778 89623.778 -1510.2797 -1510.2797 Loop time of 56.7839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.522 ns/day, 15.773 hours/ns, 17.611 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 | 56.119 | 56.119 | 56.119 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47488 | 0.47488 | 0.47488 | 0.0 | 0.84 Other | | 0.04077 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582760 ave 582760 max 582760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582760 Ave neighs/atom = 145.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.258160393119, Press = 4.09606764829077 Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8862.5081 -8862.5081 -9001.1343 -9001.1343 268.1819 268.1819 89623.778 89623.778 -1510.2797 -1510.2797 241000 -8869.7237 -8869.7237 -9008.892 -9008.892 269.23059 269.23059 89699.618 89699.618 499.05499 499.05499 Loop time of 56.5962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.721 hours/ns, 17.669 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.084 | 56.084 | 56.084 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087947 | 0.087947 | 0.087947 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3741 | 0.3741 | 0.3741 | 0.0 | 0.66 Other | | 0.04958 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582292 ave 582292 max 582292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582292 Ave neighs/atom = 145.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.250576129489, Press = 4.00654472548144 Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8869.7237 -8869.7237 -9008.892 -9008.892 269.23059 269.23059 89699.618 89699.618 499.05499 499.05499 242000 -8863.3784 -8863.3784 -9003.9252 -9003.9252 271.89729 271.89729 89612.577 89612.577 3803.4599 3803.4599 Loop time of 55.3626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.379 hours/ns, 18.063 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 | 54.799 | 54.799 | 54.799 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14781 | 0.14781 | 0.14781 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35548 | 0.35548 | 0.35548 | 0.0 | 0.64 Other | | 0.06076 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581958 ave 581958 max 581958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581958 Ave neighs/atom = 145.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.245204568455, Press = 4.04203332582328 Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8863.3784 -8863.3784 -9003.9252 -9003.9252 271.89729 271.89729 89612.577 89612.577 3803.4599 3803.4599 243000 -8868.108 -8868.108 -9007.1427 -9007.1427 268.97218 268.97218 89711.295 89711.295 402.45953 402.45953 Loop time of 56.2894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.636 hours/ns, 17.765 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.782 | 55.782 | 55.782 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092119 | 0.092119 | 0.092119 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35401 | 0.35401 | 0.35401 | 0.0 | 0.63 Other | | 0.06091 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582540 ave 582540 max 582540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582540 Ave neighs/atom = 145.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.239087455103, Press = 4.09040485313405 Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8868.108 -8868.108 -9007.1427 -9007.1427 268.97218 268.97218 89711.295 89711.295 402.45953 402.45953 244000 -8866.0635 -8866.0635 -9005.68 -9005.68 270.09762 270.09762 89716.62 89716.62 1213.7774 1213.7774 Loop time of 55.0669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.296 hours/ns, 18.160 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.374 | 54.374 | 54.374 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17777 | 0.17777 | 0.17777 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45385 | 0.45385 | 0.45385 | 0.0 | 0.82 Other | | 0.06089 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581990 ave 581990 max 581990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581990 Ave neighs/atom = 145.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.23889718568, Press = 3.8807881979579 Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8866.0635 -8866.0635 -9005.68 -9005.68 270.09762 270.09762 89716.62 89716.62 1213.7774 1213.7774 245000 -8858.729 -8858.729 -9002.3115 -9002.3115 277.77015 277.77015 89662.969 89662.969 773.81303 773.81303 Loop time of 55.4279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.397 hours/ns, 18.041 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 | 54.836 | 54.836 | 54.836 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067689 | 0.067689 | 0.067689 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44355 | 0.44355 | 0.44355 | 0.0 | 0.80 Other | | 0.08076 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211 ave 7211 max 7211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581706 ave 581706 max 581706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581706 Ave neighs/atom = 145.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.239116331005, Press = 4.0205666681112 Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8858.729 -8858.729 -9002.3115 -9002.3115 277.77015 277.77015 89662.969 89662.969 773.81303 773.81303 246000 -8863.6736 -8863.6736 -9002.1192 -9002.1192 267.83239 267.83239 89712.497 89712.497 1432.2674 1432.2674 Loop time of 55.8631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.547 ns/day, 15.518 hours/ns, 17.901 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 | 55.349 | 55.349 | 55.349 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16793 | 0.16793 | 0.16793 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28479 | 0.28479 | 0.28479 | 0.0 | 0.51 Other | | 0.06088 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582274 ave 582274 max 582274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582274 Ave neighs/atom = 145.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.246419918419, Press = 3.93919695438072 Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -8863.6736 -8863.6736 -9002.1192 -9002.1192 267.83239 267.83239 89712.497 89712.497 1432.2674 1432.2674 247000 -8867.7833 -8867.7833 -9006.9315 -9006.9315 269.19154 269.19154 89632.544 89632.544 713.57204 713.57204 Loop time of 55.6638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.462 hours/ns, 17.965 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 | 55.023 | 55.023 | 55.023 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067712 | 0.067712 | 0.067712 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.53234 | 0.53234 | 0.53234 | 0.0 | 0.96 Other | | 0.04079 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581912 ave 581912 max 581912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581912 Ave neighs/atom = 145.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.245579072808, Press = 3.99420978301511 Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -8867.7833 -8867.7833 -9006.9315 -9006.9315 269.19154 269.19154 89632.544 89632.544 713.57204 713.57204 248000 -8863.6076 -8863.6076 -9006.1745 -9006.1745 275.80541 275.80541 89720.834 89720.834 2439.8576 2439.8576 Loop time of 54.5528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.331 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 | 53.98 | 53.98 | 53.98 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14787 | 0.14787 | 0.14787 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36434 | 0.36434 | 0.36434 | 0.0 | 0.67 Other | | 0.06105 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582550 ave 582550 max 582550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582550 Ave neighs/atom = 145.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.242331412363, Press = 3.93302909541407 Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -8863.6076 -8863.6076 -9006.1745 -9006.1745 275.80541 275.80541 89720.834 89720.834 2439.8576 2439.8576 249000 -8867.1507 -8867.1507 -9007.947 -9007.947 272.37996 272.37996 89806.152 89806.152 -1268.5828 -1268.5828 Loop time of 54.003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 15.001 hours/ns, 18.517 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 | 53.552 | 53.552 | 53.552 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30278 | 0.30278 | 0.30278 | 0.0 | 0.56 Other | | 0.04067 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581698 ave 581698 max 581698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581698 Ave neighs/atom = 145.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.240163434475, Press = 3.91084719854671 Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -8867.1507 -8867.1507 -9007.947 -9007.947 272.37996 272.37996 89806.152 89806.152 -1268.5828 -1268.5828 250000 -8862.1876 -8862.1876 -9003.1935 -9003.1935 272.7855 272.7855 89711.073 89711.073 -4301.6908 -4301.6908 Loop time of 53.1095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.753 hours/ns, 18.829 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 | 52.584 | 52.584 | 52.584 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078324 | 0.078324 | 0.078324 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40611 | 0.40611 | 0.40611 | 0.0 | 0.76 Other | | 0.04087 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581228 ave 581228 max 581228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581228 Ave neighs/atom = 145.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234097176445, Press = 3.83678393290023 Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -8862.1876 -8862.1876 -9003.1935 -9003.1935 272.7855 272.7855 89711.073 89711.073 -4301.6908 -4301.6908 251000 -8863.2371 -8863.2371 -9003.7981 -9003.7981 271.92487 271.92487 89691.684 89691.684 -3470.4786 -3470.4786 Loop time of 55.3224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.367 hours/ns, 18.076 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 | 54.775 | 54.775 | 54.775 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069184 | 0.069184 | 0.069184 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45657 | 0.45657 | 0.45657 | 0.0 | 0.83 Other | | 0.02161 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582146 ave 582146 max 582146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582146 Ave neighs/atom = 145.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.236979465769, Press = 3.79854982385122 Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -8863.2371 -8863.2371 -9003.7981 -9003.7981 271.92487 271.92487 89691.684 89691.684 -3470.4786 -3470.4786 252000 -8864.9904 -8864.9904 -9006.3408 -9006.3408 273.45188 273.45188 89709.938 89709.938 -1393.8061 -1393.8061 Loop time of 51.9068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.419 hours/ns, 19.265 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 | 51.23 | 51.23 | 51.23 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12777 | 0.12777 | 0.12777 | 0.0 | 0.25 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.48793 | 0.48793 | 0.48793 | 0.0 | 0.94 Other | | 0.06095 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581970 ave 581970 max 581970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581970 Ave neighs/atom = 145.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.24003944706, Press = 3.82807582289295 Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -8864.9904 -8864.9904 -9006.3408 -9006.3408 273.45188 273.45188 89709.938 89709.938 -1393.8061 -1393.8061 253000 -8866.0662 -8866.0662 -9006.5314 -9006.5314 271.73959 271.73959 89670.277 89670.277 1454.9333 1454.9333 Loop time of 51.5601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.322 hours/ns, 19.395 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.901 | 50.901 | 50.901 | 0.0 | 98.72 Neigh | 0.035755 | 0.035755 | 0.035755 | 0.0 | 0.07 Comm | 0.08773 | 0.08773 | 0.08773 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51446 | 0.51446 | 0.51446 | 0.0 | 1.00 Other | | 0.02089 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582470 ave 582470 max 582470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582470 Ave neighs/atom = 145.618 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.242651883859, Press = 3.77798604492696 Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -8866.0662 -8866.0662 -9006.5314 -9006.5314 271.73959 271.73959 89670.277 89670.277 1454.9333 1454.9333 254000 -8865.1618 -8865.1618 -9007.5689 -9007.5689 275.4962 275.4962 89727.516 89727.516 -2519.9204 -2519.9204 Loop time of 52.0268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.661 ns/day, 14.452 hours/ns, 19.221 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 | 51.493 | 51.493 | 51.493 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.21 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.38483 | 0.38483 | 0.38483 | 0.0 | 0.74 Other | | 0.04101 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216 ave 7216 max 7216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582376 ave 582376 max 582376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582376 Ave neighs/atom = 145.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.242006469286, Press = 3.58799467824654 Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -8865.1618 -8865.1618 -9007.5689 -9007.5689 275.4962 275.4962 89727.516 89727.516 -2519.9204 -2519.9204 255000 -8867.1078 -8867.1078 -9008.1013 -9008.1013 272.76153 272.76153 89769.691 89769.691 -577.56789 -577.56789 Loop time of 50.5694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.047 hours/ns, 19.775 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 | 49.956 | 49.956 | 49.956 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14812 | 0.14812 | 0.14812 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42419 | 0.42419 | 0.42419 | 0.0 | 0.84 Other | | 0.041 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582002 ave 582002 max 582002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582002 Ave neighs/atom = 145.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.249979906417, Press = 3.78262934193571 Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -8867.1078 -8867.1078 -9008.1013 -9008.1013 272.76153 272.76153 89769.691 89769.691 -577.56789 -577.56789 256000 -8865.3276 -8865.3276 -9006.3734 -9006.3734 272.86269 272.86269 89781.148 89781.148 775.87595 775.87595 Loop time of 51.549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.319 hours/ns, 19.399 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.983 | 50.983 | 50.983 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11797 | 0.11797 | 0.11797 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.4242 | 0.4242 | 0.4242 | 0.0 | 0.82 Other | | 0.02419 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581444 ave 581444 max 581444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581444 Ave neighs/atom = 145.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.249279989653, Press = 3.67758630564433 Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -8865.3276 -8865.3276 -9006.3734 -9006.3734 272.86269 272.86269 89781.148 89781.148 775.87595 775.87595 257000 -8866.1305 -8866.1305 -9005.8407 -9005.8407 270.27892 270.27892 89743.309 89743.309 1524.9771 1524.9771 Loop time of 51.2254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.229 hours/ns, 19.522 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 | 50.715 | 50.715 | 50.715 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14865 | 0.14865 | 0.14865 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32036 | 0.32036 | 0.32036 | 0.0 | 0.63 Other | | 0.04103 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581416 ave 581416 max 581416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581416 Ave neighs/atom = 145.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.246235356781, Press = 3.80474637674075 Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -8866.1305 -8866.1305 -9005.8407 -9005.8407 270.27892 270.27892 89743.309 89743.309 1524.9771 1524.9771 258000 -8864.05 -8864.05 -9006.7141 -9006.7141 275.99333 275.99333 89714.819 89714.819 2640.014 2640.014 Loop time of 51.8925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.415 hours/ns, 19.271 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.4 | 51.4 | 51.4 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088022 | 0.088022 | 0.088022 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36403 | 0.36403 | 0.36403 | 0.0 | 0.70 Other | | 0.04089 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581636 ave 581636 max 581636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581636 Ave neighs/atom = 145.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.245504747556, Press = 3.73972971127937 Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -8864.05 -8864.05 -9006.7141 -9006.7141 275.99333 275.99333 89714.819 89714.819 2640.014 2640.014 259000 -8867.8633 -8867.8633 -9008.4562 -9008.4562 271.98639 271.98639 89828.83 89828.83 1818.9799 1818.9799 Loop time of 52.7464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.638 ns/day, 14.652 hours/ns, 18.959 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 | 52.213 | 52.213 | 52.213 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088125 | 0.088125 | 0.088125 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42402 | 0.42402 | 0.42402 | 0.0 | 0.80 Other | | 0.02083 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581772 ave 581772 max 581772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581772 Ave neighs/atom = 145.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.248297436279, Press = 3.74685192342925 Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -8867.8633 -8867.8633 -9008.4562 -9008.4562 271.98639 271.98639 89828.83 89828.83 1818.9799 1818.9799 260000 -8868.9668 -8868.9668 -9009.39 -9009.39 271.65823 271.65823 89778.003 89778.003 -2284.7255 -2284.7255 Loop time of 52.5176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.588 hours/ns, 19.041 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 | 51.849 | 51.849 | 51.849 | 0.0 | 98.73 Neigh | 0.076118 | 0.076118 | 0.076118 | 0.0 | 0.14 Comm | 0.10778 | 0.10778 | 0.10778 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42384 | 0.42384 | 0.42384 | 0.0 | 0.81 Other | | 0.06079 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581092 ave 581092 max 581092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581092 Ave neighs/atom = 145.273 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.249298919457, Press = 3.74543106856909 Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -8868.9668 -8868.9668 -9009.39 -9009.39 271.65823 271.65823 89778.003 89778.003 -2284.7255 -2284.7255 261000 -8865.6056 -8865.6056 -9008.4281 -9008.4281 276.29979 276.29979 89846.187 89846.187 -2421.8905 -2421.8905 Loop time of 52.0704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.659 ns/day, 14.464 hours/ns, 19.205 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 | 51.587 | 51.587 | 51.587 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15835 | 0.15835 | 0.15835 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26403 | 0.26403 | 0.26403 | 0.0 | 0.51 Other | | 0.06099 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581218 ave 581218 max 581218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581218 Ave neighs/atom = 145.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.248196950368, Press = 3.63076672490332 Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -8865.6056 -8865.6056 -9008.4281 -9008.4281 276.29979 276.29979 89846.187 89846.187 -2421.8905 -2421.8905 262000 -8869.8871 -8869.8871 -9012.7933 -9012.7933 276.46178 276.46178 89753.907 89753.907 3812.2802 3812.2802 Loop time of 50.3486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.986 hours/ns, 19.862 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 | 49.888 | 49.888 | 49.888 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047622 | 0.047622 | 0.047622 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.372 | 0.372 | 0.372 | 0.0 | 0.74 Other | | 0.04091 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7215 ave 7215 max 7215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581066 ave 581066 max 581066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581066 Ave neighs/atom = 145.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.241705273813, Press = 3.7485518806445 Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -8869.8871 -8869.8871 -9012.7933 -9012.7933 276.46178 276.46178 89753.907 89753.907 3812.2802 3812.2802 263000 -8866.8973 -8866.8973 -9008.8457 -9008.8457 274.60887 274.60887 89807.314 89807.314 -574.91807 -574.91807 Loop time of 51.3466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.263 hours/ns, 19.475 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 | 50.664 | 50.664 | 50.664 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45383 | 0.45383 | 0.45383 | 0.0 | 0.88 Other | | 0.08106 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581702 ave 581702 max 581702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581702 Ave neighs/atom = 145.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.238226960129, Press = 3.63126088374978 Setting up Verlet run ... Unit style : metal Current step : 263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -8866.8973 -8866.8973 -9008.8457 -9008.8457 274.60887 274.60887 89807.314 89807.314 -574.91807 -574.91807 264000 -8869.6152 -8869.6152 -9011.1548 -9011.1548 273.81805 273.81805 89794.349 89794.349 2175.5842 2175.5842 Loop time of 52.2329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.654 ns/day, 14.509 hours/ns, 19.145 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.76 | 51.76 | 51.76 | 0.0 | 99.10 Neigh | 0.048723 | 0.048723 | 0.048723 | 0.0 | 0.09 Comm | 0.12811 | 0.12811 | 0.12811 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27469 | 0.27469 | 0.27469 | 0.0 | 0.53 Other | | 0.02094 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581170 ave 581170 max 581170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581170 Ave neighs/atom = 145.292 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.236747499867, Press = 3.7683252459572 Setting up Verlet run ... Unit style : metal Current step : 264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -8869.6152 -8869.6152 -9011.1548 -9011.1548 273.81805 273.81805 89794.349 89794.349 2175.5842 2175.5842 265000 -8867.8635 -8867.8635 -9009.1285 -9009.1285 273.28686 273.28686 89802.394 89802.394 2406.9938 2406.9938 Loop time of 51.4124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.281 hours/ns, 19.451 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 | 50.938 | 50.938 | 50.938 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068161 | 0.068161 | 0.068161 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36498 | 0.36498 | 0.36498 | 0.0 | 0.71 Other | | 0.04094 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581440 ave 581440 max 581440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581440 Ave neighs/atom = 145.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.23482497991, Press = 3.6649325713346 Setting up Verlet run ... Unit style : metal Current step : 265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -8867.8635 -8867.8635 -9009.1285 -9009.1285 273.28686 273.28686 89802.394 89802.394 2406.9938 2406.9938 266000 -8871.6619 -8871.6619 -9011.3427 -9011.3427 270.22194 270.22194 89835.068 89835.068 -658.48355 -658.48355 Loop time of 51.5485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.319 hours/ns, 19.399 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 | 50.975 | 50.975 | 50.975 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44416 | 0.44416 | 0.44416 | 0.0 | 0.86 Other | | 0.02101 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581320 ave 581320 max 581320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581320 Ave neighs/atom = 145.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234957877628, Press = 3.68450422072635 Setting up Verlet run ... Unit style : metal Current step : 266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -8871.6619 -8871.6619 -9011.3427 -9011.3427 270.22194 270.22194 89835.068 89835.068 -658.48355 -658.48355 267000 -8866.9512 -8866.9512 -9008.1947 -9008.1947 273.24507 273.24507 89791.366 89791.366 -328.4733 -328.4733 Loop time of 52.4451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.568 hours/ns, 19.068 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 | 52.032 | 52.032 | 52.032 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08798 | 0.08798 | 0.08798 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26364 | 0.26364 | 0.26364 | 0.0 | 0.50 Other | | 0.06102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581146 ave 581146 max 581146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581146 Ave neighs/atom = 145.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234307776084, Press = 3.64026242987832 Setting up Verlet run ... Unit style : metal Current step : 267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -8866.9512 -8866.9512 -9008.1947 -9008.1947 273.24507 273.24507 89791.366 89791.366 -328.4733 -328.4733 268000 -8871.1068 -8871.1068 -9011.9239 -9011.9239 272.42019 272.42019 89787.353 89787.353 1054.543 1054.543 Loop time of 51.2112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.225 hours/ns, 19.527 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 | 50.799 | 50.799 | 50.799 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067446 | 0.067446 | 0.067446 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30404 | 0.30404 | 0.30404 | 0.0 | 0.59 Other | | 0.04099 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580916 ave 580916 max 580916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580916 Ave neighs/atom = 145.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.233540734138, Press = 3.47588077672303 Setting up Verlet run ... Unit style : metal Current step : 268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -8871.1068 -8871.1068 -9011.9239 -9011.9239 272.42019 272.42019 89787.353 89787.353 1054.543 1054.543 269000 -8868.6695 -8868.6695 -9008.3631 -9008.3631 270.24682 270.24682 89806.62 89806.62 340.75987 340.75987 Loop time of 51.5348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.315 hours/ns, 19.404 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 | 51.018 | 51.018 | 51.018 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069434 | 0.069434 | 0.069434 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3915 | 0.3915 | 0.3915 | 0.0 | 0.76 Other | | 0.0559 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7215 ave 7215 max 7215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581852 ave 581852 max 581852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581852 Ave neighs/atom = 145.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.232604419223, Press = 3.58952548403774 Setting up Verlet run ... Unit style : metal Current step : 269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -8868.6695 -8868.6695 -9008.3631 -9008.3631 270.24682 270.24682 89806.62 89806.62 340.75987 340.75987 270000 -8873.6071 -8873.6071 -9013.846 -9013.846 271.30167 271.30167 89829.871 89829.871 -1864.0434 -1864.0434 Loop time of 51.0519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.692 ns/day, 14.181 hours/ns, 19.588 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 | 50.52 | 50.52 | 50.52 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08745 | 0.08745 | 0.08745 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38356 | 0.38356 | 0.38356 | 0.0 | 0.75 Other | | 0.06071 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581536 ave 581536 max 581536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581536 Ave neighs/atom = 145.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.231966553081, Press = 3.62257985844377 Setting up Verlet run ... Unit style : metal Current step : 270000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -8873.6071 -8873.6071 -9013.846 -9013.846 271.30167 271.30167 89829.871 89829.871 -1864.0434 -1864.0434 271000 -8868.4825 -8868.4825 -9010.904 -9010.904 275.52415 275.52415 89759.009 89759.009 504.52007 504.52007 Loop time of 51.0171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.171 hours/ns, 19.601 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 | 50.401 | 50.401 | 50.401 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12789 | 0.12789 | 0.12789 | 0.0 | 0.25 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.44715 | 0.44715 | 0.44715 | 0.0 | 0.88 Other | | 0.04086 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581386 ave 581386 max 581386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581386 Ave neighs/atom = 145.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.228516114035, Press = 3.54870339678082 Setting up Verlet run ... Unit style : metal Current step : 271000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -8868.4825 -8868.4825 -9010.904 -9010.904 275.52415 275.52415 89759.009 89759.009 504.52007 504.52007 272000 -8870.7672 -8870.7672 -9009.268 -9009.268 267.93912 267.93912 89828.288 89828.288 -1474.0485 -1474.0485 Loop time of 50.6517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.070 hours/ns, 19.743 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.138 | 50.138 | 50.138 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087878 | 0.087878 | 0.087878 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40478 | 0.40478 | 0.40478 | 0.0 | 0.80 Other | | 0.02083 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581578 ave 581578 max 581578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581578 Ave neighs/atom = 145.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.226887928636, Press = 3.55123621556679 Setting up Verlet run ... Unit style : metal Current step : 272000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -8870.7672 -8870.7672 -9009.268 -9009.268 267.93912 267.93912 89828.288 89828.288 -1474.0485 -1474.0485 273000 -8865.8912 -8865.8912 -9008.4503 -9008.4503 275.79033 275.79033 89803.351 89803.351 -817.24803 -817.24803 Loop time of 52.2789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.522 hours/ns, 19.128 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 | 51.715 | 51.715 | 51.715 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10792 | 0.10792 | 0.10792 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41551 | 0.41551 | 0.41551 | 0.0 | 0.79 Other | | 0.04079 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581402 ave 581402 max 581402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581402 Ave neighs/atom = 145.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.226977113021, Press = 3.48939381628899 Setting up Verlet run ... Unit style : metal Current step : 273000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -8865.8912 -8865.8912 -9008.4503 -9008.4503 275.79033 275.79033 89803.351 89803.351 -817.24803 -817.24803 274000 -8869.102 -8869.102 -9010.6372 -9010.6372 273.80937 273.80937 89834.926 89834.926 -1062.1485 -1062.1485 Loop time of 50.219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.950 hours/ns, 19.913 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 | 49.707 | 49.707 | 49.707 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34321 | 0.34321 | 0.34321 | 0.0 | 0.68 Other | | 0.06095 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581414 ave 581414 max 581414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581414 Ave neighs/atom = 145.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234405026064, Press = 3.56521158625265 Setting up Verlet run ... Unit style : metal Current step : 274000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -8869.102 -8869.102 -9010.6372 -9010.6372 273.80937 273.80937 89834.926 89834.926 -1062.1485 -1062.1485 275000 -8867.223 -8867.223 -9007.0815 -9007.0815 270.56587 270.56587 89802.492 89802.492 559.35662 559.35662 Loop time of 52.28 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.522 hours/ns, 19.128 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 | 51.766 | 51.766 | 51.766 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099815 | 0.099815 | 0.099815 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33303 | 0.33303 | 0.33303 | 0.0 | 0.64 Other | | 0.08082 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581162 ave 581162 max 581162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581162 Ave neighs/atom = 145.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.233900330148, Press = 3.52438855332007 Setting up Verlet run ... Unit style : metal Current step : 275000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -8867.223 -8867.223 -9007.0815 -9007.0815 270.56587 270.56587 89802.492 89802.492 559.35662 559.35662 276000 -8873.5781 -8873.5781 -9012.1907 -9012.1907 268.15543 268.15543 89849.134 89849.134 1852.2081 1852.2081 Loop time of 50.2249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.951 hours/ns, 19.910 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.582 | 49.582 | 49.582 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11168 | 0.11168 | 0.11168 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49025 | 0.49025 | 0.49025 | 0.0 | 0.98 Other | | 0.04116 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581300 ave 581300 max 581300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581300 Ave neighs/atom = 145.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.23111908247, Press = 3.53747357083708 Setting up Verlet run ... Unit style : metal Current step : 276000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -8873.5781 -8873.5781 -9012.1907 -9012.1907 268.15543 268.15543 89849.134 89849.134 1852.2081 1852.2081 277000 -8867.4417 -8867.4417 -9010.8469 -9010.8469 277.4271 277.4271 89845.531 89845.531 -1787.5946 -1787.5946 Loop time of 52.5239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.590 hours/ns, 19.039 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 | 51.79 | 51.79 | 51.79 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10215 | 0.10215 | 0.10215 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.61097 | 0.61097 | 0.61097 | 0.0 | 1.16 Other | | 0.02106 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581080 ave 581080 max 581080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581080 Ave neighs/atom = 145.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.226081795146, Press = 3.53027436270654 Setting up Verlet run ... Unit style : metal Current step : 277000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -8867.4417 -8867.4417 -9010.8469 -9010.8469 277.4271 277.4271 89845.531 89845.531 -1787.5946 -1787.5946 278000 -8872.9881 -8872.9881 -9013.9216 -9013.9216 272.6454 272.6454 89798.219 89798.219 140.35315 140.35315 Loop time of 51.6715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.672 ns/day, 14.353 hours/ns, 19.353 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 | 51.167 | 51.167 | 51.167 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087848 | 0.087848 | 0.087848 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37546 | 0.37546 | 0.37546 | 0.0 | 0.73 Other | | 0.04116 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580980 ave 580980 max 580980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580980 Ave neighs/atom = 145.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223024127003, Press = 3.4503625947287 Setting up Verlet run ... Unit style : metal Current step : 278000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -8872.9881 -8872.9881 -9013.9216 -9013.9216 272.6454 272.6454 89798.219 89798.219 140.35315 140.35315 279000 -8868.8166 -8868.8166 -9010.6664 -9010.6664 274.4181 274.4181 89825.904 89825.904 -3320.4879 -3320.4879 Loop time of 51.2532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.237 hours/ns, 19.511 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.679 | 50.679 | 50.679 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12808 | 0.12808 | 0.12808 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42492 | 0.42492 | 0.42492 | 0.0 | 0.83 Other | | 0.02105 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581642 ave 581642 max 581642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581642 Ave neighs/atom = 145.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222587625842, Press = 3.41267972843868 Setting up Verlet run ... Unit style : metal Current step : 279000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -8868.8166 -8868.8166 -9010.6664 -9010.6664 274.4181 274.4181 89825.904 89825.904 -3320.4879 -3320.4879 280000 -8871.0887 -8871.0887 -9012.7991 -9012.7991 274.14848 274.14848 89768.808 89768.808 127.79785 127.79785 Loop time of 51.6802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.672 ns/day, 14.356 hours/ns, 19.350 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 | 51.148 | 51.148 | 51.148 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1084 | 0.1084 | 0.1084 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36289 | 0.36289 | 0.36289 | 0.0 | 0.70 Other | | 0.06111 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581306 ave 581306 max 581306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581306 Ave neighs/atom = 145.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222755108719, Press = 3.51068533923895 Setting up Verlet run ... Unit style : metal Current step : 280000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -8871.0887 -8871.0887 -9012.7991 -9012.7991 274.14848 274.14848 89768.808 89768.808 127.79785 127.79785 281000 -8866.3039 -8866.3039 -9009.95 -9009.95 277.89321 277.89321 89752.385 89752.385 749.95397 749.95397 Loop time of 52.271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.520 hours/ns, 19.131 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 | 51.74 | 51.74 | 51.74 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10807 | 0.10807 | 0.10807 | 0.0 | 0.21 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.38198 | 0.38198 | 0.38198 | 0.0 | 0.73 Other | | 0.04094 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581776 ave 581776 max 581776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581776 Ave neighs/atom = 145.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.225730196057, Press = 3.38070506558359 Setting up Verlet run ... Unit style : metal Current step : 281000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -8866.3039 -8866.3039 -9009.95 -9009.95 277.89321 277.89321 89752.385 89752.385 749.95397 749.95397 282000 -8870.4104 -8870.4104 -9010.3661 -9010.3661 270.75383 270.75383 89787.088 89787.088 1485.0401 1485.0401 Loop time of 50.9793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.161 hours/ns, 19.616 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.456 | 50.456 | 50.456 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35412 | 0.35412 | 0.35412 | 0.0 | 0.69 Other | | 0.06107 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581764 ave 581764 max 581764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581764 Ave neighs/atom = 145.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220707719022, Press = 3.46884969453536 Setting up Verlet run ... Unit style : metal Current step : 282000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -8870.4104 -8870.4104 -9010.3661 -9010.3661 270.75383 270.75383 89787.088 89787.088 1485.0401 1485.0401 283000 -8871.6587 -8871.6587 -9014.1789 -9014.1789 275.71494 275.71494 89839.99 89839.99 -1160.3523 -1160.3523 Loop time of 50.792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.109 hours/ns, 19.688 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.463 | 50.463 | 50.463 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063399 | 0.063399 | 0.063399 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24491 | 0.24491 | 0.24491 | 0.0 | 0.48 Other | | 0.02099 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581428 ave 581428 max 581428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581428 Ave neighs/atom = 145.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216931437083, Press = 3.4276074537703 Setting up Verlet run ... Unit style : metal Current step : 283000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -8871.6587 -8871.6587 -9014.1789 -9014.1789 275.71494 275.71494 89839.99 89839.99 -1160.3523 -1160.3523 284000 -8870.4647 -8870.4647 -9010.0669 -9010.0669 270.06992 270.06992 89828.895 89828.895 581.5595 581.5595 Loop time of 51.5245 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.312 hours/ns, 19.408 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.043 | 51.043 | 51.043 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087574 | 0.087574 | 0.087574 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37328 | 0.37328 | 0.37328 | 0.0 | 0.72 Other | | 0.02077 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581146 ave 581146 max 581146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581146 Ave neighs/atom = 145.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216556817272, Press = 3.32706358133875 Setting up Verlet run ... Unit style : metal Current step : 284000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -8870.4647 -8870.4647 -9010.0669 -9010.0669 270.06992 270.06992 89828.895 89828.895 581.5595 581.5595 285000 -8870.9 -8870.9 -9012.9061 -9012.9061 274.72034 274.72034 89836.283 89836.283 -163.29635 -163.29635 Loop time of 51.8605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.406 hours/ns, 19.283 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.309 | 51.309 | 51.309 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35284 | 0.35284 | 0.35284 | 0.0 | 0.68 Other | | 0.07077 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581202 ave 581202 max 581202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581202 Ave neighs/atom = 145.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209282636655, Press = 3.33379178916542 Setting up Verlet run ... Unit style : metal Current step : 285000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -8870.9 -8870.9 -9012.9061 -9012.9061 274.72034 274.72034 89836.283 89836.283 -163.29635 -163.29635 286000 -8871.6065 -8871.6065 -9012.1412 -9012.1412 271.87377 271.87377 89875.518 89875.518 -293.90632 -293.90632 Loop time of 51.8943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.415 hours/ns, 19.270 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 | 51.365 | 51.365 | 51.365 | 0.0 | 98.98 Neigh | 0.058367 | 0.058367 | 0.058367 | 0.0 | 0.11 Comm | 0.08763 | 0.08763 | 0.08763 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36275 | 0.36275 | 0.36275 | 0.0 | 0.70 Other | | 0.02056 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580804 ave 580804 max 580804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580804 Ave neighs/atom = 145.201 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.208883819803, Press = 3.44682375790341 Setting up Verlet run ... Unit style : metal Current step : 286000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -8871.6065 -8871.6065 -9012.1412 -9012.1412 271.87377 271.87377 89875.518 89875.518 -293.90632 -293.90632 287000 -8864.3923 -8864.3923 -9007.6905 -9007.6905 277.21996 277.21996 89845.607 89845.607 345.09041 345.09041 Loop time of 51.4736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.298 hours/ns, 19.427 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 | 50.896 | 50.896 | 50.896 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1683 | 0.1683 | 0.1683 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38901 | 0.38901 | 0.38901 | 0.0 | 0.76 Other | | 0.02074 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581156 ave 581156 max 581156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581156 Ave neighs/atom = 145.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211661371574, Press = 3.45125606810358 Setting up Verlet run ... Unit style : metal Current step : 287000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -8864.3923 -8864.3923 -9007.6905 -9007.6905 277.21996 277.21996 89845.607 89845.607 345.09041 345.09041 288000 -8871.9932 -8871.9932 -9011.3092 -9011.3092 269.5162 269.5162 89818.706 89818.706 181.12367 181.12367 Loop time of 49.236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.677 hours/ns, 20.310 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.71 | 48.71 | 48.71 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068051 | 0.068051 | 0.068051 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37715 | 0.37715 | 0.37715 | 0.0 | 0.77 Other | | 0.08123 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581098 ave 581098 max 581098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581098 Ave neighs/atom = 145.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21637243124, Press = 3.28715002275476 Setting up Verlet run ... Unit style : metal Current step : 288000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -8871.9932 -8871.9932 -9011.3092 -9011.3092 269.5162 269.5162 89818.706 89818.706 181.12367 181.12367 289000 -8869.7408 -8869.7408 -9011.2748 -9011.2748 273.80723 273.80723 89883.805 89883.805 -1292.8125 -1292.8125 Loop time of 46.9885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.839 ns/day, 13.052 hours/ns, 21.282 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.558 | 46.558 | 46.558 | 0.0 | 99.08 Neigh | 0.038421 | 0.038421 | 0.038421 | 0.0 | 0.08 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24313 | 0.24313 | 0.24313 | 0.0 | 0.52 Other | | 0.04081 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7213 ave 7213 max 7213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580616 ave 580616 max 580616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580616 Ave neighs/atom = 145.154 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.219065117406, Press = 3.39091543161703 Setting up Verlet run ... Unit style : metal Current step : 289000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -8869.7408 -8869.7408 -9011.2748 -9011.2748 273.80723 273.80723 89883.805 89883.805 -1292.8125 -1292.8125 290000 -8871.3969 -8871.3969 -9013.1856 -9013.1856 274.29979 274.29979 89886.006 89886.006 -3062.7615 -3062.7615 Loop time of 50.1832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.940 hours/ns, 19.927 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 | 49.616 | 49.616 | 49.616 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066809 | 0.066809 | 0.066809 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45975 | 0.45975 | 0.45975 | 0.0 | 0.92 Other | | 0.04091 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580734 ave 580734 max 580734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580734 Ave neighs/atom = 145.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215010107435, Press = 3.38213172259357 Setting up Verlet run ... Unit style : metal Current step : 290000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -8871.3969 -8871.3969 -9013.1856 -9013.1856 274.29979 274.29979 89886.006 89886.006 -3062.7615 -3062.7615 291000 -8875.4325 -8875.4325 -9013.6167 -9013.6167 267.32679 267.32679 89859.214 89859.214 1264.5132 1264.5132 Loop time of 47.9727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.326 hours/ns, 20.845 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.472 | 47.472 | 47.472 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12715 | 0.12715 | 0.12715 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35323 | 0.35323 | 0.35323 | 0.0 | 0.74 Other | | 0.02071 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580946 ave 580946 max 580946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580946 Ave neighs/atom = 145.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20919762102, Press = 3.38797805061509 Setting up Verlet run ... Unit style : metal Current step : 291000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -8875.4325 -8875.4325 -9013.6167 -9013.6167 267.32679 267.32679 89859.214 89859.214 1264.5132 1264.5132 292000 -8869.8178 -8869.8178 -9009.2191 -9009.2191 269.68126 269.68126 89858.209 89858.209 -771.82994 -771.82994 Loop time of 46.9658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.046 hours/ns, 21.292 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.467 | 46.467 | 46.467 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097945 | 0.097945 | 0.097945 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31939 | 0.31939 | 0.31939 | 0.0 | 0.68 Other | | 0.08109 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580984 ave 580984 max 580984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580984 Ave neighs/atom = 145.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208105516806, Press = 3.38422125031551 Setting up Verlet run ... Unit style : metal Current step : 292000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -8869.8178 -8869.8178 -9009.2191 -9009.2191 269.68126 269.68126 89858.209 89858.209 -771.82994 -771.82994 293000 -8869.8001 -8869.8001 -9011.1044 -9011.1044 273.36267 273.36267 89812.196 89812.196 2145.526 2145.526 Loop time of 47.1241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.833 ns/day, 13.090 hours/ns, 21.221 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 | 46.596 | 46.596 | 46.596 | 0.0 | 98.88 Neigh | 0.03501 | 0.03501 | 0.03501 | 0.0 | 0.07 Comm | 0.10823 | 0.10823 | 0.10823 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32449 | 0.32449 | 0.32449 | 0.0 | 0.69 Other | | 0.06059 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580936 ave 580936 max 580936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580936 Ave neighs/atom = 145.234 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.209998577152, Press = 3.33387838121272 Setting up Verlet run ... Unit style : metal Current step : 293000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -8869.8001 -8869.8001 -9011.1044 -9011.1044 273.36267 273.36267 89812.196 89812.196 2145.526 2145.526 294000 -8871.4602 -8871.4602 -9012.7269 -9012.7269 273.29014 273.29014 89788.115 89788.115 1888.3232 1888.3232 Loop time of 45.1868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.552 hours/ns, 22.130 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.633 | 44.633 | 44.633 | 0.0 | 98.78 Neigh | 0.038729 | 0.038729 | 0.038729 | 0.0 | 0.09 Comm | 0.088416 | 0.088416 | 0.088416 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38536 | 0.38536 | 0.38536 | 0.0 | 0.85 Other | | 0.04079 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581582 ave 581582 max 581582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581582 Ave neighs/atom = 145.395 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.216523841201, Press = 3.29733866384056 Setting up Verlet run ... Unit style : metal Current step : 294000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -8871.4602 -8871.4602 -9012.7269 -9012.7269 273.29014 273.29014 89788.115 89788.115 1888.3232 1888.3232 295000 -8870.4967 -8870.4967 -9012.9415 -9012.9415 275.56926 275.56926 89911.223 89911.223 -3176.3048 -3176.3048 Loop time of 47.8092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.807 ns/day, 13.280 hours/ns, 20.916 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.278 | 47.278 | 47.278 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047548 | 0.047548 | 0.047548 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42267 | 0.42267 | 0.42267 | 0.0 | 0.88 Other | | 0.06085 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581608 ave 581608 max 581608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581608 Ave neighs/atom = 145.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217260103108, Press = 3.33521299140046 Setting up Verlet run ... Unit style : metal Current step : 295000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -8870.4967 -8870.4967 -9012.9415 -9012.9415 275.56926 275.56926 89911.223 89911.223 -3176.3048 -3176.3048 296000 -8874.2184 -8874.2184 -9013.8901 -9013.8901 270.20434 270.20434 89892.375 89892.375 134.27218 134.27218 Loop time of 47.0358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.837 ns/day, 13.065 hours/ns, 21.260 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.554 | 46.554 | 46.554 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067744 | 0.067744 | 0.067744 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37332 | 0.37332 | 0.37332 | 0.0 | 0.79 Other | | 0.04096 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580676 ave 580676 max 580676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580676 Ave neighs/atom = 145.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221554333641, Press = 3.1990207516088 Setting up Verlet run ... Unit style : metal Current step : 296000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -8874.2184 -8874.2184 -9013.8901 -9013.8901 270.20434 270.20434 89892.375 89892.375 134.27218 134.27218 297000 -8867.6155 -8867.6155 -9010.8871 -9010.8871 277.16856 277.16856 89866.504 89866.504 1880.5883 1880.5883 Loop time of 49.6796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.800 hours/ns, 20.129 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.206 | 49.206 | 49.206 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087883 | 0.087883 | 0.087883 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34498 | 0.34498 | 0.34498 | 0.0 | 0.69 Other | | 0.04084 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580812 ave 580812 max 580812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580812 Ave neighs/atom = 145.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22547962677, Press = 3.39930972047563 Setting up Verlet run ... Unit style : metal Current step : 297000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -8867.6155 -8867.6155 -9010.8871 -9010.8871 277.16856 277.16856 89866.504 89866.504 1880.5883 1880.5883 298000 -8870.873 -8870.873 -9012.6322 -9012.6322 274.24275 274.24275 89876.993 89876.993 120.15449 120.15449 Loop time of 46.5471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.856 ns/day, 12.930 hours/ns, 21.484 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.138 | 46.138 | 46.138 | 0.0 | 99.12 Neigh | 0.0366 | 0.0366 | 0.0366 | 0.0 | 0.08 Comm | 0.10818 | 0.10818 | 0.10818 | 0.0 | 0.23 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.24406 | 0.24406 | 0.24406 | 0.0 | 0.52 Other | | 0.02065 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581240 ave 581240 max 581240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581240 Ave neighs/atom = 145.31 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.225252697084, Press = 3.27404303045873 Setting up Verlet run ... Unit style : metal Current step : 298000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -8870.873 -8870.873 -9012.6322 -9012.6322 274.24275 274.24275 89876.993 89876.993 120.15449 120.15449 299000 -8871.1126 -8871.1126 -9010.9485 -9010.9485 270.52209 270.52209 89908.853 89908.853 -485.42709 -485.42709 Loop time of 44.6941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.933 ns/day, 12.415 hours/ns, 22.374 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.215 | 44.215 | 44.215 | 0.0 | 98.93 Neigh | 0.037987 | 0.037987 | 0.037987 | 0.0 | 0.08 Comm | 0.076521 | 0.076521 | 0.076521 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26339 | 0.26339 | 0.26339 | 0.0 | 0.59 Other | | 0.1008 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580926 ave 580926 max 580926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580926 Ave neighs/atom = 145.232 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.232040564361, Press = 3.27148879441766 Setting up Verlet run ... Unit style : metal Current step : 299000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -8871.1126 -8871.1126 -9010.9485 -9010.9485 270.52209 270.52209 89908.853 89908.853 -485.42709 -485.42709 300000 -8874.1244 -8874.1244 -9016.4816 -9016.4816 275.39965 275.39965 89900.668 89900.668 -20.675937 -20.675937 Loop time of 41.7256 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.590 hours/ns, 23.966 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.233 | 41.233 | 41.233 | 0.0 | 98.82 Neigh | 0.038841 | 0.038841 | 0.038841 | 0.0 | 0.09 Comm | 0.067258 | 0.067258 | 0.067258 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32594 | 0.32594 | 0.32594 | 0.0 | 0.78 Other | | 0.06066 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580110 ave 580110 max 580110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580110 Ave neighs/atom = 145.028 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.233240607721, Press = 3.19852777854762 Setting up Verlet run ... Unit style : metal Current step : 300000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -8874.1244 -8874.1244 -9016.4816 -9016.4816 275.39965 275.39965 89900.668 89900.668 -20.675937 -20.675937 301000 -8877.2433 -8877.2433 -9018.6225 -9018.6225 273.50764 273.50764 89894.889 89894.889 1686.9685 1686.9685 Loop time of 41.0637 on 1 procs for 1000 steps with 4000 atoms Performance: 2.104 ns/day, 11.407 hours/ns, 24.352 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.442 | 40.442 | 40.442 | 0.0 | 98.49 Neigh | 0.038562 | 0.038562 | 0.038562 | 0.0 | 0.09 Comm | 0.068159 | 0.068159 | 0.068159 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45409 | 0.45409 | 0.45409 | 0.0 | 1.11 Other | | 0.061 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580482 ave 580482 max 580482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580482 Ave neighs/atom = 145.12 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.236877290357, Press = 3.26766151770939 Setting up Verlet run ... Unit style : metal Current step : 301000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -8877.2433 -8877.2433 -9018.6225 -9018.6225 273.50764 273.50764 89894.889 89894.889 1686.9685 1686.9685 302000 -8875.6257 -8875.6257 -9015.4063 -9015.4063 270.41507 270.41507 89972.973 89972.973 2299.9076 2299.9076 Loop time of 42.2424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.734 hours/ns, 23.673 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.873 | 41.873 | 41.873 | 0.0 | 99.13 Neigh | 0.037194 | 0.037194 | 0.037194 | 0.0 | 0.09 Comm | 0.067763 | 0.067763 | 0.067763 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20343 | 0.20343 | 0.20343 | 0.0 | 0.48 Other | | 0.06094 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580686 ave 580686 max 580686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580686 Ave neighs/atom = 145.172 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.233947184787, Press = 3.21655514652001 Setting up Verlet run ... Unit style : metal Current step : 302000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -8875.6257 -8875.6257 -9015.4063 -9015.4063 270.41507 270.41507 89972.973 89972.973 2299.9076 2299.9076 303000 -8877.4357 -8877.4357 -9016.8656 -9016.8656 269.73666 269.73666 89833.29 89833.29 2109.9431 2109.9431 Loop time of 44.1009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.959 ns/day, 12.250 hours/ns, 22.675 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.55 | 43.55 | 43.55 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16742 | 0.16742 | 0.16742 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36255 | 0.36255 | 0.36255 | 0.0 | 0.82 Other | | 0.02062 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580336 ave 580336 max 580336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580336 Ave neighs/atom = 145.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.227255677731, Press = 3.28361634148788 Setting up Verlet run ... Unit style : metal Current step : 303000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -8877.4357 -8877.4357 -9016.8656 -9016.8656 269.73666 269.73666 89833.29 89833.29 2109.9431 2109.9431 304000 -8874.5952 -8874.5952 -9014.9621 -9014.9621 271.54942 271.54942 89900.198 89900.198 -1818.8957 -1818.8957 Loop time of 41.4493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.084 ns/day, 11.514 hours/ns, 24.126 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.991 | 40.991 | 40.991 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12791 | 0.12791 | 0.12791 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31011 | 0.31011 | 0.31011 | 0.0 | 0.75 Other | | 0.02074 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581358 ave 581358 max 581358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581358 Ave neighs/atom = 145.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223934418199, Press = 3.10595204837752 Setting up Verlet run ... Unit style : metal Current step : 304000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -8874.5952 -8874.5952 -9014.9621 -9014.9621 271.54942 271.54942 89900.198 89900.198 -1818.8957 -1818.8957 305000 -8876.7894 -8876.7894 -9018.5753 -9018.5753 274.29428 274.29428 89901.538 89901.538 633.07661 633.07661 Loop time of 40.6312 on 1 procs for 1000 steps with 4000 atoms Performance: 2.126 ns/day, 11.286 hours/ns, 24.612 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.199 | 40.199 | 40.199 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28375 | 0.28375 | 0.28375 | 0.0 | 0.70 Other | | 0.0208 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580672 ave 580672 max 580672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580672 Ave neighs/atom = 145.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219961324574, Press = 3.23121524622417 Setting up Verlet run ... Unit style : metal Current step : 305000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -8876.7894 -8876.7894 -9018.5753 -9018.5753 274.29428 274.29428 89901.538 89901.538 633.07661 633.07661 306000 -8875.4477 -8875.4477 -9016.0138 -9016.0138 271.93466 271.93466 89908.61 89908.61 -441.15099 -441.15099 Loop time of 37.2302 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.342 hours/ns, 26.860 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.791 | 36.791 | 36.791 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087281 | 0.087281 | 0.087281 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33114 | 0.33114 | 0.33114 | 0.0 | 0.89 Other | | 0.02103 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580620 ave 580620 max 580620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580620 Ave neighs/atom = 145.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219773780592, Press = 3.10663550220279 Setting up Verlet run ... Unit style : metal Current step : 306000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -8875.4477 -8875.4477 -9016.0138 -9016.0138 271.93466 271.93466 89908.61 89908.61 -441.15099 -441.15099 307000 -8875.0922 -8875.0922 -9017.0666 -9017.0666 274.65895 274.65895 89970.897 89970.897 -355.80259 -355.80259 Loop time of 41.3284 on 1 procs for 1000 steps with 4000 atoms Performance: 2.091 ns/day, 11.480 hours/ns, 24.196 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.899 | 40.899 | 40.899 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06753 | 0.06753 | 0.06753 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3017 | 0.3017 | 0.3017 | 0.0 | 0.73 Other | | 0.06052 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580816 ave 580816 max 580816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580816 Ave neighs/atom = 145.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223156747819, Press = 3.24443151437848 Setting up Verlet run ... Unit style : metal Current step : 307000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -8875.0922 -8875.0922 -9017.0666 -9017.0666 274.65895 274.65895 89970.897 89970.897 -355.80259 -355.80259 308000 -8880.0409 -8880.0409 -9019.8788 -9019.8788 270.52604 270.52604 90002.031 90002.031 -589.51177 -589.51177 Loop time of 36.7203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.353 ns/day, 10.200 hours/ns, 27.233 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.29 | 36.29 | 36.29 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067539 | 0.067539 | 0.067539 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32183 | 0.32183 | 0.32183 | 0.0 | 0.88 Other | | 0.04075 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580406 ave 580406 max 580406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580406 Ave neighs/atom = 145.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223629540238, Press = 3.1105233105912 Setting up Verlet run ... Unit style : metal Current step : 308000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -8880.0409 -8880.0409 -9019.8788 -9019.8788 270.52604 270.52604 90002.031 90002.031 -589.51177 -589.51177 309000 -8876.2978 -8876.2978 -9016.8026 -9016.8026 271.81613 271.81613 90017.951 90017.951 -3210.1651 -3210.1651 Loop time of 44.1171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.255 hours/ns, 22.667 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.644 | 43.644 | 43.644 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048044 | 0.048044 | 0.048044 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36429 | 0.36429 | 0.36429 | 0.0 | 0.83 Other | | 0.0612 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580330 ave 580330 max 580330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580330 Ave neighs/atom = 145.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.225571683253, Press = 3.20504506499519 Setting up Verlet run ... Unit style : metal Current step : 309000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -8876.2978 -8876.2978 -9016.8026 -9016.8026 271.81613 271.81613 90017.951 90017.951 -3210.1651 -3210.1651 310000 -8871.9336 -8871.9336 -9012.3658 -9012.3658 271.67567 271.67567 90046.545 90046.545 385.08673 385.08673 Loop time of 40.2249 on 1 procs for 1000 steps with 4000 atoms Performance: 2.148 ns/day, 11.174 hours/ns, 24.860 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.753 | 39.753 | 39.753 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12767 | 0.12767 | 0.12767 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30324 | 0.30324 | 0.30324 | 0.0 | 0.75 Other | | 0.04083 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579874 ave 579874 max 579874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579874 Ave neighs/atom = 144.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.226013771173, Press = 3.26797563746704 Setting up Verlet run ... Unit style : metal Current step : 310000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -8871.9336 -8871.9336 -9012.3658 -9012.3658 271.67567 271.67567 90046.545 90046.545 385.08673 385.08673 311000 -8878.4348 -8878.4348 -9018.3849 -9018.3849 270.74306 270.74306 90029.633 90029.633 437.54836 437.54836 Loop time of 40.6456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.126 ns/day, 11.290 hours/ns, 24.603 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.215 | 40.215 | 40.215 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067263 | 0.067263 | 0.067263 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32301 | 0.32301 | 0.32301 | 0.0 | 0.79 Other | | 0.0407 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580030 ave 580030 max 580030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580030 Ave neighs/atom = 145.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.230359798625, Press = 3.1420584772257 Setting up Verlet run ... Unit style : metal Current step : 311000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -8878.4348 -8878.4348 -9018.3849 -9018.3849 270.74306 270.74306 90029.633 90029.633 437.54836 437.54836 312000 -8880.4459 -8880.4459 -9020.7335 -9020.7335 271.39589 271.39589 90045.586 90045.586 700.65623 700.65623 Loop time of 40.2266 on 1 procs for 1000 steps with 4000 atoms Performance: 2.148 ns/day, 11.174 hours/ns, 24.859 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.837 | 39.837 | 39.837 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087711 | 0.087711 | 0.087711 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28158 | 0.28158 | 0.28158 | 0.0 | 0.70 Other | | 0.02073 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579936 ave 579936 max 579936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579936 Ave neighs/atom = 144.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.230190041661, Press = 3.21283158196136 Setting up Verlet run ... Unit style : metal Current step : 312000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -8880.4459 -8880.4459 -9020.7335 -9020.7335 271.39589 271.39589 90045.586 90045.586 700.65623 700.65623 313000 -8883.4904 -8883.4904 -9023.3434 -9023.3434 270.55513 270.55513 90055.284 90055.284 -39.653963 -39.653963 Loop time of 35.6217 on 1 procs for 1000 steps with 4000 atoms Performance: 2.425 ns/day, 9.895 hours/ns, 28.073 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.249 | 35.249 | 35.249 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067788 | 0.067788 | 0.067788 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28364 | 0.28364 | 0.28364 | 0.0 | 0.80 Other | | 0.02079 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579918 ave 579918 max 579918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579918 Ave neighs/atom = 144.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220606998441, Press = 3.04825203930997 Setting up Verlet run ... Unit style : metal Current step : 313000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -8883.4904 -8883.4904 -9023.3434 -9023.3434 270.55513 270.55513 90055.284 90055.284 -39.653963 -39.653963 314000 -8880.6334 -8880.6334 -9021.9017 -9021.9017 273.29306 273.29306 90071.441 90071.441 2080.2097 2080.2097 Loop time of 35.458 on 1 procs for 1000 steps with 4000 atoms Performance: 2.437 ns/day, 9.849 hours/ns, 28.202 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.107 | 35.107 | 35.107 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067901 | 0.067901 | 0.067901 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24279 | 0.24279 | 0.24279 | 0.0 | 0.68 Other | | 0.04076 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579850 ave 579850 max 579850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579850 Ave neighs/atom = 144.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222076940332, Press = 3.14726592841256 Setting up Verlet run ... Unit style : metal Current step : 314000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -8880.6334 -8880.6334 -9021.9017 -9021.9017 273.29306 273.29306 90071.441 90071.441 2080.2097 2080.2097 315000 -8881.9044 -8881.9044 -9022.7267 -9022.7267 272.43043 272.43043 90093.732 90093.732 553.27481 553.27481 Loop time of 36.3907 on 1 procs for 1000 steps with 4000 atoms Performance: 2.374 ns/day, 10.109 hours/ns, 27.480 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.96 | 35.96 | 35.96 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067721 | 0.067721 | 0.067721 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34198 | 0.34198 | 0.34198 | 0.0 | 0.94 Other | | 0.02097 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579978 ave 579978 max 579978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579978 Ave neighs/atom = 144.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.224316324713, Press = 3.13845265869258 Setting up Verlet run ... Unit style : metal Current step : 315000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -8881.9044 -8881.9044 -9022.7267 -9022.7267 272.43043 272.43043 90093.732 90093.732 553.27481 553.27481 316000 -8878.967 -8878.967 -9022.9217 -9022.9217 278.4901 278.4901 90162.492 90162.492 -227.51956 -227.51956 Loop time of 34.2307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.524 ns/day, 9.509 hours/ns, 29.214 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.982 | 33.982 | 33.982 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047649 | 0.047649 | 0.047649 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18068 | 0.18068 | 0.18068 | 0.0 | 0.53 Other | | 0.02066 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579750 ave 579750 max 579750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579750 Ave neighs/atom = 144.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223776035914, Press = 3.0139331908027 Setting up Verlet run ... Unit style : metal Current step : 316000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -8878.967 -8878.967 -9022.9217 -9022.9217 278.4901 278.4901 90162.492 90162.492 -227.51956 -227.51956 317000 -8881.9088 -8881.9088 -9021.2465 -9021.2465 269.55839 269.55839 90152.611 90152.611 -731.55901 -731.55901 Loop time of 36.6169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.171 hours/ns, 27.310 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.214 | 36.214 | 36.214 | 0.0 | 98.90 Neigh | 0.018847 | 0.018847 | 0.018847 | 0.0 | 0.05 Comm | 0.069972 | 0.069972 | 0.069972 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25358 | 0.25358 | 0.25358 | 0.0 | 0.69 Other | | 0.06083 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579132 ave 579132 max 579132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579132 Ave neighs/atom = 144.783 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.218090526451, Press = 3.09369007059753 Setting up Verlet run ... Unit style : metal Current step : 317000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -8881.9088 -8881.9088 -9021.2465 -9021.2465 269.55839 269.55839 90152.611 90152.611 -731.55901 -731.55901 318000 -8879.8619 -8879.8619 -9020.6231 -9020.6231 272.3122 272.3122 90116.034 90116.034 2348.197 2348.197 Loop time of 32.2875 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.969 hours/ns, 30.972 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.895 | 31.895 | 31.895 | 0.0 | 98.78 Neigh | 0.018751 | 0.018751 | 0.018751 | 0.0 | 0.06 Comm | 0.088249 | 0.088249 | 0.088249 | 0.0 | 0.27 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.24401 | 0.24401 | 0.24401 | 0.0 | 0.76 Other | | 0.0413 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579654 ave 579654 max 579654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579654 Ave neighs/atom = 144.913 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.214269901521, Press = 3.08220437729469 Setting up Verlet run ... Unit style : metal Current step : 318000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 318000 -8879.8619 -8879.8619 -9020.6231 -9020.6231 272.3122 272.3122 90116.034 90116.034 2348.197 2348.197 319000 -8881.9196 -8881.9196 -9023.8313 -9023.8313 274.53775 274.53775 90036.368 90036.368 3330.3076 3330.3076 Loop time of 31.8887 on 1 procs for 1000 steps with 4000 atoms Performance: 2.709 ns/day, 8.858 hours/ns, 31.359 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.555 | 31.555 | 31.555 | 0.0 | 98.95 Neigh | 0.018765 | 0.018765 | 0.018765 | 0.0 | 0.06 Comm | 0.09134 | 0.09134 | 0.09134 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20312 | 0.20312 | 0.20312 | 0.0 | 0.64 Other | | 0.0206 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580052 ave 580052 max 580052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580052 Ave neighs/atom = 145.013 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.209975128284, Press = 3.07011904223837 Setting up Verlet run ... Unit style : metal Current step : 319000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 319000 -8881.9196 -8881.9196 -9023.8313 -9023.8313 274.53775 274.53775 90036.368 90036.368 3330.3076 3330.3076 320000 -8883.5972 -8883.5972 -9026.1185 -9026.1185 275.71716 275.71716 90143.279 90143.279 -857.07114 -857.07114 Loop time of 34.7449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.651 hours/ns, 28.781 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.362 | 34.362 | 34.362 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047915 | 0.047915 | 0.047915 | 0.0 | 0.14 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.29402 | 0.29402 | 0.29402 | 0.0 | 0.85 Other | | 0.04143 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580212 ave 580212 max 580212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580212 Ave neighs/atom = 145.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210532774931, Press = 2.99448575924115 Setting up Verlet run ... Unit style : metal Current step : 320000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 320000 -8883.5972 -8883.5972 -9026.1185 -9026.1185 275.71716 275.71716 90143.279 90143.279 -857.07114 -857.07114 321000 -8880.3291 -8880.3291 -9022.6128 -9022.6128 275.25742 275.25742 90111.599 90111.599 -636.76094 -636.76094 Loop time of 31.7815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.719 ns/day, 8.828 hours/ns, 31.465 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.369 | 31.369 | 31.369 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14842 | 0.14842 | 0.14842 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20292 | 0.20292 | 0.20292 | 0.0 | 0.64 Other | | 0.06087 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579300 ave 579300 max 579300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579300 Ave neighs/atom = 144.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210275663636, Press = 2.94668101370151 Setting up Verlet run ... Unit style : metal Current step : 321000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 321000 -8880.3291 -8880.3291 -9022.6128 -9022.6128 275.25742 275.25742 90111.599 90111.599 -636.76094 -636.76094 322000 -8882.3786 -8882.3786 -9021.9366 -9021.9366 269.98431 269.98431 90054.657 90054.657 3586.8958 3586.8958 Loop time of 36.097 on 1 procs for 1000 steps with 4000 atoms Performance: 2.394 ns/day, 10.027 hours/ns, 27.703 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.745 | 35.745 | 35.745 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067748 | 0.067748 | 0.067748 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22283 | 0.22283 | 0.22283 | 0.0 | 0.62 Other | | 0.06096 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579534 ave 579534 max 579534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579534 Ave neighs/atom = 144.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213425889307, Press = 2.9828901723593 Setting up Verlet run ... Unit style : metal Current step : 322000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 322000 -8882.3786 -8882.3786 -9021.9366 -9021.9366 269.98431 269.98431 90054.657 90054.657 3586.8958 3586.8958 323000 -8878.552 -8878.552 -9020.4397 -9020.4397 274.49138 274.49138 90128.351 90128.351 9.3215667 9.3215667 Loop time of 31.923 on 1 procs for 1000 steps with 4000 atoms Performance: 2.707 ns/day, 8.868 hours/ns, 31.325 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.632 | 31.632 | 31.632 | 0.0 | 99.09 Neigh | 0.018668 | 0.018668 | 0.018668 | 0.0 | 0.06 Comm | 0.048202 | 0.048202 | 0.048202 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20401 | 0.20401 | 0.20401 | 0.0 | 0.64 Other | | 0.02058 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579342 ave 579342 max 579342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579342 Ave neighs/atom = 144.835 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.215075856433, Press = 2.97517666455106 Setting up Verlet run ... Unit style : metal Current step : 323000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 323000 -8878.552 -8878.552 -9020.4397 -9020.4397 274.49138 274.49138 90128.351 90128.351 9.3215667 9.3215667 324000 -8884.2042 -8884.2042 -9024.2928 -9024.2928 271.01079 271.01079 90147.946 90147.946 -3107.8201 -3107.8201 Loop time of 33.598 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.333 hours/ns, 29.764 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.25 | 33.25 | 33.25 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062503 | 0.062503 | 0.062503 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26481 | 0.26481 | 0.26481 | 0.0 | 0.79 Other | | 0.0208 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579350 ave 579350 max 579350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579350 Ave neighs/atom = 144.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215748975034, Press = 2.9656615603669 Setting up Verlet run ... Unit style : metal Current step : 324000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 324000 -8884.2042 -8884.2042 -9024.2928 -9024.2928 271.01079 271.01079 90147.946 90147.946 -3107.8201 -3107.8201 325000 -8879.6458 -8879.6458 -9023.1215 -9023.1215 277.56333 277.56333 90116.908 90116.908 1548.3172 1548.3172 Loop time of 34.8016 on 1 procs for 1000 steps with 4000 atoms Performance: 2.483 ns/day, 9.667 hours/ns, 28.734 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.39 | 34.39 | 34.39 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087748 | 0.087748 | 0.087748 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28301 | 0.28301 | 0.28301 | 0.0 | 0.81 Other | | 0.04087 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579008 ave 579008 max 579008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579008 Ave neighs/atom = 144.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216192465382, Press = 2.94857543606882 Setting up Verlet run ... Unit style : metal Current step : 325000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 325000 -8879.6458 -8879.6458 -9023.1215 -9023.1215 277.56333 277.56333 90116.908 90116.908 1548.3172 1548.3172 326000 -8884.3092 -8884.3092 -9025.9202 -9025.9202 273.95612 273.95612 90133.047 90133.047 1319.426 1319.426 Loop time of 31.3878 on 1 procs for 1000 steps with 4000 atoms Performance: 2.753 ns/day, 8.719 hours/ns, 31.860 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.056 | 31.056 | 31.056 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067986 | 0.067986 | 0.067986 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24276 | 0.24276 | 0.24276 | 0.0 | 0.77 Other | | 0.02067 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579552 ave 579552 max 579552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579552 Ave neighs/atom = 144.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217070695636, Press = 2.9462347332732 Setting up Verlet run ... Unit style : metal Current step : 326000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 326000 -8884.3092 -8884.3092 -9025.9202 -9025.9202 273.95612 273.95612 90133.047 90133.047 1319.426 1319.426 327000 -8879.6195 -8879.6195 -9021.1226 -9021.1226 273.74728 273.74728 90123.089 90123.089 1186.3583 1186.3583 Loop time of 34.349 on 1 procs for 1000 steps with 4000 atoms Performance: 2.515 ns/day, 9.541 hours/ns, 29.113 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.859 | 33.859 | 33.859 | 0.0 | 98.57 Neigh | 0.017071 | 0.017071 | 0.017071 | 0.0 | 0.05 Comm | 0.088413 | 0.088413 | 0.088413 | 0.0 | 0.26 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.34363 | 0.34363 | 0.34363 | 0.0 | 1.00 Other | | 0.04086 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578904 ave 578904 max 578904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578904 Ave neighs/atom = 144.726 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.221840239525, Press = 3.01545511456968 Setting up Verlet run ... Unit style : metal Current step : 327000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 327000 -8879.6195 -8879.6195 -9021.1226 -9021.1226 273.74728 273.74728 90123.089 90123.089 1186.3583 1186.3583 328000 -8884.6475 -8884.6475 -9024.7085 -9024.7085 270.95752 270.95752 90196.405 90196.405 1165.9119 1165.9119 Loop time of 35.3657 on 1 procs for 1000 steps with 4000 atoms Performance: 2.443 ns/day, 9.824 hours/ns, 28.276 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.874 | 34.874 | 34.874 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087577 | 0.087577 | 0.087577 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36333 | 0.36333 | 0.36333 | 0.0 | 1.03 Other | | 0.04072 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579566 ave 579566 max 579566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579566 Ave neighs/atom = 144.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.225949928032, Press = 2.88484776666885 Setting up Verlet run ... Unit style : metal Current step : 328000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 328000 -8884.6475 -8884.6475 -9024.7085 -9024.7085 270.95752 270.95752 90196.405 90196.405 1165.9119 1165.9119 329000 -8882.2118 -8882.2118 -9022.6537 -9022.6537 271.69439 271.69439 90270.622 90270.622 -2347.6767 -2347.6767 Loop time of 32.4663 on 1 procs for 1000 steps with 4000 atoms Performance: 2.661 ns/day, 9.018 hours/ns, 30.801 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.195 | 32.195 | 32.195 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067946 | 0.067946 | 0.067946 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18299 | 0.18299 | 0.18299 | 0.0 | 0.56 Other | | 0.02082 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579204 ave 579204 max 579204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579204 Ave neighs/atom = 144.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.228894868967, Press = 2.94986390473922 Setting up Verlet run ... Unit style : metal Current step : 329000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 329000 -8882.2118 -8882.2118 -9022.6537 -9022.6537 271.69439 271.69439 90270.622 90270.622 -2347.6767 -2347.6767 330000 -8888.4678 -8888.4678 -9028.8232 -9028.8232 271.52705 271.52705 90165.921 90165.921 763.58315 763.58315 Loop time of 34.7388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.650 hours/ns, 28.786 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.379 | 34.379 | 34.379 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077636 | 0.077636 | 0.077636 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2615 | 0.2615 | 0.2615 | 0.0 | 0.75 Other | | 0.02071 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578380 ave 578380 max 578380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578380 Ave neighs/atom = 144.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.226720243461, Press = 2.92352408384714 Setting up Verlet run ... Unit style : metal Current step : 330000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 330000 -8888.4678 -8888.4678 -9028.8232 -9028.8232 271.52705 271.52705 90165.921 90165.921 763.58315 763.58315 331000 -8883.0022 -8883.0022 -9024.9493 -9024.9493 274.60619 274.60619 90246.23 90246.23 -2133.7144 -2133.7144 Loop time of 33.2739 on 1 procs for 1000 steps with 4000 atoms Performance: 2.597 ns/day, 9.243 hours/ns, 30.054 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.922 | 32.922 | 32.922 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067917 | 0.067917 | 0.067917 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26344 | 0.26344 | 0.26344 | 0.0 | 0.79 Other | | 0.02091 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579294 ave 579294 max 579294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579294 Ave neighs/atom = 144.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222062688577, Press = 2.95947000571579 Setting up Verlet run ... Unit style : metal Current step : 331000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 331000 -8883.0022 -8883.0022 -9024.9493 -9024.9493 274.60619 274.60619 90246.23 90246.23 -2133.7144 -2133.7144 332000 -8890.6924 -8890.6924 -9028.4364 -9028.4364 266.47515 266.47515 90246.489 90246.489 -4186.5519 -4186.5519 Loop time of 31.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.781 ns/day, 8.629 hours/ns, 32.193 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.771 | 30.771 | 30.771 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047987 | 0.047987 | 0.047987 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22352 | 0.22352 | 0.22352 | 0.0 | 0.72 Other | | 0.02079 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578660 ave 578660 max 578660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578660 Ave neighs/atom = 144.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218822269616, Press = 2.84045874899099 Setting up Verlet run ... Unit style : metal Current step : 332000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 332000 -8890.6924 -8890.6924 -9028.4364 -9028.4364 266.47515 266.47515 90246.489 90246.489 -4186.5519 -4186.5519 333000 -8884.5032 -8884.5032 -9025.3801 -9025.3801 272.53596 272.53596 90270.316 90270.316 -968.07979 -968.07979 Loop time of 29.5766 on 1 procs for 1000 steps with 4000 atoms Performance: 2.921 ns/day, 8.216 hours/ns, 33.810 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.285 | 29.285 | 29.285 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047974 | 0.047974 | 0.047974 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22233 | 0.22233 | 0.22233 | 0.0 | 0.75 Other | | 0.02087 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578648 ave 578648 max 578648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578648 Ave neighs/atom = 144.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215799204152, Press = 2.9182534376909 Setting up Verlet run ... Unit style : metal Current step : 333000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 333000 -8884.5032 -8884.5032 -9025.3801 -9025.3801 272.53596 272.53596 90270.316 90270.316 -968.07979 -968.07979 334000 -8886.196 -8886.196 -9027.0995 -9027.0995 272.58738 272.58738 90302.631 90302.631 -532.69378 -532.69378 Loop time of 32.666 on 1 procs for 1000 steps with 4000 atoms Performance: 2.645 ns/day, 9.074 hours/ns, 30.613 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.294 | 32.294 | 32.294 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22304 | 0.22304 | 0.22304 | 0.0 | 0.68 Other | | 0.021 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578342 ave 578342 max 578342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578342 Ave neighs/atom = 144.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219684678088, Press = 2.87062616019277 Setting up Verlet run ... Unit style : metal Current step : 334000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 334000 -8886.196 -8886.196 -9027.0995 -9027.0995 272.58738 272.58738 90302.631 90302.631 -532.69378 -532.69378 335000 -8887.9537 -8887.9537 -9031.1034 -9031.1034 276.93286 276.93286 90223.241 90223.241 1436.5811 1436.5811 Loop time of 32.7783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.636 ns/day, 9.105 hours/ns, 30.508 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.497 | 32.497 | 32.497 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087897 | 0.087897 | 0.087897 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17276 | 0.17276 | 0.17276 | 0.0 | 0.53 Other | | 0.02061 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578278 ave 578278 max 578278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578278 Ave neighs/atom = 144.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214618399538, Press = 2.87822665854851 Setting up Verlet run ... Unit style : metal Current step : 335000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 335000 -8887.9537 -8887.9537 -9031.1034 -9031.1034 276.93286 276.93286 90223.241 90223.241 1436.5811 1436.5811 336000 -8891.0671 -8891.0671 -9030.2306 -9030.2306 269.22133 269.22133 90324.39 90324.39 2087.787 2087.787 Loop time of 34.4053 on 1 procs for 1000 steps with 4000 atoms Performance: 2.511 ns/day, 9.557 hours/ns, 29.065 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.009 | 34.009 | 34.009 | 0.0 | 98.85 Neigh | 0.014247 | 0.014247 | 0.014247 | 0.0 | 0.04 Comm | 0.08834 | 0.08834 | 0.08834 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25326 | 0.25326 | 0.25326 | 0.0 | 0.74 Other | | 0.04066 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578808 ave 578808 max 578808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578808 Ave neighs/atom = 144.702 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.212393017947, Press = 2.84337348763452 Setting up Verlet run ... Unit style : metal Current step : 336000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 336000 -8891.0671 -8891.0671 -9030.2306 -9030.2306 269.22133 269.22133 90324.39 90324.39 2087.787 2087.787 337000 -8884.9544 -8884.9544 -9030.1498 -9030.1498 280.8903 280.8903 90312.949 90312.949 574.64755 574.64755 Loop time of 29.7577 on 1 procs for 1000 steps with 4000 atoms Performance: 2.903 ns/day, 8.266 hours/ns, 33.605 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.446 | 29.446 | 29.446 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06804 | 0.06804 | 0.06804 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22281 | 0.22281 | 0.22281 | 0.0 | 0.75 Other | | 0.02065 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578130 ave 578130 max 578130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578130 Ave neighs/atom = 144.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210757859901, Press = 2.93394877455671 Setting up Verlet run ... Unit style : metal Current step : 337000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 337000 -8884.9544 -8884.9544 -9030.1498 -9030.1498 280.8903 280.8903 90312.949 90312.949 574.64755 574.64755 338000 -8889.9312 -8889.9312 -9029.9715 -9029.9715 270.9175 270.9175 90218.034 90218.034 2552.7866 2552.7866 Loop time of 32.3234 on 1 procs for 1000 steps with 4000 atoms Performance: 2.673 ns/day, 8.979 hours/ns, 30.937 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.95 | 31.95 | 31.95 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048154 | 0.048154 | 0.048154 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30409 | 0.30409 | 0.30409 | 0.0 | 0.94 Other | | 0.02083 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578100 ave 578100 max 578100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578100 Ave neighs/atom = 144.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212194044882, Press = 2.90201044132431 Setting up Verlet run ... Unit style : metal Current step : 338000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 338000 -8889.9312 -8889.9312 -9029.9715 -9029.9715 270.9175 270.9175 90218.034 90218.034 2552.7866 2552.7866 339000 -8878.8311 -8878.8311 -9023.205 -9023.205 279.30126 279.30126 90261.255 90261.255 741.52073 741.52073 Loop time of 32.29 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.969 hours/ns, 30.969 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.958 | 31.958 | 31.958 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048111 | 0.048111 | 0.048111 | 0.0 | 0.15 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.24275 | 0.24275 | 0.24275 | 0.0 | 0.75 Other | | 0.04083 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578714 ave 578714 max 578714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578714 Ave neighs/atom = 144.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21610384738, Press = 2.81095046278671 Setting up Verlet run ... Unit style : metal Current step : 339000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 339000 -8878.8311 -8878.8311 -9023.205 -9023.205 279.30126 279.30126 90261.255 90261.255 741.52073 741.52073 340000 -8887.7897 -8887.7897 -9029.7849 -9029.7849 274.69938 274.69938 90213.187 90213.187 -51.068343 -51.068343 Loop time of 30.4535 on 1 procs for 1000 steps with 4000 atoms Performance: 2.837 ns/day, 8.459 hours/ns, 32.837 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.16 | 30.16 | 30.16 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048604 | 0.048604 | 0.048604 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22385 | 0.22385 | 0.22385 | 0.0 | 0.74 Other | | 0.02101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578556 ave 578556 max 578556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578556 Ave neighs/atom = 144.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218955838297, Press = 2.83770049325566 Setting up Verlet run ... Unit style : metal Current step : 340000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 340000 -8887.7897 -8887.7897 -9029.7849 -9029.7849 274.69938 274.69938 90213.187 90213.187 -51.068343 -51.068343 341000 -8889.2273 -8889.2273 -9027.9396 -9027.9396 268.3482 268.3482 90295.264 90295.264 -479.49991 -479.49991 Loop time of 28.3111 on 1 procs for 1000 steps with 4000 atoms Performance: 3.052 ns/day, 7.864 hours/ns, 35.322 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.021 | 28.021 | 28.021 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087681 | 0.087681 | 0.087681 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18143 | 0.18143 | 0.18143 | 0.0 | 0.64 Other | | 0.0205 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578838 ave 578838 max 578838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578838 Ave neighs/atom = 144.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215475947089, Press = 2.75304130824911 Setting up Verlet run ... Unit style : metal Current step : 341000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 341000 -8889.2273 -8889.2273 -9027.9396 -9027.9396 268.3482 268.3482 90295.264 90295.264 -479.49991 -479.49991 342000 -8884.4985 -8884.4985 -9026.9999 -9026.9999 275.67858 275.67858 90243.308 90243.308 -50.210656 -50.210656 Loop time of 27.4605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.146 ns/day, 7.628 hours/ns, 36.416 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.208 | 27.208 | 27.208 | 0.0 | 99.08 Neigh | 0.018976 | 0.018976 | 0.018976 | 0.0 | 0.07 Comm | 0.049362 | 0.049362 | 0.049362 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16319 | 0.16319 | 0.16319 | 0.0 | 0.59 Other | | 0.02092 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578534 ave 578534 max 578534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578534 Ave neighs/atom = 144.633 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.213645901448, Press = 2.75914675093052 Setting up Verlet run ... Unit style : metal Current step : 342000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 342000 -8884.4985 -8884.4985 -9026.9999 -9026.9999 275.67858 275.67858 90243.308 90243.308 -50.210656 -50.210656 343000 -8885.7101 -8885.7101 -9027.7845 -9027.7845 274.85246 274.85246 90251.391 90251.391 517.84263 517.84263 Loop time of 32.0324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.898 hours/ns, 31.218 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.681 | 31.681 | 31.681 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048038 | 0.048038 | 0.048038 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24308 | 0.24308 | 0.24308 | 0.0 | 0.76 Other | | 0.06066 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578534 ave 578534 max 578534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578534 Ave neighs/atom = 144.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215319474887, Press = 2.86251509760975 Setting up Verlet run ... Unit style : metal Current step : 343000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 343000 -8885.7101 -8885.7101 -9027.7845 -9027.7845 274.85246 274.85246 90251.391 90251.391 517.84263 517.84263 344000 -8887.393 -8887.393 -9026.8416 -9026.8416 269.77279 269.77279 90317.937 90317.937 -1090.6307 -1090.6307 Loop time of 28.5009 on 1 procs for 1000 steps with 4000 atoms Performance: 3.031 ns/day, 7.917 hours/ns, 35.087 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.194 | 28.194 | 28.194 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048591 | 0.048591 | 0.048591 | 0.0 | 0.17 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.21761 | 0.21761 | 0.21761 | 0.0 | 0.76 Other | | 0.041 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578602 ave 578602 max 578602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578602 Ave neighs/atom = 144.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22034757675, Press = 2.87387784662638 Setting up Verlet run ... Unit style : metal Current step : 344000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 344000 -8887.393 -8887.393 -9026.8416 -9026.8416 269.77279 269.77279 90317.937 90317.937 -1090.6307 -1090.6307 345000 -8885.0891 -8885.0891 -9026.9967 -9026.9967 274.52988 274.52988 90289.432 90289.432 -77.017286 -77.017286 Loop time of 30.6237 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.507 hours/ns, 32.654 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.33 | 30.33 | 30.33 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048587 | 0.048587 | 0.048587 | 0.0 | 0.16 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.224 | 0.224 | 0.224 | 0.0 | 0.73 Other | | 0.02097 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577942 ave 577942 max 577942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577942 Ave neighs/atom = 144.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221867586412, Press = 2.73642134811921 Setting up Verlet run ... Unit style : metal Current step : 345000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 345000 -8885.0891 -8885.0891 -9026.9967 -9026.9967 274.52988 274.52988 90289.432 90289.432 -77.017286 -77.017286 346000 -8888.0725 -8888.0725 -9027.308 -9027.308 269.36054 269.36054 90290.883 90290.883 -59.725697 -59.725697 Loop time of 33.9198 on 1 procs for 1000 steps with 4000 atoms Performance: 2.547 ns/day, 9.422 hours/ns, 29.481 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.547 | 33.547 | 33.547 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048121 | 0.048121 | 0.048121 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24345 | 0.24345 | 0.24345 | 0.0 | 0.72 Other | | 0.08096 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578330 ave 578330 max 578330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578330 Ave neighs/atom = 144.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.225175210812, Press = 2.6983657074908 Setting up Verlet run ... Unit style : metal Current step : 346000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 346000 -8888.0725 -8888.0725 -9027.308 -9027.308 269.36054 269.36054 90290.883 90290.883 -59.725697 -59.725697 347000 -8891.9845 -8891.9845 -9032.1434 -9032.1434 271.14682 271.14682 90306.653 90306.653 -268.31345 -268.31345 Loop time of 35.7215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.419 ns/day, 9.923 hours/ns, 27.994 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.35 | 35.35 | 35.35 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087948 | 0.087948 | 0.087948 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26306 | 0.26306 | 0.26306 | 0.0 | 0.74 Other | | 0.02082 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578332 ave 578332 max 578332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578332 Ave neighs/atom = 144.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.2267977517, Press = 2.7776368812563 Setting up Verlet run ... Unit style : metal Current step : 347000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 347000 -8891.9845 -8891.9845 -9032.1434 -9032.1434 271.14682 271.14682 90306.653 90306.653 -268.31345 -268.31345 348000 -8886.6119 -8886.6119 -9027.2353 -9027.2353 272.04549 272.04549 90247.667 90247.667 3268.1182 3268.1182 Loop time of 33.7498 on 1 procs for 1000 steps with 4000 atoms Performance: 2.560 ns/day, 9.375 hours/ns, 29.630 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.368 | 33.368 | 33.368 | 0.0 | 98.87 Neigh | 0.038338 | 0.038338 | 0.038338 | 0.0 | 0.11 Comm | 0.068405 | 0.068405 | 0.068405 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23361 | 0.23361 | 0.23361 | 0.0 | 0.69 Other | | 0.04096 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577984 ave 577984 max 577984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577984 Ave neighs/atom = 144.496 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.223010134248, Press = 2.72301542264863 Setting up Verlet run ... Unit style : metal Current step : 348000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 348000 -8886.6119 -8886.6119 -9027.2353 -9027.2353 272.04549 272.04549 90247.667 90247.667 3268.1182 3268.1182 349000 -8888.4036 -8888.4036 -9030.546 -9030.546 274.98412 274.98412 90328.709 90328.709 -93.80959 -93.80959 Loop time of 36.0787 on 1 procs for 1000 steps with 4000 atoms Performance: 2.395 ns/day, 10.022 hours/ns, 27.717 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.785 | 35.785 | 35.785 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068278 | 0.068278 | 0.068278 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20413 | 0.20413 | 0.20413 | 0.0 | 0.57 Other | | 0.02106 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578780 ave 578780 max 578780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578780 Ave neighs/atom = 144.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220185674859, Press = 2.69030879670116 Setting up Verlet run ... Unit style : metal Current step : 349000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 349000 -8888.4036 -8888.4036 -9030.546 -9030.546 274.98412 274.98412 90328.709 90328.709 -93.80959 -93.80959 350000 -8888.8173 -8888.8173 -9030.5804 -9030.5804 274.25038 274.25038 90342.353 90342.353 -19.974197 -19.974197 Loop time of 33.3995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.587 ns/day, 9.278 hours/ns, 29.941 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.067 | 33.067 | 33.067 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068166 | 0.068166 | 0.068166 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22346 | 0.22346 | 0.22346 | 0.0 | 0.67 Other | | 0.04093 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577840 ave 577840 max 577840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577840 Ave neighs/atom = 144.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.2230329487, Press = 2.74753978453204 Setting up Verlet run ... Unit style : metal Current step : 350000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 350000 -8888.8173 -8888.8173 -9030.5804 -9030.5804 274.25038 274.25038 90342.353 90342.353 -19.974197 -19.974197 351000 -8883.8408 -8883.8408 -9025.9424 -9025.9424 274.90509 274.90509 90291.656 90291.656 -321.61917 -321.61917 Loop time of 32.9106 on 1 procs for 1000 steps with 4000 atoms Performance: 2.625 ns/day, 9.142 hours/ns, 30.385 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.601 | 32.601 | 32.601 | 0.0 | 99.06 Neigh | 0.016268 | 0.016268 | 0.016268 | 0.0 | 0.05 Comm | 0.048064 | 0.048064 | 0.048064 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20375 | 0.20375 | 0.20375 | 0.0 | 0.62 Other | | 0.04189 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577944 ave 577944 max 577944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577944 Ave neighs/atom = 144.486 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.227487101834, Press = 2.80186732062362 Setting up Verlet run ... Unit style : metal Current step : 351000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 351000 -8883.8408 -8883.8408 -9025.9424 -9025.9424 274.90509 274.90509 90291.656 90291.656 -321.61917 -321.61917 352000 -8889.8249 -8889.8249 -9028.8693 -9028.8693 268.99091 268.99091 90311.321 90311.321 1157.9676 1157.9676 Loop time of 34.8716 on 1 procs for 1000 steps with 4000 atoms Performance: 2.478 ns/day, 9.687 hours/ns, 28.677 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.521 | 34.521 | 34.521 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068391 | 0.068391 | 0.068391 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20335 | 0.20335 | 0.20335 | 0.0 | 0.58 Other | | 0.07933 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578358 ave 578358 max 578358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578358 Ave neighs/atom = 144.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.232790450685, Press = 2.70012510610039 Setting up Verlet run ... Unit style : metal Current step : 352000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 352000 -8889.8249 -8889.8249 -9028.8693 -9028.8693 268.99091 268.99091 90311.321 90311.321 1157.9676 1157.9676 353000 -8884.1255 -8884.1255 -9029.509 -9029.509 281.25429 281.25429 90311.226 90311.226 -268.26221 -268.26221 Loop time of 33.4765 on 1 procs for 1000 steps with 4000 atoms Performance: 2.581 ns/day, 9.299 hours/ns, 29.872 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.164 | 33.164 | 33.164 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047664 | 0.047664 | 0.047664 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24374 | 0.24374 | 0.24374 | 0.0 | 0.73 Other | | 0.02084 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578180 ave 578180 max 578180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578180 Ave neighs/atom = 144.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.233903658498, Press = 2.72039279838245 Setting up Verlet run ... Unit style : metal Current step : 353000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 353000 -8884.1255 -8884.1255 -9029.509 -9029.509 281.25429 281.25429 90311.226 90311.226 -268.26221 -268.26221 354000 -8890.7178 -8890.7178 -9030.9203 -9030.9203 271.23134 271.23134 90391.864 90391.864 -5557.4969 -5557.4969 Loop time of 34.7211 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.645 hours/ns, 28.801 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.328 | 34.328 | 34.328 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068147 | 0.068147 | 0.068147 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26336 | 0.26336 | 0.26336 | 0.0 | 0.76 Other | | 0.06116 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578210 ave 578210 max 578210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578210 Ave neighs/atom = 144.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.237866988621, Press = 2.62898825122496 Setting up Verlet run ... Unit style : metal Current step : 354000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 354000 -8890.7178 -8890.7178 -9030.9203 -9030.9203 271.23134 271.23134 90391.864 90391.864 -5557.4969 -5557.4969 355000 -8890.8982 -8890.8982 -9032.0963 -9032.0963 273.15729 273.15729 90268.994 90268.994 -619.69741 -619.69741 Loop time of 37.1384 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.316 hours/ns, 26.926 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.806 | 36.806 | 36.806 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067216 | 0.067216 | 0.067216 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22352 | 0.22352 | 0.22352 | 0.0 | 0.60 Other | | 0.0414 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577456 ave 577456 max 577456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577456 Ave neighs/atom = 144.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.236243488737, Press = 2.75399463940131 Setting up Verlet run ... Unit style : metal Current step : 355000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 355000 -8890.8982 -8890.8982 -9032.0963 -9032.0963 273.15729 273.15729 90268.994 90268.994 -619.69741 -619.69741 356000 -8886.7759 -8886.7759 -9029.7677 -9029.7677 276.62738 276.62738 90274.501 90274.501 -884.93806 -884.93806 Loop time of 33.3995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.587 ns/day, 9.278 hours/ns, 29.941 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.947 | 32.947 | 32.947 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28237 | 0.28237 | 0.28237 | 0.0 | 0.85 Other | | 0.06113 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578492 ave 578492 max 578492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578492 Ave neighs/atom = 144.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234743640685, Press = 2.66808034465463 Setting up Verlet run ... Unit style : metal Current step : 356000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 356000 -8886.7759 -8886.7759 -9029.7677 -9029.7677 276.62738 276.62738 90274.501 90274.501 -884.93806 -884.93806 357000 -8894.7787 -8894.7787 -9033.1579 -9033.1579 267.70397 267.70397 90292.48 90292.48 1496.947 1496.947 Loop time of 34.9207 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.700 hours/ns, 28.636 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.404 | 34.404 | 34.404 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12893 | 0.12893 | 0.12893 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36698 | 0.36698 | 0.36698 | 0.0 | 1.05 Other | | 0.02106 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578490 ave 578490 max 578490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578490 Ave neighs/atom = 144.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.232708447406, Press = 2.71071450663692 Setting up Verlet run ... Unit style : metal Current step : 357000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 357000 -8894.7787 -8894.7787 -9033.1579 -9033.1579 267.70397 267.70397 90292.48 90292.48 1496.947 1496.947 358000 -8886.1684 -8886.1684 -9028.5407 -9028.5407 275.42882 275.42882 90277.17 90277.17 2356.6917 2356.6917 Loop time of 34.1425 on 1 procs for 1000 steps with 4000 atoms Performance: 2.531 ns/day, 9.484 hours/ns, 29.289 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.87 | 33.87 | 33.87 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068227 | 0.068227 | 0.068227 | 0.0 | 0.20 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.18368 | 0.18368 | 0.18368 | 0.0 | 0.54 Other | | 0.02095 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578268 ave 578268 max 578268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578268 Ave neighs/atom = 144.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.228139951138, Press = 2.7534965958137 Setting up Verlet run ... Unit style : metal Current step : 358000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 358000 -8886.1684 -8886.1684 -9028.5407 -9028.5407 275.42882 275.42882 90277.17 90277.17 2356.6917 2356.6917 359000 -8890.2447 -8890.2447 -9030.4056 -9030.4056 271.15072 271.15072 90263.086 90263.086 3276.0506 3276.0506 Loop time of 33.6446 on 1 procs for 1000 steps with 4000 atoms Performance: 2.568 ns/day, 9.346 hours/ns, 29.722 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.274 | 33.274 | 33.274 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068084 | 0.068084 | 0.068084 | 0.0 | 0.20 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28209 | 0.28209 | 0.28209 | 0.0 | 0.84 Other | | 0.02066 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578348 ave 578348 max 578348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578348 Ave neighs/atom = 144.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.227852048368, Press = 2.64131541969211 Setting up Verlet run ... Unit style : metal Current step : 359000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 359000 -8890.2447 -8890.2447 -9030.4056 -9030.4056 271.15072 271.15072 90263.086 90263.086 3276.0506 3276.0506 360000 -8889.1216 -8889.1216 -9031.8266 -9031.8266 276.07255 276.07255 90298.817 90298.817 -695.10114 -695.10114 Loop time of 34.7299 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.647 hours/ns, 28.794 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.301 | 34.301 | 34.301 | 0.0 | 98.76 Neigh | 0.055972 | 0.055972 | 0.055972 | 0.0 | 0.16 Comm | 0.068357 | 0.068357 | 0.068357 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26349 | 0.26349 | 0.26349 | 0.0 | 0.76 Other | | 0.04134 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578126 ave 578126 max 578126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578126 Ave neighs/atom = 144.531 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.2250859463, Press = 2.60037006508275 Setting up Verlet run ... Unit style : metal Current step : 360000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 360000 -8889.1216 -8889.1216 -9031.8266 -9031.8266 276.07255 276.07255 90298.817 90298.817 -695.10114 -695.10114 361000 -8893.9585 -8893.9585 -9032.7273 -9032.7273 268.45753 268.45753 90344.957 90344.957 815.04844 815.04844 Loop time of 31.514 on 1 procs for 1000 steps with 4000 atoms Performance: 2.742 ns/day, 8.754 hours/ns, 31.732 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.22 | 31.22 | 31.22 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068678 | 0.068678 | 0.068678 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.204 | 0.204 | 0.204 | 0.0 | 0.65 Other | | 0.02092 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578022 ave 578022 max 578022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578022 Ave neighs/atom = 144.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223947729678, Press = 2.64840740819634 Setting up Verlet run ... Unit style : metal Current step : 361000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 361000 -8893.9585 -8893.9585 -9032.7273 -9032.7273 268.45753 268.45753 90344.957 90344.957 815.04844 815.04844 362000 -8892.8423 -8892.8423 -9032.7611 -9032.7611 270.68252 270.68252 90390.853 90390.853 -1241.6067 -1241.6067 Loop time of 35.0489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.465 ns/day, 9.736 hours/ns, 28.532 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.677 | 34.677 | 34.677 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08795 | 0.08795 | 0.08795 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26258 | 0.26258 | 0.26258 | 0.0 | 0.75 Other | | 0.02181 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578158 ave 578158 max 578158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578158 Ave neighs/atom = 144.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217205068604, Press = 2.6428136214473 Setting up Verlet run ... Unit style : metal Current step : 362000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 362000 -8892.8423 -8892.8423 -9032.7611 -9032.7611 270.68252 270.68252 90390.853 90390.853 -1241.6067 -1241.6067 363000 -8890.2779 -8890.2779 -9032.4849 -9032.4849 275.109 275.109 90291.202 90291.202 1913.5903 1913.5903 Loop time of 32.8412 on 1 procs for 1000 steps with 4000 atoms Performance: 2.631 ns/day, 9.123 hours/ns, 30.450 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.549 | 32.549 | 32.549 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068511 | 0.068511 | 0.068511 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20296 | 0.20296 | 0.20296 | 0.0 | 0.62 Other | | 0.02083 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577720 ave 577720 max 577720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577720 Ave neighs/atom = 144.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219496820669, Press = 2.60494289305369 Setting up Verlet run ... Unit style : metal Current step : 363000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 363000 -8890.2779 -8890.2779 -9032.4849 -9032.4849 275.109 275.109 90291.202 90291.202 1913.5903 1913.5903 364000 -8889.732 -8889.732 -9031.4497 -9031.4497 274.16239 274.16239 90307.999 90307.999 -1758.3145 -1758.3145 Loop time of 36.5309 on 1 procs for 1000 steps with 4000 atoms Performance: 2.365 ns/day, 10.147 hours/ns, 27.374 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.179 | 36.179 | 36.179 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067836 | 0.067836 | 0.067836 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.243 | 0.243 | 0.243 | 0.0 | 0.67 Other | | 0.04073 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578444 ave 578444 max 578444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578444 Ave neighs/atom = 144.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217845197049, Press = 2.60804783084495 Setting up Verlet run ... Unit style : metal Current step : 364000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 364000 -8889.732 -8889.732 -9031.4497 -9031.4497 274.16239 274.16239 90307.999 90307.999 -1758.3145 -1758.3145 365000 -8891.435 -8891.435 -9032.3839 -9032.3839 272.67523 272.67523 90375.455 90375.455 -2005.6594 -2005.6594 Loop time of 35.2285 on 1 procs for 1000 steps with 4000 atoms Performance: 2.453 ns/day, 9.786 hours/ns, 28.386 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.795 | 34.795 | 34.795 | 0.0 | 98.77 Neigh | 0.018907 | 0.018907 | 0.018907 | 0.0 | 0.05 Comm | 0.048809 | 0.048809 | 0.048809 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26509 | 0.26509 | 0.26509 | 0.0 | 0.75 Other | | 0.1011 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578536 ave 578536 max 578536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578536 Ave neighs/atom = 144.634 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.215279561869, Press = 2.60387928532992 Setting up Verlet run ... Unit style : metal Current step : 365000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 365000 -8891.435 -8891.435 -9032.3839 -9032.3839 272.67523 272.67523 90375.455 90375.455 -2005.6594 -2005.6594 366000 -8889.9792 -8889.9792 -9031.4712 -9031.4712 273.72604 273.72604 90309.311 90309.311 1400.1253 1400.1253 Loop time of 32.22 on 1 procs for 1000 steps with 4000 atoms Performance: 2.682 ns/day, 8.950 hours/ns, 31.037 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.91 | 31.91 | 31.91 | 0.0 | 99.04 Neigh | 0.038816 | 0.038816 | 0.038816 | 0.0 | 0.12 Comm | 0.068193 | 0.068193 | 0.068193 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18231 | 0.18231 | 0.18231 | 0.0 | 0.57 Other | | 0.02083 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577738 ave 577738 max 577738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577738 Ave neighs/atom = 144.435 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.209686330672, Press = 2.6713494357247 Setting up Verlet run ... Unit style : metal Current step : 366000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 366000 -8889.9792 -8889.9792 -9031.4712 -9031.4712 273.72604 273.72604 90309.311 90309.311 1400.1253 1400.1253 367000 -8892.4371 -8892.4371 -9034.0137 -9034.0137 273.88958 273.88958 90250.958 90250.958 1684.1955 1684.1955 Loop time of 35.0867 on 1 procs for 1000 steps with 4000 atoms Performance: 2.462 ns/day, 9.746 hours/ns, 28.501 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.754 | 34.754 | 34.754 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088383 | 0.088383 | 0.088383 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22358 | 0.22358 | 0.22358 | 0.0 | 0.64 Other | | 0.02069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578302 ave 578302 max 578302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578302 Ave neighs/atom = 144.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209624091757, Press = 2.58724771019952 Setting up Verlet run ... Unit style : metal Current step : 367000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 367000 -8892.4371 -8892.4371 -9034.0137 -9034.0137 273.88958 273.88958 90250.958 90250.958 1684.1955 1684.1955 368000 -8889.1735 -8889.1735 -9031.1299 -9031.1299 274.62434 274.62434 90313.201 90313.201 811.46556 811.46556 Loop time of 39.5453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.185 ns/day, 10.985 hours/ns, 25.287 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.2 | 39.2 | 39.2 | 0.0 | 99.13 Neigh | 0.013606 | 0.013606 | 0.013606 | 0.0 | 0.03 Comm | 0.047953 | 0.047953 | 0.047953 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26293 | 0.26293 | 0.26293 | 0.0 | 0.66 Other | | 0.0208 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578320 ave 578320 max 578320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578320 Ave neighs/atom = 144.58 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.208820633351, Press = 2.54752093575478 Setting up Verlet run ... Unit style : metal Current step : 368000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 368000 -8889.1735 -8889.1735 -9031.1299 -9031.1299 274.62434 274.62434 90313.201 90313.201 811.46556 811.46556 369000 -8888.8918 -8888.8918 -9033.3751 -9033.3751 279.51276 279.51276 90282.555 90282.555 -604.88744 -604.88744 Loop time of 35.0031 on 1 procs for 1000 steps with 4000 atoms Performance: 2.468 ns/day, 9.723 hours/ns, 28.569 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.598 | 34.598 | 34.598 | 0.0 | 98.84 Neigh | 0.016639 | 0.016639 | 0.016639 | 0.0 | 0.05 Comm | 0.10839 | 0.10839 | 0.10839 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23956 | 0.23956 | 0.23956 | 0.0 | 0.68 Other | | 0.0409 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578588 ave 578588 max 578588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578588 Ave neighs/atom = 144.647 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.205384103048, Press = 2.5681573509362 Setting up Verlet run ... Unit style : metal Current step : 369000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 369000 -8888.8918 -8888.8918 -9033.3751 -9033.3751 279.51276 279.51276 90282.555 90282.555 -604.88744 -604.88744 370000 -8889.8508 -8889.8508 -9029.6777 -9029.6777 270.5046 270.5046 90337.667 90337.667 -1133.5679 -1133.5679 Loop time of 34.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.537 ns/day, 9.459 hours/ns, 29.367 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.759 | 33.759 | 33.759 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048217 | 0.048217 | 0.048217 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22352 | 0.22352 | 0.22352 | 0.0 | 0.66 Other | | 0.02111 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578258 ave 578258 max 578258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578258 Ave neighs/atom = 144.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210733236052, Press = 2.54455932941727 Setting up Verlet run ... Unit style : metal Current step : 370000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 370000 -8889.8508 -8889.8508 -9029.6777 -9029.6777 270.5046 270.5046 90337.667 90337.667 -1133.5679 -1133.5679 371000 -8888.6929 -8888.6929 -9030.579 -9030.579 274.48819 274.48819 90268.162 90268.162 -976.76866 -976.76866 Loop time of 32.9563 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.155 hours/ns, 30.343 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.664 | 32.664 | 32.664 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06826 | 0.06826 | 0.06826 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20288 | 0.20288 | 0.20288 | 0.0 | 0.62 Other | | 0.02093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578080 ave 578080 max 578080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578080 Ave neighs/atom = 144.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211968450106, Press = 2.51459485078648 Setting up Verlet run ... Unit style : metal Current step : 371000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 371000 -8888.6929 -8888.6929 -9030.579 -9030.579 274.48819 274.48819 90268.162 90268.162 -976.76866 -976.76866 372000 -8888.695 -8888.695 -9032.2944 -9032.2944 277.80274 277.80274 90286.646 90286.646 -41.124932 -41.124932 Loop time of 34.2706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.521 ns/day, 9.520 hours/ns, 29.180 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.936 | 33.936 | 33.936 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049531 | 0.049531 | 0.049531 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26407 | 0.26407 | 0.26407 | 0.0 | 0.77 Other | | 0.02144 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578328 ave 578328 max 578328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578328 Ave neighs/atom = 144.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215663223782, Press = 2.54778047622312 Setting up Verlet run ... Unit style : metal Current step : 372000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 372000 -8888.695 -8888.695 -9032.2944 -9032.2944 277.80274 277.80274 90286.646 90286.646 -41.124932 -41.124932 373000 -8893.0018 -8893.0018 -9034.3696 -9034.3696 273.48551 273.48551 90363.037 90363.037 -1750.4383 -1750.4383 Loop time of 37.2647 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.351 hours/ns, 26.835 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.872 | 36.872 | 36.872 | 0.0 | 98.95 Neigh | 0.048731 | 0.048731 | 0.048731 | 0.0 | 0.13 Comm | 0.048984 | 0.048984 | 0.048984 | 0.0 | 0.13 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.27402 | 0.27402 | 0.27402 | 0.0 | 0.74 Other | | 0.02111 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577838 ave 577838 max 577838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577838 Ave neighs/atom = 144.459 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.215889934544, Press = 2.50329190628503 Setting up Verlet run ... Unit style : metal Current step : 373000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 373000 -8893.0018 -8893.0018 -9034.3696 -9034.3696 273.48551 273.48551 90363.037 90363.037 -1750.4383 -1750.4383 374000 -8890.3765 -8890.3765 -9030.3449 -9030.3449 270.7785 270.7785 90355.883 90355.883 -1181.0701 -1181.0701 Loop time of 29.9523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.320 hours/ns, 33.386 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.641 | 29.641 | 29.641 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068048 | 0.068048 | 0.068048 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22265 | 0.22265 | 0.22265 | 0.0 | 0.74 Other | | 0.02087 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577960 ave 577960 max 577960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577960 Ave neighs/atom = 144.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216731834617, Press = 2.49737971657303 Setting up Verlet run ... Unit style : metal Current step : 374000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 374000 -8890.3765 -8890.3765 -9030.3449 -9030.3449 270.7785 270.7785 90355.883 90355.883 -1181.0701 -1181.0701 375000 -8890.6435 -8890.6435 -9030.8188 -9030.8188 271.17861 271.17861 90331.849 90331.849 59.416778 59.416778 Loop time of 34.3709 on 1 procs for 1000 steps with 4000 atoms Performance: 2.514 ns/day, 9.547 hours/ns, 29.094 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.056 | 34.056 | 34.056 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068999 | 0.068999 | 0.068999 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20428 | 0.20428 | 0.20428 | 0.0 | 0.59 Other | | 0.04112 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577924 ave 577924 max 577924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577924 Ave neighs/atom = 144.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210914545209, Press = 2.54567777987619 Setting up Verlet run ... Unit style : metal Current step : 375000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 375000 -8890.6435 -8890.6435 -9030.8188 -9030.8188 271.17861 271.17861 90331.849 90331.849 59.416778 59.416778 376000 -8892.8578 -8892.8578 -9031.8777 -9031.8777 268.9434 268.9434 90300.754 90300.754 904.78507 904.78507 Loop time of 31.6272 on 1 procs for 1000 steps with 4000 atoms Performance: 2.732 ns/day, 8.785 hours/ns, 31.618 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.316 | 31.316 | 31.316 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067884 | 0.067884 | 0.067884 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22279 | 0.22279 | 0.22279 | 0.0 | 0.70 Other | | 0.02081 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577518 ave 577518 max 577518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577518 Ave neighs/atom = 144.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210107969467, Press = 2.55118099559719 Setting up Verlet run ... Unit style : metal Current step : 376000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 376000 -8892.8578 -8892.8578 -9031.8777 -9031.8777 268.9434 268.9434 90300.754 90300.754 904.78507 904.78507 377000 -8889.3369 -8889.3369 -9031.5064 -9031.5064 275.03651 275.03651 90264.911 90264.911 2478.4752 2478.4752 Loop time of 32.5402 on 1 procs for 1000 steps with 4000 atoms Performance: 2.655 ns/day, 9.039 hours/ns, 30.731 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.206 | 32.206 | 32.206 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088869 | 0.088869 | 0.088869 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22483 | 0.22483 | 0.22483 | 0.0 | 0.69 Other | | 0.02063 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578340 ave 578340 max 578340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578340 Ave neighs/atom = 144.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207492717894, Press = 2.5368061874546 Setting up Verlet run ... Unit style : metal Current step : 377000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 377000 -8889.3369 -8889.3369 -9031.5064 -9031.5064 275.03651 275.03651 90264.911 90264.911 2478.4752 2478.4752 378000 -8893.7218 -8893.7218 -9034.5958 -9034.5958 272.53036 272.53036 90301.364 90301.364 -785.62387 -785.62387 Loop time of 29.8082 on 1 procs for 1000 steps with 4000 atoms Performance: 2.899 ns/day, 8.280 hours/ns, 33.548 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.535 | 29.535 | 29.535 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048543 | 0.048543 | 0.048543 | 0.0 | 0.16 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.20366 | 0.20366 | 0.20366 | 0.0 | 0.68 Other | | 0.02125 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578400 ave 578400 max 578400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578400 Ave neighs/atom = 144.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202670788156, Press = 2.52269724728672 Setting up Verlet run ... Unit style : metal Current step : 378000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 378000 -8893.7218 -8893.7218 -9034.5958 -9034.5958 272.53036 272.53036 90301.364 90301.364 -785.62387 -785.62387 379000 -8889.7173 -8889.7173 -9030.8103 -9030.8103 272.95414 272.95414 90252.402 90252.402 -508.35581 -508.35581 Loop time of 32.6278 on 1 procs for 1000 steps with 4000 atoms Performance: 2.648 ns/day, 9.063 hours/ns, 30.649 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.334 | 32.334 | 32.334 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068097 | 0.068097 | 0.068097 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18439 | 0.18439 | 0.18439 | 0.0 | 0.57 Other | | 0.04082 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578434 ave 578434 max 578434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578434 Ave neighs/atom = 144.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200121153793, Press = 2.48093613595052 Setting up Verlet run ... Unit style : metal Current step : 379000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 379000 -8889.7173 -8889.7173 -9030.8103 -9030.8103 272.95414 272.95414 90252.402 90252.402 -508.35581 -508.35581 380000 -8892.9282 -8892.9282 -9031.4646 -9031.4646 268.00811 268.00811 90332.552 90332.552 -1016.8544 -1016.8544 Loop time of 29.7574 on 1 procs for 1000 steps with 4000 atoms Performance: 2.903 ns/day, 8.266 hours/ns, 33.605 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.374 | 29.374 | 29.374 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068502 | 0.068502 | 0.068502 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29345 | 0.29345 | 0.29345 | 0.0 | 0.99 Other | | 0.02108 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578544 ave 578544 max 578544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578544 Ave neighs/atom = 144.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195622251201, Press = 2.4483007792488 Setting up Verlet run ... Unit style : metal Current step : 380000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 380000 -8892.9282 -8892.9282 -9031.4646 -9031.4646 268.00811 268.00811 90332.552 90332.552 -1016.8544 -1016.8544 381000 -8890.7166 -8890.7166 -9030.5204 -9030.5204 270.45991 270.45991 90341.142 90341.142 -2704.8309 -2704.8309 Loop time of 32.14 on 1 procs for 1000 steps with 4000 atoms Performance: 2.688 ns/day, 8.928 hours/ns, 31.114 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.818 | 31.818 | 31.818 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068436 | 0.068436 | 0.068436 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19233 | 0.19233 | 0.19233 | 0.0 | 0.60 Other | | 0.06118 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578016 ave 578016 max 578016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578016 Ave neighs/atom = 144.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194598888586, Press = 2.47658979517551 Setting up Verlet run ... Unit style : metal Current step : 381000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 381000 -8890.7166 -8890.7166 -9030.5204 -9030.5204 270.45991 270.45991 90341.142 90341.142 -2704.8309 -2704.8309 382000 -8890.7951 -8890.7951 -9033.453 -9033.453 275.98141 275.98141 90335.734 90335.734 -341.90511 -341.90511 Loop time of 33.4482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.583 ns/day, 9.291 hours/ns, 29.897 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.155 | 33.155 | 33.155 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068261 | 0.068261 | 0.068261 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20429 | 0.20429 | 0.20429 | 0.0 | 0.61 Other | | 0.02099 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577828 ave 577828 max 577828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577828 Ave neighs/atom = 144.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189483065671, Press = 2.46479347775295 Setting up Verlet run ... Unit style : metal Current step : 382000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 382000 -8890.7951 -8890.7951 -9033.453 -9033.453 275.98141 275.98141 90335.734 90335.734 -341.90511 -341.90511 383000 -8887.9361 -8887.9361 -9030.4765 -9030.4765 275.75415 275.75415 90272.187 90272.187 -1093.7914 -1093.7914 Loop time of 33.3638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.590 ns/day, 9.268 hours/ns, 29.973 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.091 | 33.091 | 33.091 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06868 | 0.06868 | 0.06868 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18328 | 0.18328 | 0.18328 | 0.0 | 0.55 Other | | 0.02089 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577644 ave 577644 max 577644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577644 Ave neighs/atom = 144.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189301019289, Press = 2.45575305953608 Setting up Verlet run ... Unit style : metal Current step : 383000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 383000 -8887.9361 -8887.9361 -9030.4765 -9030.4765 275.75415 275.75415 90272.187 90272.187 -1093.7914 -1093.7914 384000 -8887.7987 -8887.7987 -9029.2207 -9029.2207 273.59047 273.59047 90253.361 90253.361 1069.9831 1069.9831 Loop time of 28.5265 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.924 hours/ns, 35.055 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.243 | 28.243 | 28.243 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048256 | 0.048256 | 0.048256 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21388 | 0.21388 | 0.21388 | 0.0 | 0.75 Other | | 0.02101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578500 ave 578500 max 578500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578500 Ave neighs/atom = 144.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18907105368, Press = 2.45623458639233 Setting up Verlet run ... Unit style : metal Current step : 384000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 384000 -8887.7987 -8887.7987 -9029.2207 -9029.2207 273.59047 273.59047 90253.361 90253.361 1069.9831 1069.9831 385000 -8894.2032 -8894.2032 -9033.1324 -9033.1324 268.76778 268.76778 90285.991 90285.991 267.12364 267.12364 Loop time of 31.7703 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.825 hours/ns, 31.476 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.478 | 31.478 | 31.478 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068291 | 0.068291 | 0.068291 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18339 | 0.18339 | 0.18339 | 0.0 | 0.58 Other | | 0.04111 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578682 ave 578682 max 578682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578682 Ave neighs/atom = 144.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190584116552, Press = 2.42198532453014 Setting up Verlet run ... Unit style : metal Current step : 385000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 385000 -8894.2032 -8894.2032 -9033.1324 -9033.1324 268.76778 268.76778 90285.991 90285.991 267.12364 267.12364 386000 -8886.7142 -8886.7142 -9029.013 -9029.013 275.28668 275.28668 90379.484 90379.484 574.4021 574.4021 Loop time of 29.6252 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.229 hours/ns, 33.755 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.353 | 29.353 | 29.353 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068308 | 0.068308 | 0.068308 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1833 | 0.1833 | 0.1833 | 0.0 | 0.62 Other | | 0.02091 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578568 ave 578568 max 578568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578568 Ave neighs/atom = 144.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190437124597, Press = 2.44340623542307 Setting up Verlet run ... Unit style : metal Current step : 386000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 386000 -8886.7142 -8886.7142 -9029.013 -9029.013 275.28668 275.28668 90379.484 90379.484 574.4021 574.4021 387000 -8892.8379 -8892.8379 -9031.5482 -9031.5482 268.34462 268.34462 90329.867 90329.867 2906.9553 2906.9553 Loop time of 32.2547 on 1 procs for 1000 steps with 4000 atoms Performance: 2.679 ns/day, 8.960 hours/ns, 31.003 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.943 | 31.943 | 31.943 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068014 | 0.068014 | 0.068014 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22294 | 0.22294 | 0.22294 | 0.0 | 0.69 Other | | 0.02063 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577512 ave 577512 max 577512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577512 Ave neighs/atom = 144.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193232544557, Press = 2.54079264455311 Setting up Verlet run ... Unit style : metal Current step : 387000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 387000 -8892.8379 -8892.8379 -9031.5482 -9031.5482 268.34462 268.34462 90329.867 90329.867 2906.9553 2906.9553 388000 -8891.0349 -8891.0349 -9031.2644 -9031.2644 271.28359 271.28359 90353.892 90353.892 -2240.4035 -2240.4035 Loop time of 32.1102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.691 ns/day, 8.920 hours/ns, 31.143 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.738 | 31.738 | 31.738 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2432 | 0.2432 | 0.2432 | 0.0 | 0.76 Other | | 0.02081 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578192 ave 578192 max 578192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578192 Ave neighs/atom = 144.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192380956734, Press = 2.38719006279111 Setting up Verlet run ... Unit style : metal Current step : 388000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 388000 -8891.0349 -8891.0349 -9031.2644 -9031.2644 271.28359 271.28359 90353.892 90353.892 -2240.4035 -2240.4035 389000 -8891.7546 -8891.7546 -9033.0349 -9033.0349 273.31629 273.31629 90346.955 90346.955 -701.20635 -701.20635 Loop time of 32.6118 on 1 procs for 1000 steps with 4000 atoms Performance: 2.649 ns/day, 9.059 hours/ns, 30.664 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.238 | 32.238 | 32.238 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068502 | 0.068502 | 0.068502 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28454 | 0.28454 | 0.28454 | 0.0 | 0.87 Other | | 0.02106 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577978 ave 577978 max 577978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577978 Ave neighs/atom = 144.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192477302185, Press = 2.42681381738266 Setting up Verlet run ... Unit style : metal Current step : 389000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 389000 -8891.7546 -8891.7546 -9033.0349 -9033.0349 273.31629 273.31629 90346.955 90346.955 -701.20635 -701.20635 390000 -8886.6401 -8886.6401 -9030.0063 -9030.0063 277.3517 277.3517 90386.692 90386.692 -2073.8596 -2073.8596 Loop time of 29.4115 on 1 procs for 1000 steps with 4000 atoms Performance: 2.938 ns/day, 8.170 hours/ns, 34.000 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.139 | 29.139 | 29.139 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048538 | 0.048538 | 0.048538 | 0.0 | 0.17 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.18267 | 0.18267 | 0.18267 | 0.0 | 0.62 Other | | 0.04103 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577876 ave 577876 max 577876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577876 Ave neighs/atom = 144.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197259420988, Press = 2.41785942068695 Setting up Verlet run ... Unit style : metal Current step : 390000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 390000 -8886.6401 -8886.6401 -9030.0063 -9030.0063 277.3517 277.3517 90386.692 90386.692 -2073.8596 -2073.8596 391000 -8890.9511 -8890.9511 -9034.1415 -9034.1415 277.01156 277.01156 90295.458 90295.458 -28.000129 -28.000129 Loop time of 30.3645 on 1 procs for 1000 steps with 4000 atoms Performance: 2.845 ns/day, 8.435 hours/ns, 32.933 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.071 | 30.071 | 30.071 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048774 | 0.048774 | 0.048774 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22351 | 0.22351 | 0.22351 | 0.0 | 0.74 Other | | 0.02107 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577766 ave 577766 max 577766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577766 Ave neighs/atom = 144.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198518608633, Press = 2.48906571696025 Setting up Verlet run ... Unit style : metal Current step : 391000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 391000 -8890.9511 -8890.9511 -9034.1415 -9034.1415 277.01156 277.01156 90295.458 90295.458 -28.000129 -28.000129 392000 -8888.9553 -8888.9553 -9032.8363 -9032.8363 278.34754 278.34754 90315.662 90315.662 1344.9391 1344.9391 Loop time of 30.9484 on 1 procs for 1000 steps with 4000 atoms Performance: 2.792 ns/day, 8.597 hours/ns, 32.312 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.664 | 30.664 | 30.664 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068648 | 0.068648 | 0.068648 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.19443 | 0.19443 | 0.19443 | 0.0 | 0.63 Other | | 0.0208 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578452 ave 578452 max 578452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578452 Ave neighs/atom = 144.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198082447242, Press = 2.39361598287296 Setting up Verlet run ... Unit style : metal Current step : 392000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 392000 -8888.9553 -8888.9553 -9032.8363 -9032.8363 278.34754 278.34754 90315.662 90315.662 1344.9391 1344.9391 393000 -8895.1985 -8895.1985 -9033.4674 -9033.4674 267.49051 267.49051 90318.485 90318.485 920.74007 920.74007 Loop time of 29.0711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.972 ns/day, 8.075 hours/ns, 34.398 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.759 | 28.759 | 28.759 | 0.0 | 98.93 Neigh | 0.018801 | 0.018801 | 0.018801 | 0.0 | 0.06 Comm | 0.068509 | 0.068509 | 0.068509 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20366 | 0.20366 | 0.20366 | 0.0 | 0.70 Other | | 0.02071 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578162 ave 578162 max 578162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578162 Ave neighs/atom = 144.541 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.195249875872, Press = 2.43798154037695 Setting up Verlet run ... Unit style : metal Current step : 393000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 393000 -8895.1985 -8895.1985 -9033.4674 -9033.4674 267.49051 267.49051 90318.485 90318.485 920.74007 920.74007 394000 -8889.6022 -8889.6022 -9034.4153 -9034.4153 280.15083 280.15083 90387.17 90387.17 457.47499 457.47499 Loop time of 29.504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.928 ns/day, 8.196 hours/ns, 33.894 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.269 | 29.269 | 29.269 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048165 | 0.048165 | 0.048165 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.56 Other | | 0.02091 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578184 ave 578184 max 578184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578184 Ave neighs/atom = 144.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199330386028, Press = 2.43250665270715 Setting up Verlet run ... Unit style : metal Current step : 394000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 394000 -8889.6022 -8889.6022 -9034.4153 -9034.4153 280.15083 280.15083 90387.17 90387.17 457.47499 457.47499 395000 -8891.0775 -8891.0775 -9031.8089 -9031.8089 272.2544 272.2544 90383.691 90383.691 -2279.8392 -2279.8392 Loop time of 30.0597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.874 ns/day, 8.350 hours/ns, 33.267 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.747 | 29.747 | 29.747 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068679 | 0.068679 | 0.068679 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22321 | 0.22321 | 0.22321 | 0.0 | 0.74 Other | | 0.02087 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577604 ave 577604 max 577604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577604 Ave neighs/atom = 144.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200472719053, Press = 2.3667521634861 Setting up Verlet run ... Unit style : metal Current step : 395000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 395000 -8891.0775 -8891.0775 -9031.8089 -9031.8089 272.2544 272.2544 90383.691 90383.691 -2279.8392 -2279.8392 396000 -8892.1605 -8892.1605 -9030.4827 -9030.4827 267.5937 267.5937 90380.185 90380.185 1838.3027 1838.3027 Loop time of 27.5405 on 1 procs for 1000 steps with 4000 atoms Performance: 3.137 ns/day, 7.650 hours/ns, 36.310 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.309 | 27.309 | 27.309 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047917 | 0.047917 | 0.047917 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1629 | 0.1629 | 0.1629 | 0.0 | 0.59 Other | | 0.02106 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577746 ave 577746 max 577746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577746 Ave neighs/atom = 144.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205072536316, Press = 2.42056961108326 Setting up Verlet run ... Unit style : metal Current step : 396000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 396000 -8892.1605 -8892.1605 -9030.4827 -9030.4827 267.5937 267.5937 90380.185 90380.185 1838.3027 1838.3027 397000 -8890.964 -8890.964 -9032.2887 -9032.2887 273.40224 273.40224 90265.318 90265.318 1549.9499 1549.9499 Loop time of 30.1359 on 1 procs for 1000 steps with 4000 atoms Performance: 2.867 ns/day, 8.371 hours/ns, 33.183 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.843 | 29.843 | 29.843 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048357 | 0.048357 | 0.048357 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18334 | 0.18334 | 0.18334 | 0.0 | 0.61 Other | | 0.06098 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577836 ave 577836 max 577836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577836 Ave neighs/atom = 144.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205860710796, Press = 2.36914093798667 Setting up Verlet run ... Unit style : metal Current step : 397000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 397000 -8890.964 -8890.964 -9032.2887 -9032.2887 273.40224 273.40224 90265.318 90265.318 1549.9499 1549.9499 398000 -8892.2309 -8892.2309 -9035.3867 -9035.3867 276.9446 276.9446 90379.966 90379.966 1533.7221 1533.7221 Loop time of 27.6266 on 1 procs for 1000 steps with 4000 atoms Performance: 3.127 ns/day, 7.674 hours/ns, 36.197 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.307 | 27.307 | 27.307 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068208 | 0.068208 | 0.068208 | 0.0 | 0.25 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.23014 | 0.23014 | 0.23014 | 0.0 | 0.83 Other | | 0.02104 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578442 ave 578442 max 578442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578442 Ave neighs/atom = 144.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207994890874, Press = 2.35682798603901 Setting up Verlet run ... Unit style : metal Current step : 398000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 398000 -8892.2309 -8892.2309 -9035.3867 -9035.3867 276.9446 276.9446 90379.966 90379.966 1533.7221 1533.7221 399000 -8894.3325 -8894.3325 -9035.965 -9035.965 273.99767 273.99767 90306.301 90306.301 47.338141 47.338141 Loop time of 30.1135 on 1 procs for 1000 steps with 4000 atoms Performance: 2.869 ns/day, 8.365 hours/ns, 33.208 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.821 | 29.821 | 29.821 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068682 | 0.068682 | 0.068682 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20311 | 0.20311 | 0.20311 | 0.0 | 0.67 Other | | 0.02071 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577608 ave 577608 max 577608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577608 Ave neighs/atom = 144.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203776132233, Press = 2.42193864996245 Setting up Verlet run ... Unit style : metal Current step : 399000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 399000 -8894.3325 -8894.3325 -9035.965 -9035.965 273.99767 273.99767 90306.301 90306.301 47.338141 47.338141 400000 -8890.257 -8890.257 -9032.4342 -9032.4342 275.05137 275.05137 90314.078 90314.078 56.351176 56.351176 Loop time of 37.036 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.288 hours/ns, 27.001 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.639 | 36.639 | 36.639 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068783 | 0.068783 | 0.068783 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28572 | 0.28572 | 0.28572 | 0.0 | 0.77 Other | | 0.04201 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578212 ave 578212 max 578212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578212 Ave neighs/atom = 144.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201589661082, Press = 2.37905909362649 Setting up Verlet run ... Unit style : metal Current step : 400000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 400000 -8890.257 -8890.257 -9032.4342 -9032.4342 275.05137 275.05137 90314.078 90314.078 56.351176 56.351176 401000 -8894.1635 -8894.1635 -9033.7004 -9033.7004 269.94361 269.94361 90287.809 90287.809 1743.9413 1743.9413 Loop time of 39.4759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.189 ns/day, 10.966 hours/ns, 25.332 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.082 | 39.082 | 39.082 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068999 | 0.068999 | 0.068999 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28414 | 0.28414 | 0.28414 | 0.0 | 0.72 Other | | 0.04096 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578122 ave 578122 max 578122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578122 Ave neighs/atom = 144.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198954160578, Press = 2.32682810951478 Setting up Verlet run ... Unit style : metal Current step : 401000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 401000 -8894.1635 -8894.1635 -9033.7004 -9033.7004 269.94361 269.94361 90287.809 90287.809 1743.9413 1743.9413 402000 -8889.1247 -8889.1247 -9031.6834 -9031.6834 275.78939 275.78939 90370.673 90370.673 -585.87954 -585.87954 Loop time of 37.5131 on 1 procs for 1000 steps with 4000 atoms Performance: 2.303 ns/day, 10.420 hours/ns, 26.657 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.078 | 37.078 | 37.078 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089921 | 0.089921 | 0.089921 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30355 | 0.30355 | 0.30355 | 0.0 | 0.81 Other | | 0.04121 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578256 ave 578256 max 578256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578256 Ave neighs/atom = 144.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197824941113, Press = 2.27277866571733 Setting up Verlet run ... Unit style : metal Current step : 402000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 402000 -8889.1247 -8889.1247 -9031.6834 -9031.6834 275.78939 275.78939 90370.673 90370.673 -585.87954 -585.87954 403000 -8893.9011 -8893.9011 -9034.2957 -9034.2957 271.60291 271.60291 90365.134 90365.134 2374.1777 2374.1777 Loop time of 39.3815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.194 ns/day, 10.939 hours/ns, 25.393 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.925 | 38.925 | 38.925 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1488 | 0.1488 | 0.1488 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25653 | 0.25653 | 0.25653 | 0.0 | 0.65 Other | | 0.05128 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578114 ave 578114 max 578114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578114 Ave neighs/atom = 144.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200741814917, Press = 2.34266041417837 Setting up Verlet run ... Unit style : metal Current step : 403000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 403000 -8893.9011 -8893.9011 -9034.2957 -9034.2957 271.60291 271.60291 90365.134 90365.134 2374.1777 2374.1777 404000 -8889.5071 -8889.5071 -9029.9483 -9029.9483 271.69298 271.69298 90362.738 90362.738 -2791.9206 -2791.9206 Loop time of 38.4838 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.690 hours/ns, 25.985 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.069 | 38.069 | 38.069 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068815 | 0.068815 | 0.068815 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32468 | 0.32468 | 0.32468 | 0.0 | 0.84 Other | | 0.0209 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577708 ave 577708 max 577708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577708 Ave neighs/atom = 144.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202345033093, Press = 2.32361481969386 Setting up Verlet run ... Unit style : metal Current step : 404000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 404000 -8889.5071 -8889.5071 -9029.9483 -9029.9483 271.69298 271.69298 90362.738 90362.738 -2791.9206 -2791.9206 405000 -8889.8562 -8889.8562 -9031.9323 -9031.9323 274.85592 274.85592 90264.359 90264.359 3017.3801 3017.3801 Loop time of 37.6548 on 1 procs for 1000 steps with 4000 atoms Performance: 2.295 ns/day, 10.460 hours/ns, 26.557 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.244 | 37.244 | 37.244 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2852 | 0.2852 | 0.2852 | 0.0 | 0.76 Other | | 0.02118 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577682 ave 577682 max 577682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577682 Ave neighs/atom = 144.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201066029458, Press = 2.32215210543324 Setting up Verlet run ... Unit style : metal Current step : 405000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 405000 -8889.8562 -8889.8562 -9031.9323 -9031.9323 274.85592 274.85592 90264.359 90264.359 3017.3801 3017.3801 406000 -8896.7806 -8896.7806 -9036.681 -9036.681 270.64688 270.64688 90429.266 90429.266 -4909.7745 -4909.7745 Loop time of 36.9132 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.254 hours/ns, 27.091 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.428 | 36.428 | 36.428 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078308 | 0.078308 | 0.078308 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3654 | 0.3654 | 0.3654 | 0.0 | 0.99 Other | | 0.04108 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578892 ave 578892 max 578892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578892 Ave neighs/atom = 144.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198427299438, Press = 2.28046165395806 Setting up Verlet run ... Unit style : metal Current step : 406000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 406000 -8896.7806 -8896.7806 -9036.681 -9036.681 270.64688 270.64688 90429.266 90429.266 -4909.7745 -4909.7745 407000 -8892.7049 -8892.7049 -9034.6537 -9034.6537 274.60951 274.60951 90340.746 90340.746 1307.5957 1307.5957 Loop time of 38.6072 on 1 procs for 1000 steps with 4000 atoms Performance: 2.238 ns/day, 10.724 hours/ns, 25.902 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.192 | 38.192 | 38.192 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28557 | 0.28557 | 0.28557 | 0.0 | 0.74 Other | | 0.0211 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577436 ave 577436 max 577436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577436 Ave neighs/atom = 144.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196855490585, Press = 2.33937619358551 Setting up Verlet run ... Unit style : metal Current step : 407000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 407000 -8892.7049 -8892.7049 -9034.6537 -9034.6537 274.60951 274.60951 90340.746 90340.746 1307.5957 1307.5957 408000 -8894.1395 -8894.1395 -9033.1126 -9033.1126 268.85297 268.85297 90358.696 90358.696 -1234.3491 -1234.3491 Loop time of 37.9321 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.537 hours/ns, 26.363 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.568 | 37.568 | 37.568 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083833 | 0.083833 | 0.083833 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2591 | 0.2591 | 0.2591 | 0.0 | 0.68 Other | | 0.02153 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578062 ave 578062 max 578062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578062 Ave neighs/atom = 144.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192152689647, Press = 2.36470074717913 Setting up Verlet run ... Unit style : metal Current step : 408000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 408000 -8894.1395 -8894.1395 -9033.1126 -9033.1126 268.85297 268.85297 90358.696 90358.696 -1234.3491 -1234.3491 409000 -8892.9741 -8892.9741 -9032.6961 -9032.6961 270.30165 270.30165 90308.17 90308.17 641.21019 641.21019 Loop time of 39.1383 on 1 procs for 1000 steps with 4000 atoms Performance: 2.208 ns/day, 10.872 hours/ns, 25.550 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.685 | 38.685 | 38.685 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12853 | 0.12853 | 0.12853 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28343 | 0.28343 | 0.28343 | 0.0 | 0.72 Other | | 0.04105 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577672 ave 577672 max 577672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577672 Ave neighs/atom = 144.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191894121678, Press = 2.34213266192242 Setting up Verlet run ... Unit style : metal Current step : 409000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 409000 -8892.9741 -8892.9741 -9032.6961 -9032.6961 270.30165 270.30165 90308.17 90308.17 641.21019 641.21019 410000 -8893.6997 -8893.6997 -9034.098 -9034.098 271.61013 271.61013 90291.097 90291.097 -111.26948 -111.26948 Loop time of 36.7638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.350 ns/day, 10.212 hours/ns, 27.201 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.4 | 36.4 | 36.4 | 0.0 | 99.01 Neigh | 0.018541 | 0.018541 | 0.018541 | 0.0 | 0.05 Comm | 0.068932 | 0.068932 | 0.068932 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22522 | 0.22522 | 0.22522 | 0.0 | 0.61 Other | | 0.05096 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577602 ave 577602 max 577602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577602 Ave neighs/atom = 144.4 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.19199497616, Press = 2.2808454417646 Setting up Verlet run ... Unit style : metal Current step : 410000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 410000 -8893.6997 -8893.6997 -9034.098 -9034.098 271.61013 271.61013 90291.097 90291.097 -111.26948 -111.26948 411000 -8891.3073 -8891.3073 -9034.5283 -9034.5283 277.0707 277.0707 90361.838 90361.838 -1361.1219 -1361.1219 Loop time of 38.3619 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.656 hours/ns, 26.068 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.038 | 38.038 | 38.038 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048502 | 0.048502 | 0.048502 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24413 | 0.24413 | 0.24413 | 0.0 | 0.64 Other | | 0.03082 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578292 ave 578292 max 578292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578292 Ave neighs/atom = 144.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190137736249, Press = 2.29425761254512 Setting up Verlet run ... Unit style : metal Current step : 411000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 411000 -8891.3073 -8891.3073 -9034.5283 -9034.5283 277.0707 277.0707 90361.838 90361.838 -1361.1219 -1361.1219 412000 -8896.6847 -8896.6847 -9038.9761 -9038.9761 275.27226 275.27226 90351.045 90351.045 745.61287 745.61287 Loop time of 38.8857 on 1 procs for 1000 steps with 4000 atoms Performance: 2.222 ns/day, 10.802 hours/ns, 25.716 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.571 | 38.571 | 38.571 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048288 | 0.048288 | 0.048288 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24514 | 0.24514 | 0.24514 | 0.0 | 0.63 Other | | 0.02144 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577972 ave 577972 max 577972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577972 Ave neighs/atom = 144.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18678649183, Press = 2.28947592836978 Setting up Verlet run ... Unit style : metal Current step : 412000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 412000 -8896.6847 -8896.6847 -9038.9761 -9038.9761 275.27226 275.27226 90351.045 90351.045 745.61287 745.61287 413000 -8890.4204 -8890.4204 -9034.6681 -9034.6681 279.05685 279.05685 90390.628 90390.628 -1229.7303 -1229.7303 Loop time of 36.1823 on 1 procs for 1000 steps with 4000 atoms Performance: 2.388 ns/day, 10.051 hours/ns, 27.638 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.767 | 35.767 | 35.767 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089006 | 0.089006 | 0.089006 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30551 | 0.30551 | 0.30551 | 0.0 | 0.84 Other | | 0.02096 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577764 ave 577764 max 577764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577764 Ave neighs/atom = 144.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186780138016, Press = 2.28755236214591 Setting up Verlet run ... Unit style : metal Current step : 413000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 413000 -8890.4204 -8890.4204 -9034.6681 -9034.6681 279.05685 279.05685 90390.628 90390.628 -1229.7303 -1229.7303 414000 -8895.677 -8895.677 -9036.8257 -9036.8257 273.06166 273.06166 90356.467 90356.467 -1312.3317 -1312.3317 Loop time of 36.5926 on 1 procs for 1000 steps with 4000 atoms Performance: 2.361 ns/day, 10.165 hours/ns, 27.328 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.28 | 36.28 | 36.28 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048572 | 0.048572 | 0.048572 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22316 | 0.22316 | 0.22316 | 0.0 | 0.61 Other | | 0.04131 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577716 ave 577716 max 577716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577716 Ave neighs/atom = 144.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18755684592, Press = 2.31036989381954 Setting up Verlet run ... Unit style : metal Current step : 414000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 414000 -8895.677 -8895.677 -9036.8257 -9036.8257 273.06166 273.06166 90356.467 90356.467 -1312.3317 -1312.3317 415000 -8891.1743 -8891.1743 -9032.4386 -9032.4386 273.28548 273.28548 90300.229 90300.229 836.35914 836.35914 Loop time of 33.2335 on 1 procs for 1000 steps with 4000 atoms Performance: 2.600 ns/day, 9.232 hours/ns, 30.090 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.898 | 32.898 | 32.898 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068851 | 0.068851 | 0.068851 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22493 | 0.22493 | 0.22493 | 0.0 | 0.68 Other | | 0.04133 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577888 ave 577888 max 577888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577888 Ave neighs/atom = 144.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185788932976, Press = 2.29779795401909 Setting up Verlet run ... Unit style : metal Current step : 415000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 415000 -8891.1743 -8891.1743 -9032.4386 -9032.4386 273.28548 273.28548 90300.229 90300.229 836.35914 836.35914 416000 -8897.8213 -8897.8213 -9038.5868 -9038.5868 272.32032 272.32032 90360.31 90360.31 855.99075 855.99075 Loop time of 35.8206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.412 ns/day, 9.950 hours/ns, 27.917 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.468 | 35.468 | 35.468 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068291 | 0.068291 | 0.068291 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2233 | 0.2233 | 0.2233 | 0.0 | 0.62 Other | | 0.06084 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578066 ave 578066 max 578066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578066 Ave neighs/atom = 144.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185245881888, Press = 2.24764149702332 Setting up Verlet run ... Unit style : metal Current step : 416000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 416000 -8897.8213 -8897.8213 -9038.5868 -9038.5868 272.32032 272.32032 90360.31 90360.31 855.99075 855.99075 417000 -8893.2567 -8893.2567 -9033.1891 -9033.1891 270.70873 270.70873 90334.886 90334.886 -1524.7003 -1524.7003 Loop time of 39.668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.178 ns/day, 11.019 hours/ns, 25.209 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.268 | 39.268 | 39.268 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048694 | 0.048694 | 0.048694 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31068 | 0.31068 | 0.31068 | 0.0 | 0.78 Other | | 0.04087 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577870 ave 577870 max 577870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577870 Ave neighs/atom = 144.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181800374396, Press = 2.25129957024093 Setting up Verlet run ... Unit style : metal Current step : 417000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 417000 -8893.2567 -8893.2567 -9033.1891 -9033.1891 270.70873 270.70873 90334.886 90334.886 -1524.7003 -1524.7003 418000 -8887.7697 -8887.7697 -9031.1888 -9031.1888 277.45403 277.45403 90398.931 90398.931 -260.10464 -260.10464 Loop time of 38.4926 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.692 hours/ns, 25.979 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.009 | 38.009 | 38.009 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068532 | 0.068532 | 0.068532 | 0.0 | 0.18 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.37401 | 0.37401 | 0.37401 | 0.0 | 0.97 Other | | 0.04127 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578030 ave 578030 max 578030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578030 Ave neighs/atom = 144.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184383238215, Press = 2.2722920536255 Setting up Verlet run ... Unit style : metal Current step : 418000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 418000 -8887.7697 -8887.7697 -9031.1888 -9031.1888 277.45403 277.45403 90398.931 90398.931 -260.10464 -260.10464 419000 -8894.1298 -8894.1298 -9037.2691 -9037.2691 276.91261 276.91261 90281.808 90281.808 239.58582 239.58582 Loop time of 36.7566 on 1 procs for 1000 steps with 4000 atoms Performance: 2.351 ns/day, 10.210 hours/ns, 27.206 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.383 | 36.383 | 36.383 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068772 | 0.068772 | 0.068772 | 0.0 | 0.19 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.2641 | 0.2641 | 0.2641 | 0.0 | 0.72 Other | | 0.04081 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577640 ave 577640 max 577640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577640 Ave neighs/atom = 144.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187569224292, Press = 2.27828367979062 Setting up Verlet run ... Unit style : metal Current step : 419000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 419000 -8894.1298 -8894.1298 -9037.2691 -9037.2691 276.91261 276.91261 90281.808 90281.808 239.58582 239.58582 420000 -8890.281 -8890.281 -9033.3019 -9033.3019 276.68371 276.68371 90343.186 90343.186 -2326.1566 -2326.1566 Loop time of 37.2683 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.352 hours/ns, 26.832 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.014 | 37.014 | 37.014 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06886 | 0.06886 | 0.06886 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16426 | 0.16426 | 0.16426 | 0.0 | 0.44 Other | | 0.02095 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578582 ave 578582 max 578582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578582 Ave neighs/atom = 144.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190968235648, Press = 2.28271280577369 Setting up Verlet run ... Unit style : metal Current step : 420000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 420000 -8890.281 -8890.281 -9033.3019 -9033.3019 276.68371 276.68371 90343.186 90343.186 -2326.1566 -2326.1566 421000 -8892.2409 -8892.2409 -9033.0636 -9033.0636 272.43111 272.43111 90397.519 90397.519 -1974.1584 -1974.1584 Loop time of 39.7289 on 1 procs for 1000 steps with 4000 atoms Performance: 2.175 ns/day, 11.036 hours/ns, 25.171 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.275 | 39.275 | 39.275 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14855 | 0.14855 | 0.14855 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24367 | 0.24367 | 0.24367 | 0.0 | 0.61 Other | | 0.0612 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578094 ave 578094 max 578094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578094 Ave neighs/atom = 144.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190179628749, Press = 2.22152528044402 Setting up Verlet run ... Unit style : metal Current step : 421000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 421000 -8892.2409 -8892.2409 -9033.0636 -9033.0636 272.43111 272.43111 90397.519 90397.519 -1974.1584 -1974.1584 422000 -8895.1412 -8895.1412 -9034.7565 -9034.7565 270.09531 270.09531 90391.237 90391.237 -2041.3852 -2041.3852 Loop time of 33.6823 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.356 hours/ns, 29.689 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.346 | 33.346 | 33.346 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068817 | 0.068817 | 0.068817 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22571 | 0.22571 | 0.22571 | 0.0 | 0.67 Other | | 0.04128 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577512 ave 577512 max 577512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577512 Ave neighs/atom = 144.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187356820289, Press = 2.23147318501025 Setting up Verlet run ... Unit style : metal Current step : 422000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 422000 -8895.1412 -8895.1412 -9034.7565 -9034.7565 270.09531 270.09531 90391.237 90391.237 -2041.3852 -2041.3852 423000 -8893.8902 -8893.8902 -9034.0392 -9034.0392 271.12772 271.12772 90342.91 90342.91 -324.98577 -324.98577 Loop time of 37.6888 on 1 procs for 1000 steps with 4000 atoms Performance: 2.292 ns/day, 10.469 hours/ns, 26.533 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.254 | 37.254 | 37.254 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088768 | 0.088768 | 0.088768 | 0.0 | 0.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.32498 | 0.32498 | 0.32498 | 0.0 | 0.86 Other | | 0.02098 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577428 ave 577428 max 577428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577428 Ave neighs/atom = 144.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185440290653, Press = 2.2082242411885 Setting up Verlet run ... Unit style : metal Current step : 423000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 423000 -8893.8902 -8893.8902 -9034.0392 -9034.0392 271.12772 271.12772 90342.91 90342.91 -324.98577 -324.98577 424000 -8894.9769 -8894.9769 -9035.2647 -9035.2647 271.39633 271.39633 90437.996 90437.996 -3371.9546 -3371.9546 Loop time of 37.6974 on 1 procs for 1000 steps with 4000 atoms Performance: 2.292 ns/day, 10.472 hours/ns, 26.527 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.332 | 37.332 | 37.332 | 0.0 | 99.03 Neigh | 0.019041 | 0.019041 | 0.019041 | 0.0 | 0.05 Comm | 0.048677 | 0.048677 | 0.048677 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27628 | 0.27628 | 0.27628 | 0.0 | 0.73 Other | | 0.02097 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577622 ave 577622 max 577622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577622 Ave neighs/atom = 144.405 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.188128108112, Press = 2.19623996649547 Setting up Verlet run ... Unit style : metal Current step : 424000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 424000 -8894.9769 -8894.9769 -9035.2647 -9035.2647 271.39633 271.39633 90437.996 90437.996 -3371.9546 -3371.9546 425000 -8891.8606 -8891.8606 -9034.6523 -9034.6523 276.24025 276.24025 90338.226 90338.226 432.99607 432.99607 Loop time of 39.155 on 1 procs for 1000 steps with 4000 atoms Performance: 2.207 ns/day, 10.876 hours/ns, 25.540 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.803 | 38.803 | 38.803 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068535 | 0.068535 | 0.068535 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26303 | 0.26303 | 0.26303 | 0.0 | 0.67 Other | | 0.02088 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577350 ave 577350 max 577350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577350 Ave neighs/atom = 144.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188331529044, Press = 2.22783086090208 Setting up Verlet run ... Unit style : metal Current step : 425000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 425000 -8891.8606 -8891.8606 -9034.6523 -9034.6523 276.24025 276.24025 90338.226 90338.226 432.99607 432.99607 426000 -8895.6785 -8895.6785 -9037.257 -9037.257 273.89336 273.89336 90345.19 90345.19 -851.65815 -851.65815 Loop time of 37.42 on 1 procs for 1000 steps with 4000 atoms Performance: 2.309 ns/day, 10.394 hours/ns, 26.724 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.984 | 36.984 | 36.984 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2855 | 0.2855 | 0.2855 | 0.0 | 0.76 Other | | 0.04141 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577758 ave 577758 max 577758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577758 Ave neighs/atom = 144.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184914052654, Press = 2.24257164241595 Setting up Verlet run ... Unit style : metal Current step : 426000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 426000 -8895.6785 -8895.6785 -9037.257 -9037.257 273.89336 273.89336 90345.19 90345.19 -851.65815 -851.65815 427000 -8894.2685 -8894.2685 -9036.1065 -9036.1065 274.39521 274.39521 90398.956 90398.956 1327.0345 1327.0345 Loop time of 33.1482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.606 ns/day, 9.208 hours/ns, 30.168 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.724 | 32.724 | 32.724 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048674 | 0.048674 | 0.048674 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33455 | 0.33455 | 0.33455 | 0.0 | 1.01 Other | | 0.04106 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578048 ave 578048 max 578048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578048 Ave neighs/atom = 144.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18385043633, Press = 2.28524359805782 Setting up Verlet run ... Unit style : metal Current step : 427000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 427000 -8894.2685 -8894.2685 -9036.1065 -9036.1065 274.39521 274.39521 90398.956 90398.956 1327.0345 1327.0345 428000 -8890.384 -8890.384 -9033.1473 -9033.1473 276.18516 276.18516 90317.965 90317.965 719.65081 719.65081 Loop time of 36.0272 on 1 procs for 1000 steps with 4000 atoms Performance: 2.398 ns/day, 10.008 hours/ns, 27.757 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.656 | 35.656 | 35.656 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089753 | 0.089753 | 0.089753 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25988 | 0.25988 | 0.25988 | 0.0 | 0.72 Other | | 0.02108 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577508 ave 577508 max 577508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577508 Ave neighs/atom = 144.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182134422995, Press = 2.24402778667841 Setting up Verlet run ... Unit style : metal Current step : 428000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 428000 -8890.384 -8890.384 -9033.1473 -9033.1473 276.18516 276.18516 90317.965 90317.965 719.65081 719.65081 429000 -8895.7978 -8895.7978 -9036.424 -9036.424 272.05087 272.05087 90341.34 90341.34 452.99083 452.99083 Loop time of 32.9461 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.152 hours/ns, 30.353 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.712 | 32.712 | 32.712 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049056 | 0.049056 | 0.049056 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16341 | 0.16341 | 0.16341 | 0.0 | 0.50 Other | | 0.02114 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578126 ave 578126 max 578126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578126 Ave neighs/atom = 144.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18317157584, Press = 2.19899719908614 Setting up Verlet run ... Unit style : metal Current step : 429000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 429000 -8895.7978 -8895.7978 -9036.424 -9036.424 272.05087 272.05087 90341.34 90341.34 452.99083 452.99083 430000 -8890.3452 -8890.3452 -9032.7276 -9032.7276 275.4484 275.4484 90381.457 90381.457 1982.2327 1982.2327 Loop time of 36.5717 on 1 procs for 1000 steps with 4000 atoms Performance: 2.362 ns/day, 10.159 hours/ns, 27.344 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.138 | 36.138 | 36.138 | 0.0 | 98.81 Neigh | 0.041201 | 0.041201 | 0.041201 | 0.0 | 0.11 Comm | 0.068682 | 0.068682 | 0.068682 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30277 | 0.30277 | 0.30277 | 0.0 | 0.83 Other | | 0.02094 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578088 ave 578088 max 578088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578088 Ave neighs/atom = 144.522 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.184757829885, Press = 2.21550296545353 Setting up Verlet run ... Unit style : metal Current step : 430000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 430000 -8890.3452 -8890.3452 -9032.7276 -9032.7276 275.4484 275.4484 90381.457 90381.457 1982.2327 1982.2327 431000 -8893.0566 -8893.0566 -9032.8791 -9032.8791 270.49614 270.49614 90354.709 90354.709 1977.0812 1977.0812 Loop time of 38.6616 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.739 hours/ns, 25.865 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.174 | 38.174 | 38.174 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1666 | 0.1666 | 0.1666 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28001 | 0.28001 | 0.28001 | 0.0 | 0.72 Other | | 0.04112 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577676 ave 577676 max 577676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577676 Ave neighs/atom = 144.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187323546723, Press = 2.25879879498432 Setting up Verlet run ... Unit style : metal Current step : 431000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 431000 -8893.0566 -8893.0566 -9032.8791 -9032.8791 270.49614 270.49614 90354.709 90354.709 1977.0812 1977.0812 432000 -8896.1706 -8896.1706 -9036.9645 -9036.9645 272.37539 272.37539 90312.868 90312.868 3814.3173 3814.3173 Loop time of 41.0426 on 1 procs for 1000 steps with 4000 atoms Performance: 2.105 ns/day, 11.401 hours/ns, 24.365 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.594 | 40.594 | 40.594 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31982 | 0.31982 | 0.31982 | 0.0 | 0.78 Other | | 0.02066 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577812 ave 577812 max 577812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577812 Ave neighs/atom = 144.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18877864941, Press = 2.18704048343731 Setting up Verlet run ... Unit style : metal Current step : 432000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 432000 -8896.1706 -8896.1706 -9036.9645 -9036.9645 272.37539 272.37539 90312.868 90312.868 3814.3173 3814.3173 433000 -8896.7207 -8896.7207 -9036.4534 -9036.4534 270.32247 270.32247 90408.317 90408.317 491.78312 491.78312 Loop time of 43.1205 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.978 hours/ns, 23.191 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.626 | 42.626 | 42.626 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068171 | 0.068171 | 0.068171 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3617 | 0.3617 | 0.3617 | 0.0 | 0.84 Other | | 0.06461 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578332 ave 578332 max 578332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578332 Ave neighs/atom = 144.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188999335247, Press = 2.14538583987237 Setting up Verlet run ... Unit style : metal Current step : 433000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 433000 -8896.7207 -8896.7207 -9036.4534 -9036.4534 270.32247 270.32247 90408.317 90408.317 491.78312 491.78312 434000 -8896.3208 -8896.3208 -9037.0026 -9037.0026 272.15863 272.15863 90493.306 90493.306 -3583.1413 -3583.1413 Loop time of 38.7046 on 1 procs for 1000 steps with 4000 atoms Performance: 2.232 ns/day, 10.751 hours/ns, 25.837 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.273 | 38.273 | 38.273 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11689 | 0.11689 | 0.11689 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29423 | 0.29423 | 0.29423 | 0.0 | 0.76 Other | | 0.02085 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577594 ave 577594 max 577594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577594 Ave neighs/atom = 144.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188596072784, Press = 2.16943608786478 Setting up Verlet run ... Unit style : metal Current step : 434000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 434000 -8896.3208 -8896.3208 -9037.0026 -9037.0026 272.15863 272.15863 90493.306 90493.306 -3583.1413 -3583.1413 435000 -8892.5233 -8892.5233 -9033.6834 -9033.6834 273.08385 273.08385 90392.78 90392.78 930.32849 930.32849 Loop time of 41.996 on 1 procs for 1000 steps with 4000 atoms Performance: 2.057 ns/day, 11.666 hours/ns, 23.812 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.623 | 41.623 | 41.623 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10887 | 0.10887 | 0.10887 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24371 | 0.24371 | 0.24371 | 0.0 | 0.58 Other | | 0.02084 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577006 ave 577006 max 577006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577006 Ave neighs/atom = 144.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183816956604, Press = 2.16637304909107 Setting up Verlet run ... Unit style : metal Current step : 435000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 435000 -8892.5233 -8892.5233 -9033.6834 -9033.6834 273.08385 273.08385 90392.78 90392.78 930.32849 930.32849 436000 -8895.9927 -8895.9927 -9037.4206 -9037.4206 273.60188 273.60188 90461.732 90461.732 -1042.9329 -1042.9329 Loop time of 37.0861 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.302 hours/ns, 26.964 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.674 | 36.674 | 36.674 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088288 | 0.088288 | 0.088288 | 0.0 | 0.24 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.28277 | 0.28277 | 0.28277 | 0.0 | 0.76 Other | | 0.04108 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577936 ave 577936 max 577936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577936 Ave neighs/atom = 144.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183664372512, Press = 2.19037517409309 Setting up Verlet run ... Unit style : metal Current step : 436000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 436000 -8895.9927 -8895.9927 -9037.4206 -9037.4206 273.60188 273.60188 90461.732 90461.732 -1042.9329 -1042.9329 437000 -8893.6045 -8893.6045 -9032.4684 -9032.4684 268.64169 268.64169 90354.91 90354.91 2283.4112 2283.4112 Loop time of 37.0813 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.300 hours/ns, 26.968 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.71 | 36.71 | 36.71 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048324 | 0.048324 | 0.048324 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28362 | 0.28362 | 0.28362 | 0.0 | 0.76 Other | | 0.03939 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577262 ave 577262 max 577262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577262 Ave neighs/atom = 144.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187262866039, Press = 2.11467038887545 Setting up Verlet run ... Unit style : metal Current step : 437000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 437000 -8893.6045 -8893.6045 -9032.4684 -9032.4684 268.64169 268.64169 90354.91 90354.91 2283.4112 2283.4112 438000 -8896.9996 -8896.9996 -9036.6135 -9036.6135 270.09252 270.09252 90426.316 90426.316 -295.77514 -295.77514 Loop time of 35.5608 on 1 procs for 1000 steps with 4000 atoms Performance: 2.430 ns/day, 9.878 hours/ns, 28.121 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.238 | 35.238 | 35.238 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048741 | 0.048741 | 0.048741 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25311 | 0.25311 | 0.25311 | 0.0 | 0.71 Other | | 0.02093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577946 ave 577946 max 577946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577946 Ave neighs/atom = 144.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186421016735, Press = 2.17597418849086 Setting up Verlet run ... Unit style : metal Current step : 438000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 438000 -8896.9996 -8896.9996 -9036.6135 -9036.6135 270.09252 270.09252 90426.316 90426.316 -295.77514 -295.77514 439000 -8895.7996 -8895.7996 -9038.2852 -9038.2852 275.64809 275.64809 90389.131 90389.131 2749.593 2749.593 Loop time of 33.1102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.609 ns/day, 9.197 hours/ns, 30.202 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.739 | 32.739 | 32.739 | 0.0 | 98.88 Neigh | 0.037605 | 0.037605 | 0.037605 | 0.0 | 0.11 Comm | 0.049054 | 0.049054 | 0.049054 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22354 | 0.22354 | 0.22354 | 0.0 | 0.68 Other | | 0.06092 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577946 ave 577946 max 577946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577946 Ave neighs/atom = 144.487 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.188000450112, Press = 2.16948751738935 Setting up Verlet run ... Unit style : metal Current step : 439000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 439000 -8895.7996 -8895.7996 -9038.2852 -9038.2852 275.64809 275.64809 90389.131 90389.131 2749.593 2749.593 440000 -8889.321 -8889.321 -9032.8283 -9032.8283 277.62459 277.62459 90421.493 90421.493 -510.65008 -510.65008 Loop time of 32.7043 on 1 procs for 1000 steps with 4000 atoms Performance: 2.642 ns/day, 9.085 hours/ns, 30.577 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.291 | 32.291 | 32.291 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048634 | 0.048634 | 0.048634 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26324 | 0.26324 | 0.26324 | 0.0 | 0.80 Other | | 0.1012 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577628 ave 577628 max 577628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577628 Ave neighs/atom = 144.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191061501037, Press = 2.17201428160747 Setting up Verlet run ... Unit style : metal Current step : 440000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 440000 -8889.321 -8889.321 -9032.8283 -9032.8283 277.62459 277.62459 90421.493 90421.493 -510.65008 -510.65008 441000 -8897.1292 -8897.1292 -9038.556 -9038.556 273.5996 273.5996 90357.698 90357.698 382.53175 382.53175 Loop time of 30.6834 on 1 procs for 1000 steps with 4000 atoms Performance: 2.816 ns/day, 8.523 hours/ns, 32.591 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.37 | 30.37 | 30.37 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088861 | 0.088861 | 0.088861 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20355 | 0.20355 | 0.20355 | 0.0 | 0.66 Other | | 0.02087 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577580 ave 577580 max 577580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577580 Ave neighs/atom = 144.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19281976311, Press = 2.22161040181371 Setting up Verlet run ... Unit style : metal Current step : 441000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 441000 -8897.1292 -8897.1292 -9038.556 -9038.556 273.5996 273.5996 90357.698 90357.698 382.53175 382.53175 442000 -8895.4933 -8895.4933 -9036.4587 -9036.4587 272.707 272.707 90403.009 90403.009 -879.11508 -879.11508 Loop time of 33.6165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.570 ns/day, 9.338 hours/ns, 29.747 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.183 | 33.183 | 33.183 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088794 | 0.088794 | 0.088794 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27322 | 0.27322 | 0.27322 | 0.0 | 0.81 Other | | 0.071 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577784 ave 577784 max 577784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577784 Ave neighs/atom = 144.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191849990335, Press = 2.1927485567322 Setting up Verlet run ... Unit style : metal Current step : 442000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 442000 -8895.4933 -8895.4933 -9036.4587 -9036.4587 272.707 272.707 90403.009 90403.009 -879.11508 -879.11508 443000 -8893.6004 -8893.6004 -9035.7649 -9035.7649 275.02688 275.02688 90388.646 90388.646 -1233.401 -1233.401 Loop time of 31.0237 on 1 procs for 1000 steps with 4000 atoms Performance: 2.785 ns/day, 8.618 hours/ns, 32.233 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.731 | 30.731 | 30.731 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048723 | 0.048723 | 0.048723 | 0.0 | 0.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22256 | 0.22256 | 0.22256 | 0.0 | 0.72 Other | | 0.02108 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577394 ave 577394 max 577394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577394 Ave neighs/atom = 144.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192675055615, Press = 2.05311549652821 Setting up Verlet run ... Unit style : metal Current step : 443000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 443000 -8893.6004 -8893.6004 -9035.7649 -9035.7649 275.02688 275.02688 90388.646 90388.646 -1233.401 -1233.401 444000 -8895.3518 -8895.3518 -9038.3288 -9038.3288 276.59878 276.59878 90439.712 90439.712 -1239.016 -1239.016 Loop time of 30.7752 on 1 procs for 1000 steps with 4000 atoms Performance: 2.807 ns/day, 8.549 hours/ns, 32.494 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.424 | 30.424 | 30.424 | 0.0 | 98.86 Neigh | 0.016842 | 0.016842 | 0.016842 | 0.0 | 0.05 Comm | 0.048811 | 0.048811 | 0.048811 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22457 | 0.22457 | 0.22457 | 0.0 | 0.73 Other | | 0.0611 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577414 ave 577414 max 577414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577414 Ave neighs/atom = 144.353 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.194262866413, Press = 2.14054256974398 Setting up Verlet run ... Unit style : metal Current step : 444000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 444000 -8895.3518 -8895.3518 -9038.3288 -9038.3288 276.59878 276.59878 90439.712 90439.712 -1239.016 -1239.016 445000 -8888.5673 -8888.5673 -9033.0262 -9033.0262 279.4654 279.4654 90362.784 90362.784 753.79762 753.79762 Loop time of 29.0465 on 1 procs for 1000 steps with 4000 atoms Performance: 2.975 ns/day, 8.068 hours/ns, 34.428 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.772 | 28.772 | 28.772 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048856 | 0.048856 | 0.048856 | 0.0 | 0.17 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20473 | 0.20473 | 0.20473 | 0.0 | 0.70 Other | | 0.02114 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576958 ave 576958 max 576958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576958 Ave neighs/atom = 144.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196552857393, Press = 2.11171190607584 Setting up Verlet run ... Unit style : metal Current step : 445000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 445000 -8888.5673 -8888.5673 -9033.0262 -9033.0262 279.4654 279.4654 90362.784 90362.784 753.79762 753.79762 446000 -8896.1647 -8896.1647 -9035.467 -9035.467 269.48961 269.48961 90378.455 90378.455 2472.9585 2472.9585 Loop time of 28.6501 on 1 procs for 1000 steps with 4000 atoms Performance: 3.016 ns/day, 7.958 hours/ns, 34.904 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.34 | 28.34 | 28.34 | 0.0 | 98.92 Neigh | 0.037611 | 0.037611 | 0.037611 | 0.0 | 0.13 Comm | 0.068888 | 0.068888 | 0.068888 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18272 | 0.18272 | 0.18272 | 0.0 | 0.64 Other | | 0.02117 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577168 ave 577168 max 577168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577168 Ave neighs/atom = 144.292 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.197816330581, Press = 2.11605016247881 Setting up Verlet run ... Unit style : metal Current step : 446000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 446000 -8896.1647 -8896.1647 -9035.467 -9035.467 269.48961 269.48961 90378.455 90378.455 2472.9585 2472.9585 447000 -8890.7121 -8890.7121 -9032.4297 -9032.4297 274.16233 274.16233 90438.058 90438.058 -169.69617 -169.69617 Loop time of 37.0555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.293 hours/ns, 26.987 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.704 | 36.704 | 36.704 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088017 | 0.088017 | 0.088017 | 0.0 | 0.24 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.22261 | 0.22261 | 0.22261 | 0.0 | 0.60 Other | | 0.04069 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577682 ave 577682 max 577682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577682 Ave neighs/atom = 144.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201393314385, Press = 2.10693918855244 Setting up Verlet run ... Unit style : metal Current step : 447000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 447000 -8890.7121 -8890.7121 -9032.4297 -9032.4297 274.16233 274.16233 90438.058 90438.058 -169.69617 -169.69617 448000 -8898.6361 -8898.6361 -9039.2927 -9039.2927 272.10972 272.10972 90404.758 90404.758 -3255.3295 -3255.3295 Loop time of 36.4546 on 1 procs for 1000 steps with 4000 atoms Performance: 2.370 ns/day, 10.126 hours/ns, 27.431 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.977 | 35.977 | 35.977 | 0.0 | 98.69 Neigh | 0.037302 | 0.037302 | 0.037302 | 0.0 | 0.10 Comm | 0.076515 | 0.076515 | 0.076515 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32257 | 0.32257 | 0.32257 | 0.0 | 0.88 Other | | 0.04081 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577632 ave 577632 max 577632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577632 Ave neighs/atom = 144.408 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.202917218418, Press = 2.10473071470888 Setting up Verlet run ... Unit style : metal Current step : 448000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 448000 -8898.6361 -8898.6361 -9039.2927 -9039.2927 272.10972 272.10972 90404.758 90404.758 -3255.3295 -3255.3295 449000 -8898.0523 -8898.0523 -9039.9807 -9039.9807 274.5701 274.5701 90360.219 90360.219 2641.855 2641.855 Loop time of 33.0221 on 1 procs for 1000 steps with 4000 atoms Performance: 2.616 ns/day, 9.173 hours/ns, 30.283 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.768 | 32.768 | 32.768 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068773 | 0.068773 | 0.068773 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16405 | 0.16405 | 0.16405 | 0.0 | 0.50 Other | | 0.02086 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577606 ave 577606 max 577606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577606 Ave neighs/atom = 144.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199314037701, Press = 2.15224356984514 Setting up Verlet run ... Unit style : metal Current step : 449000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 449000 -8898.0523 -8898.0523 -9039.9807 -9039.9807 274.5701 274.5701 90360.219 90360.219 2641.855 2641.855 450000 -8898.1086 -8898.1086 -9040.0883 -9040.0883 274.66929 274.66929 90415.784 90415.784 1921.2364 1921.2364 Loop time of 36.0502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.397 ns/day, 10.014 hours/ns, 27.739 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.698 | 35.698 | 35.698 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14812 | 0.14812 | 0.14812 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18305 | 0.18305 | 0.18305 | 0.0 | 0.51 Other | | 0.02085 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577988 ave 577988 max 577988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577988 Ave neighs/atom = 144.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201331662493, Press = 2.1688687430149 Setting up Verlet run ... Unit style : metal Current step : 450000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 450000 -8898.1086 -8898.1086 -9040.0883 -9040.0883 274.66929 274.66929 90415.784 90415.784 1921.2364 1921.2364 451000 -8897.8146 -8897.8146 -9037.5323 -9037.5323 270.29339 270.29339 90437.75 90437.75 -674.50199 -674.50199 Loop time of 42.3489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.764 hours/ns, 23.613 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.813 | 41.813 | 41.813 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20916 | 0.20916 | 0.20916 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26609 | 0.26609 | 0.26609 | 0.0 | 0.63 Other | | 0.06105 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577450 ave 577450 max 577450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577450 Ave neighs/atom = 144.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203165917371, Press = 2.10532680371019 Setting up Verlet run ... Unit style : metal Current step : 451000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 451000 -8897.8146 -8897.8146 -9037.5323 -9037.5323 270.29339 270.29339 90437.75 90437.75 -674.50199 -674.50199 452000 -8892.0677 -8892.0677 -9036.4432 -9036.4432 279.30427 279.30427 90422.957 90422.957 782.02253 782.02253 Loop time of 37.7783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.287 ns/day, 10.494 hours/ns, 26.470 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.385 | 37.385 | 37.385 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087862 | 0.087862 | 0.087862 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28484 | 0.28484 | 0.28484 | 0.0 | 0.75 Other | | 0.02081 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577428 ave 577428 max 577428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577428 Ave neighs/atom = 144.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203754693572, Press = 2.09436077376784 Setting up Verlet run ... Unit style : metal Current step : 452000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 452000 -8892.0677 -8892.0677 -9036.4432 -9036.4432 279.30427 279.30427 90422.957 90422.957 782.02253 782.02253 453000 -8896.649 -8896.649 -9039.0532 -9039.0532 275.49057 275.49057 90444.283 90444.283 -1959.2315 -1959.2315 Loop time of 38.1494 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.597 hours/ns, 26.213 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.838 | 37.838 | 37.838 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067846 | 0.067846 | 0.067846 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22297 | 0.22297 | 0.22297 | 0.0 | 0.58 Other | | 0.02084 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577458 ave 577458 max 577458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577458 Ave neighs/atom = 144.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207446241453, Press = 2.05230810535067 Setting up Verlet run ... Unit style : metal Current step : 453000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 453000 -8896.649 -8896.649 -9039.0532 -9039.0532 275.49057 275.49057 90444.283 90444.283 -1959.2315 -1959.2315 454000 -8893.8041 -8893.8041 -9034.9154 -9034.9154 272.98947 272.98947 90438.762 90438.762 2033.5309 2033.5309 Loop time of 37.503 on 1 procs for 1000 steps with 4000 atoms Performance: 2.304 ns/day, 10.417 hours/ns, 26.665 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.158 | 37.158 | 37.158 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060027 | 0.060027 | 0.060027 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24402 | 0.24402 | 0.24402 | 0.0 | 0.65 Other | | 0.04104 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577092 ave 577092 max 577092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577092 Ave neighs/atom = 144.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206608889973, Press = 2.06415473411477 Setting up Verlet run ... Unit style : metal Current step : 454000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 454000 -8893.8041 -8893.8041 -9034.9154 -9034.9154 272.98947 272.98947 90438.762 90438.762 2033.5309 2033.5309 455000 -8897.7502 -8897.7502 -9037.949 -9037.949 271.22398 271.22398 90495.406 90495.406 -354.62455 -354.62455 Loop time of 36.2323 on 1 procs for 1000 steps with 4000 atoms Performance: 2.385 ns/day, 10.065 hours/ns, 27.600 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.92 | 35.92 | 35.92 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048159 | 0.048159 | 0.048159 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24335 | 0.24335 | 0.24335 | 0.0 | 0.67 Other | | 0.02069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577284 ave 577284 max 577284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577284 Ave neighs/atom = 144.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203409211812, Press = 2.00449060249652 Setting up Verlet run ... Unit style : metal Current step : 455000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 455000 -8897.7502 -8897.7502 -9037.949 -9037.949 271.22398 271.22398 90495.406 90495.406 -354.62455 -354.62455 456000 -8890.6515 -8890.6515 -9036.4226 -9036.4226 282.004 282.004 90421.381 90421.381 -1078.7214 -1078.7214 Loop time of 34.9915 on 1 procs for 1000 steps with 4000 atoms Performance: 2.469 ns/day, 9.720 hours/ns, 28.578 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.526 | 34.526 | 34.526 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078349 | 0.078349 | 0.078349 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36657 | 0.36657 | 0.36657 | 0.0 | 1.05 Other | | 0.02099 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577114 ave 577114 max 577114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577114 Ave neighs/atom = 144.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204926399928, Press = 2.13795900592443 Setting up Verlet run ... Unit style : metal Current step : 456000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 456000 -8890.6515 -8890.6515 -9036.4226 -9036.4226 282.004 282.004 90421.381 90421.381 -1078.7214 -1078.7214 457000 -8898.0476 -8898.0476 -9036.3527 -9036.3527 267.56058 267.56058 90357.337 90357.337 -1572.3955 -1572.3955 Loop time of 33.5475 on 1 procs for 1000 steps with 4000 atoms Performance: 2.575 ns/day, 9.319 hours/ns, 29.808 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.234 | 33.234 | 33.234 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048282 | 0.048282 | 0.048282 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24399 | 0.24399 | 0.24399 | 0.0 | 0.73 Other | | 0.02073 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577344 ave 577344 max 577344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577344 Ave neighs/atom = 144.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207181872615, Press = 2.08073754782016 Setting up Verlet run ... Unit style : metal Current step : 457000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 457000 -8898.0476 -8898.0476 -9036.3527 -9036.3527 267.56058 267.56058 90357.337 90357.337 -1572.3955 -1572.3955 458000 -8892.9176 -8892.9176 -9035.5402 -9035.5402 275.91307 275.91307 90493.185 90493.185 -2086.1854 -2086.1854 Loop time of 36.9931 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.276 hours/ns, 27.032 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.506 | 36.506 | 36.506 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068918 | 0.068918 | 0.068918 | 0.0 | 0.19 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.37682 | 0.37682 | 0.37682 | 0.0 | 1.02 Other | | 0.04134 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578106 ave 578106 max 578106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578106 Ave neighs/atom = 144.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209148183165, Press = 2.08250602040617 Setting up Verlet run ... Unit style : metal Current step : 458000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 458000 -8892.9176 -8892.9176 -9035.5402 -9035.5402 275.91307 275.91307 90493.185 90493.185 -2086.1854 -2086.1854 459000 -8897.8928 -8897.8928 -9038.5157 -9038.5157 272.04446 272.04446 90418.21 90418.21 2222.7548 2222.7548 Loop time of 36.6025 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.167 hours/ns, 27.321 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.223 | 36.223 | 36.223 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068498 | 0.068498 | 0.068498 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29059 | 0.29059 | 0.29059 | 0.0 | 0.79 Other | | 0.02069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577092 ave 577092 max 577092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577092 Ave neighs/atom = 144.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212510143234, Press = 2.10382284628359 Setting up Verlet run ... Unit style : metal Current step : 459000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 459000 -8897.8928 -8897.8928 -9038.5157 -9038.5157 272.04446 272.04446 90418.21 90418.21 2222.7548 2222.7548 460000 -8895.9842 -8895.9842 -9037.1994 -9037.1994 273.19039 273.19039 90415.63 90415.63 1843.858 1843.858 Loop time of 30.5433 on 1 procs for 1000 steps with 4000 atoms Performance: 2.829 ns/day, 8.484 hours/ns, 32.740 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.2 | 30.2 | 30.2 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098604 | 0.098604 | 0.098604 | 0.0 | 0.32 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20315 | 0.20315 | 0.20315 | 0.0 | 0.67 Other | | 0.04107 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577364 ave 577364 max 577364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577364 Ave neighs/atom = 144.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214717824514, Press = 2.08209786593196 Setting up Verlet run ... Unit style : metal Current step : 460000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 460000 -8895.9842 -8895.9842 -9037.1994 -9037.1994 273.19039 273.19039 90415.63 90415.63 1843.858 1843.858 461000 -8899.1713 -8899.1713 -9042.2679 -9042.2679 276.83016 276.83016 90455.527 90455.527 -3799.1786 -3799.1786 Loop time of 30.8493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.569 hours/ns, 32.416 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.566 | 30.566 | 30.566 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048636 | 0.048636 | 0.048636 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16377 | 0.16377 | 0.16377 | 0.0 | 0.53 Other | | 0.07106 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577636 ave 577636 max 577636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577636 Ave neighs/atom = 144.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217637284212, Press = 2.0909428942647 Setting up Verlet run ... Unit style : metal Current step : 461000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 461000 -8899.1713 -8899.1713 -9042.2679 -9042.2679 276.83016 276.83016 90455.527 90455.527 -3799.1786 -3799.1786 462000 -8900.009 -8900.009 -9040.2345 -9040.2345 271.27563 271.27563 90424.629 90424.629 -148.21833 -148.21833 Loop time of 39.8965 on 1 procs for 1000 steps with 4000 atoms Performance: 2.166 ns/day, 11.082 hours/ns, 25.065 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.543 | 39.543 | 39.543 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048066 | 0.048066 | 0.048066 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2849 | 0.2849 | 0.2849 | 0.0 | 0.71 Other | | 0.02081 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577380 ave 577380 max 577380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577380 Ave neighs/atom = 144.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220093434549, Press = 2.04121893006455 Setting up Verlet run ... Unit style : metal Current step : 462000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 462000 -8900.009 -8900.009 -9040.2345 -9040.2345 271.27563 271.27563 90424.629 90424.629 -148.21833 -148.21833 463000 -8900.2368 -8900.2368 -9039.221 -9039.221 268.87445 268.87445 90422.516 90422.516 -2073.181 -2073.181 Loop time of 40.5353 on 1 procs for 1000 steps with 4000 atoms Performance: 2.131 ns/day, 11.260 hours/ns, 24.670 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.144 | 40.144 | 40.144 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067664 | 0.067664 | 0.067664 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26299 | 0.26299 | 0.26299 | 0.0 | 0.65 Other | | 0.06055 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577448 ave 577448 max 577448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577448 Ave neighs/atom = 144.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221852470931, Press = 2.03826966173836 Setting up Verlet run ... Unit style : metal Current step : 463000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 463000 -8900.2368 -8900.2368 -9039.221 -9039.221 268.87445 268.87445 90422.516 90422.516 -2073.181 -2073.181 464000 -8895.3699 -8895.3699 -9037.59 -9037.59 275.13452 275.13452 90399.165 90399.165 -528.86868 -528.86868 Loop time of 43.9339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.204 hours/ns, 22.761 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.524 | 43.524 | 43.524 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046698 | 0.046698 | 0.046698 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32263 | 0.32263 | 0.32263 | 0.0 | 0.73 Other | | 0.04063 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577348 ave 577348 max 577348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577348 Ave neighs/atom = 144.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219966118797, Press = 2.09073756546961 Setting up Verlet run ... Unit style : metal Current step : 464000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 464000 -8895.3699 -8895.3699 -9037.59 -9037.59 275.13452 275.13452 90399.165 90399.165 -528.86868 -528.86868 465000 -8900.0906 -8900.0906 -9040.3728 -9040.3728 271.38548 271.38548 90460.274 90460.274 -672.32715 -672.32715 Loop time of 44.2493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.291 hours/ns, 22.599 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.8 | 43.8 | 43.8 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067118 | 0.067118 | 0.067118 | 0.0 | 0.15 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.32124 | 0.32124 | 0.32124 | 0.0 | 0.73 Other | | 0.06054 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577572 ave 577572 max 577572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577572 Ave neighs/atom = 144.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218414275356, Press = 2.08328446854366 Setting up Verlet run ... Unit style : metal Current step : 465000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 465000 -8900.0906 -8900.0906 -9040.3728 -9040.3728 271.38548 271.38548 90460.274 90460.274 -672.32715 -672.32715 466000 -8893.9425 -8893.9425 -9039.2946 -9039.2946 281.19352 281.19352 90454.08 90454.08 815.22293 815.22293 Loop time of 44.483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.356 hours/ns, 22.481 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.932 | 43.932 | 43.932 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087256 | 0.087256 | 0.087256 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40273 | 0.40273 | 0.40273 | 0.0 | 0.91 Other | | 0.06068 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577378 ave 577378 max 577378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577378 Ave neighs/atom = 144.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221351636543, Press = 2.00604929994865 Setting up Verlet run ... Unit style : metal Current step : 466000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 466000 -8893.9425 -8893.9425 -9039.2946 -9039.2946 281.19352 281.19352 90454.08 90454.08 815.22293 815.22293 467000 -8900.8225 -8900.8225 -9041.419 -9041.419 271.99361 271.99361 90382.218 90382.218 343.98374 343.98374 Loop time of 44.3862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.330 hours/ns, 22.530 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.997 | 43.997 | 43.997 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066998 | 0.066998 | 0.066998 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30164 | 0.30164 | 0.30164 | 0.0 | 0.68 Other | | 0.02037 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577340 ave 577340 max 577340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577340 Ave neighs/atom = 144.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222854063558, Press = 2.01151095228703 Setting up Verlet run ... Unit style : metal Current step : 467000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 467000 -8900.8225 -8900.8225 -9041.419 -9041.419 271.99361 271.99361 90382.218 90382.218 343.98374 343.98374 468000 -8895.7518 -8895.7518 -9039.6492 -9039.6492 278.37923 278.37923 90458.137 90458.137 -1084.756 -1084.756 Loop time of 43.208 on 1 procs for 1000 steps with 4000 atoms Performance: 2.000 ns/day, 12.002 hours/ns, 23.144 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.819 | 42.819 | 42.819 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067296 | 0.067296 | 0.067296 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30081 | 0.30081 | 0.30081 | 0.0 | 0.70 Other | | 0.02057 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577798 ave 577798 max 577798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577798 Ave neighs/atom = 144.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221877656373, Press = 2.07957515571365 Setting up Verlet run ... Unit style : metal Current step : 468000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 468000 -8895.7518 -8895.7518 -9039.6492 -9039.6492 278.37923 278.37923 90458.137 90458.137 -1084.756 -1084.756 469000 -8899.9077 -8899.9077 -9041.0207 -9041.0207 272.99267 272.99267 90380.457 90380.457 12.333902 12.333902 Loop time of 41.715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.587 hours/ns, 23.972 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.124 | 41.124 | 41.124 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12766 | 0.12766 | 0.12766 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44215 | 0.44215 | 0.44215 | 0.0 | 1.06 Other | | 0.0207 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577042 ave 577042 max 577042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577042 Ave neighs/atom = 144.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.226063254657, Press = 1.94821606920275 Setting up Verlet run ... Unit style : metal Current step : 469000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 469000 -8899.9077 -8899.9077 -9041.0207 -9041.0207 272.99267 272.99267 90380.457 90380.457 12.333902 12.333902 470000 -8896.0739 -8896.0739 -9039.0565 -9039.0565 276.60959 276.60959 90414.29 90414.29 1644.7598 1644.7598 Loop time of 40.8788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.114 ns/day, 11.355 hours/ns, 24.463 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.328 | 40.328 | 40.328 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18762 | 0.18762 | 0.18762 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32257 | 0.32257 | 0.32257 | 0.0 | 0.79 Other | | 0.04046 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577910 ave 577910 max 577910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577910 Ave neighs/atom = 144.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.225062909238, Press = 2.02719969253957 Setting up Verlet run ... Unit style : metal Current step : 470000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 470000 -8896.0739 -8896.0739 -9039.0565 -9039.0565 276.60959 276.60959 90414.29 90414.29 1644.7598 1644.7598 471000 -8899.4939 -8899.4939 -9039.4507 -9039.4507 270.75595 270.75595 90401.668 90401.668 439.49651 439.49651 Loop time of 44.3182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.311 hours/ns, 22.564 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.737 | 43.737 | 43.737 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086502 | 0.086502 | 0.086502 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43434 | 0.43434 | 0.43434 | 0.0 | 0.98 Other | | 0.06006 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577572 ave 577572 max 577572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577572 Ave neighs/atom = 144.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222062617107, Press = 2.01091845955336 Setting up Verlet run ... Unit style : metal Current step : 471000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 471000 -8899.4939 -8899.4939 -9039.4507 -9039.4507 270.75595 270.75595 90401.668 90401.668 439.49651 439.49651 472000 -8898.4031 -8898.4031 -9039.2484 -9039.2484 272.47466 272.47466 90430.705 90430.705 1344.9511 1344.9511 Loop time of 44.1303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.258 hours/ns, 22.660 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.613 | 43.613 | 43.613 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15657 | 0.15657 | 0.15657 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32073 | 0.32073 | 0.32073 | 0.0 | 0.73 Other | | 0.04037 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577844 ave 577844 max 577844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577844 Ave neighs/atom = 144.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219760662618, Press = 2.0540062538819 Setting up Verlet run ... Unit style : metal Current step : 472000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 472000 -8898.4031 -8898.4031 -9039.2484 -9039.2484 272.47466 272.47466 90430.705 90430.705 1344.9511 1344.9511 473000 -8898.9232 -8898.9232 -9039.8047 -9039.8047 272.5448 272.5448 90350.333 90350.333 -370.64599 -370.64599 Loop time of 43.7156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.976 ns/day, 12.143 hours/ns, 22.875 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.369 | 43.369 | 43.369 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086075 | 0.086075 | 0.086075 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22005 | 0.22005 | 0.22005 | 0.0 | 0.50 Other | | 0.04095 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577578 ave 577578 max 577578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577578 Ave neighs/atom = 144.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219213570409, Press = 1.98828587763731 Setting up Verlet run ... Unit style : metal Current step : 473000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 473000 -8898.9232 -8898.9232 -9039.8047 -9039.8047 272.5448 272.5448 90350.333 90350.333 -370.64599 -370.64599 474000 -8897.0156 -8897.0156 -9038.7005 -9038.7005 274.09909 274.09909 90409.25 90409.25 351.65399 351.65399 Loop time of 43.3443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.040 hours/ns, 23.071 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.917 | 42.917 | 42.917 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066303 | 0.066303 | 0.066303 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34041 | 0.34041 | 0.34041 | 0.0 | 0.79 Other | | 0.0201 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578092 ave 578092 max 578092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578092 Ave neighs/atom = 144.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222194415759, Press = 1.9920554243727 Setting up Verlet run ... Unit style : metal Current step : 474000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 474000 -8897.0156 -8897.0156 -9038.7005 -9038.7005 274.09909 274.09909 90409.25 90409.25 351.65399 351.65399 475000 -8898.3296 -8898.3296 -9039.1347 -9039.1347 272.39691 272.39691 90377.928 90377.928 968.08961 968.08961 Loop time of 47.7083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.811 ns/day, 13.252 hours/ns, 20.961 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.247 | 47.247 | 47.247 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12641 | 0.12641 | 0.12641 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29498 | 0.29498 | 0.29498 | 0.0 | 0.62 Other | | 0.04019 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577724 ave 577724 max 577724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577724 Ave neighs/atom = 144.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223263452824, Press = 2.02350609091331 Setting up Verlet run ... Unit style : metal Current step : 475000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 475000 -8898.3296 -8898.3296 -9039.1347 -9039.1347 272.39691 272.39691 90377.928 90377.928 968.08961 968.08961 476000 -8896.1417 -8896.1417 -9039.1814 -9039.1814 276.72 276.72 90430.508 90430.508 3144.3212 3144.3212 Loop time of 51.4346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.287 hours/ns, 19.442 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 | 50.808 | 50.808 | 50.808 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.45973 | 0.45973 | 0.45973 | 0.0 | 0.89 Other | | 0.06005 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578122 ave 578122 max 578122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578122 Ave neighs/atom = 144.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.227505747652, Press = 2.03584044391177 Setting up Verlet run ... Unit style : metal Current step : 476000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 476000 -8896.1417 -8896.1417 -9039.1814 -9039.1814 276.72 276.72 90430.508 90430.508 3144.3212 3144.3212 477000 -8898.2962 -8898.2962 -9039.8523 -9039.8523 273.84996 273.84996 90449.983 90449.983 1264.154 1264.154 Loop time of 48.5143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.476 hours/ns, 20.612 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 | 48.13 | 48.13 | 48.13 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065869 | 0.065869 | 0.065869 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25879 | 0.25879 | 0.25879 | 0.0 | 0.53 Other | | 0.06013 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577340 ave 577340 max 577340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577340 Ave neighs/atom = 144.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.227826026023, Press = 2.03265390233275 Setting up Verlet run ... Unit style : metal Current step : 477000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 477000 -8898.2962 -8898.2962 -9039.8523 -9039.8523 273.84996 273.84996 90449.983 90449.983 1264.154 1264.154 478000 -8900.3903 -8900.3903 -9041.9304 -9041.9304 273.81901 273.81901 90401.281 90401.281 985.94265 985.94265 Loop time of 49.2187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.672 hours/ns, 20.317 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 | 48.753 | 48.753 | 48.753 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10649 | 0.10649 | 0.10649 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3189 | 0.3189 | 0.3189 | 0.0 | 0.65 Other | | 0.03993 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577188 ave 577188 max 577188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577188 Ave neighs/atom = 144.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.226799446761, Press = 2.00945641220842 Setting up Verlet run ... Unit style : metal Current step : 478000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 478000 -8900.3903 -8900.3903 -9041.9304 -9041.9304 273.81901 273.81901 90401.281 90401.281 985.94265 985.94265 479000 -8898.2468 -8898.2468 -9041.4994 -9041.4994 277.13194 277.13194 90415.105 90415.105 1830.6209 1830.6209 Loop time of 50.7476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.097 hours/ns, 19.705 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.212 | 50.212 | 50.212 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15731 | 0.15731 | 0.15731 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35859 | 0.35859 | 0.35859 | 0.0 | 0.71 Other | | 0.02001 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577608 ave 577608 max 577608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577608 Ave neighs/atom = 144.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.227703001394, Press = 1.99795668537645 Setting up Verlet run ... Unit style : metal Current step : 479000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 479000 -8898.2468 -8898.2468 -9041.4994 -9041.4994 277.13194 277.13194 90415.105 90415.105 1830.6209 1830.6209 480000 -8897.1491 -8897.1491 -9040.4243 -9040.4243 277.17571 277.17571 90341.831 90341.831 2211.0946 2211.0946 Loop time of 47.2817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.134 hours/ns, 21.150 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.858 | 46.858 | 46.858 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14588 | 0.14588 | 0.14588 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23824 | 0.23824 | 0.23824 | 0.0 | 0.50 Other | | 0.03983 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577616 ave 577616 max 577616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577616 Ave neighs/atom = 144.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22726264872, Press = 1.9851723022136 Setting up Verlet run ... Unit style : metal Current step : 480000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 480000 -8897.1491 -8897.1491 -9040.4243 -9040.4243 277.17571 277.17571 90341.831 90341.831 2211.0946 2211.0946 481000 -8896.0491 -8896.0491 -9037.3995 -9037.3995 273.45203 273.45203 90427.037 90427.037 668.86343 668.86343 Loop time of 47.9645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.323 hours/ns, 20.849 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.494 | 47.494 | 47.494 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065983 | 0.065983 | 0.065983 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34441 | 0.34441 | 0.34441 | 0.0 | 0.72 Other | | 0.06018 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578280 ave 578280 max 578280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578280 Ave neighs/atom = 144.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.231955882555, Press = 1.99573228163658 Setting up Verlet run ... Unit style : metal Current step : 481000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 481000 -8896.0491 -8896.0491 -9037.3995 -9037.3995 273.45203 273.45203 90427.037 90427.037 668.86343 668.86343 482000 -8899.6506 -8899.6506 -9041.8612 -9041.8612 275.11608 275.11608 90480.082 90480.082 -2121.8882 -2121.8882 Loop time of 46.3482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.875 hours/ns, 21.576 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.943 | 45.943 | 45.943 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25927 | 0.25927 | 0.25927 | 0.0 | 0.56 Other | | 0.04006 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577708 ave 577708 max 577708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577708 Ave neighs/atom = 144.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.233556565308, Press = 1.93013648178089 Setting up Verlet run ... Unit style : metal Current step : 482000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 482000 -8899.6506 -8899.6506 -9041.8612 -9041.8612 275.11608 275.11608 90480.082 90480.082 -2121.8882 -2121.8882 483000 -8898.3029 -8898.3029 -9041.2759 -9041.2759 276.59107 276.59107 90489.151 90489.151 -1202.7124 -1202.7124 Loop time of 45.5147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.643 hours/ns, 21.971 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 | 45.087 | 45.087 | 45.087 | 0.0 | 99.06 Neigh | 0.019128 | 0.019128 | 0.019128 | 0.0 | 0.04 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24944 | 0.24944 | 0.24944 | 0.0 | 0.55 Other | | 0.03994 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577402 ave 577402 max 577402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577402 Ave neighs/atom = 144.351 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.236524028571, Press = 1.92458662918841 Setting up Verlet run ... Unit style : metal Current step : 483000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 483000 -8898.3029 -8898.3029 -9041.2759 -9041.2759 276.59107 276.59107 90489.151 90489.151 -1202.7124 -1202.7124 484000 -8901.3934 -8901.3934 -9041.8371 -9041.8371 271.69796 271.69796 90382.514 90382.514 1630.4297 1630.4297 Loop time of 43.6374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.121 hours/ns, 22.916 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.982 | 42.982 | 42.982 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20634 | 0.20634 | 0.20634 | 0.0 | 0.47 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36828 | 0.36828 | 0.36828 | 0.0 | 0.84 Other | | 0.0803 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576878 ave 576878 max 576878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576878 Ave neighs/atom = 144.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.235740368604, Press = 2.00409962282997 Setting up Verlet run ... Unit style : metal Current step : 484000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 484000 -8901.3934 -8901.3934 -9041.8371 -9041.8371 271.69796 271.69796 90382.514 90382.514 1630.4297 1630.4297 485000 -8893.2025 -8893.2025 -9035.168 -9035.168 274.64184 274.64184 90456.922 90456.922 -1116.2824 -1116.2824 Loop time of 42.0047 on 1 procs for 1000 steps with 4000 atoms Performance: 2.057 ns/day, 11.668 hours/ns, 23.807 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.638 | 41.638 | 41.638 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046289 | 0.046289 | 0.046289 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29967 | 0.29967 | 0.29967 | 0.0 | 0.71 Other | | 0.02041 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577748 ave 577748 max 577748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577748 Ave neighs/atom = 144.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.237948604955, Press = 1.91743500094659 Setting up Verlet run ... Unit style : metal Current step : 485000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 485000 -8893.2025 -8893.2025 -9035.168 -9035.168 274.64184 274.64184 90456.922 90456.922 -1116.2824 -1116.2824 486000 -8900.9027 -8900.9027 -9039.773 -9039.773 268.65406 268.65406 90461.111 90461.111 2452.5946 2452.5946 Loop time of 39.174 on 1 procs for 1000 steps with 4000 atoms Performance: 2.206 ns/day, 10.882 hours/ns, 25.527 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.767 | 38.767 | 38.767 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25987 | 0.25987 | 0.25987 | 0.0 | 0.66 Other | | 0.04054 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576860 ave 576860 max 576860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576860 Ave neighs/atom = 144.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.23902749089, Press = 1.99925253039873 Setting up Verlet run ... Unit style : metal Current step : 486000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 486000 -8900.9027 -8900.9027 -9039.773 -9039.773 268.65406 268.65406 90461.111 90461.111 2452.5946 2452.5946 487000 -8894.3786 -8894.3786 -9038.4421 -9038.4421 278.70055 278.70055 90490.339 90490.339 -2020.9116 -2020.9116 Loop time of 35.8948 on 1 procs for 1000 steps with 4000 atoms Performance: 2.407 ns/day, 9.971 hours/ns, 27.859 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.42 | 35.42 | 35.42 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13664 | 0.13664 | 0.13664 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29851 | 0.29851 | 0.29851 | 0.0 | 0.83 Other | | 0.04004 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577312 ave 577312 max 577312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577312 Ave neighs/atom = 144.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.241912951461, Press = 1.92698155325441 Setting up Verlet run ... Unit style : metal Current step : 487000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 487000 -8894.3786 -8894.3786 -9038.4421 -9038.4421 278.70055 278.70055 90490.339 90490.339 -2020.9116 -2020.9116 488000 -8897.9517 -8897.9517 -9037.0948 -9037.0948 269.18176 269.18176 90488.82 90488.82 968.62398 968.62398 Loop time of 41.4702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.083 ns/day, 11.519 hours/ns, 24.114 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.144 | 41.144 | 41.144 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10684 | 0.10684 | 0.10684 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19957 | 0.19957 | 0.19957 | 0.0 | 0.48 Other | | 0.02013 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576892 ave 576892 max 576892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576892 Ave neighs/atom = 144.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.240198182825, Press = 1.93073053547247 Setting up Verlet run ... Unit style : metal Current step : 488000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 488000 -8897.9517 -8897.9517 -9037.0948 -9037.0948 269.18176 269.18176 90488.82 90488.82 968.62398 968.62398 489000 -8898.5864 -8898.5864 -9038.064 -9038.064 269.82888 269.82888 90486.564 90486.564 1599.4027 1599.4027 Loop time of 34.9182 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.700 hours/ns, 28.638 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.535 | 34.535 | 34.535 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066507 | 0.066507 | 0.066507 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2768 | 0.2768 | 0.2768 | 0.0 | 0.79 Other | | 0.04031 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576858 ave 576858 max 576858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576858 Ave neighs/atom = 144.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.238614242846, Press = 1.88494910471928 Setting up Verlet run ... Unit style : metal Current step : 489000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 489000 -8898.5864 -8898.5864 -9038.064 -9038.064 269.82888 269.82888 90486.564 90486.564 1599.4027 1599.4027 490000 -8895.1621 -8895.1621 -9035.0545 -9035.0545 270.63149 270.63149 90566.053 90566.053 -861.97376 -861.97376 Loop time of 34.7269 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.646 hours/ns, 28.796 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.319 | 34.319 | 34.319 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067059 | 0.067059 | 0.067059 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32057 | 0.32057 | 0.32057 | 0.0 | 0.92 Other | | 0.02038 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577418 ave 577418 max 577418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577418 Ave neighs/atom = 144.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.237349545213, Press = 1.95720553144757 Setting up Verlet run ... Unit style : metal Current step : 490000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 490000 -8895.1621 -8895.1621 -9035.0545 -9035.0545 270.63149 270.63149 90566.053 90566.053 -861.97376 -861.97376 491000 -8899.2919 -8899.2919 -9040.3171 -9040.3171 272.82279 272.82279 90436.701 90436.701 1344.9025 1344.9025 Loop time of 31.6154 on 1 procs for 1000 steps with 4000 atoms Performance: 2.733 ns/day, 8.782 hours/ns, 31.630 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.248 | 31.248 | 31.248 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0465 | 0.0465 | 0.0465 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24073 | 0.24073 | 0.24073 | 0.0 | 0.76 Other | | 0.08052 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576372 ave 576372 max 576372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576372 Ave neighs/atom = 144.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.2390298715, Press = 1.94999966851538 Setting up Verlet run ... Unit style : metal Current step : 491000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 491000 -8899.2919 -8899.2919 -9040.3171 -9040.3171 272.82279 272.82279 90436.701 90436.701 1344.9025 1344.9025 492000 -8895.4284 -8895.4284 -9038.8327 -9038.8327 277.42534 277.42534 90540.438 90540.438 -607.64309 -607.64309 Loop time of 30.8132 on 1 procs for 1000 steps with 4000 atoms Performance: 2.804 ns/day, 8.559 hours/ns, 32.454 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.444 | 30.444 | 30.444 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046988 | 0.046988 | 0.046988 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29034 | 0.29034 | 0.29034 | 0.0 | 0.94 Other | | 0.03175 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577566 ave 577566 max 577566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577566 Ave neighs/atom = 144.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.240032867059, Press = 1.91434955381125 Setting up Verlet run ... Unit style : metal Current step : 492000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 492000 -8895.4284 -8895.4284 -9038.8327 -9038.8327 277.42534 277.42534 90540.438 90540.438 -607.64309 -607.64309 493000 -8895.8114 -8895.8114 -9039.1028 -9039.1028 277.20703 277.20703 90507.616 90507.616 2913.221 2913.221 Loop time of 32.9573 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.155 hours/ns, 30.342 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.633 | 32.633 | 32.633 | 0.0 | 99.02 Neigh | 0.014732 | 0.014732 | 0.014732 | 0.0 | 0.04 Comm | 0.04743 | 0.04743 | 0.04743 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2216 | 0.2216 | 0.2216 | 0.0 | 0.67 Other | | 0.04038 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577464 ave 577464 max 577464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577464 Ave neighs/atom = 144.366 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.238943188829, Press = 1.9735803708169 Setting up Verlet run ... Unit style : metal Current step : 493000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 493000 -8895.8114 -8895.8114 -9039.1028 -9039.1028 277.20703 277.20703 90507.616 90507.616 2913.221 2913.221 494000 -8900.5531 -8900.5531 -9042.0141 -9042.0141 273.66587 273.66587 90415.368 90415.368 4826.6647 4826.6647 Loop time of 29.788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.901 ns/day, 8.274 hours/ns, 33.571 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.459 | 29.459 | 29.459 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067215 | 0.067215 | 0.067215 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2414 | 0.2414 | 0.2414 | 0.0 | 0.81 Other | | 0.02037 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576744 ave 576744 max 576744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576744 Ave neighs/atom = 144.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.239873348887, Press = 1.99064267201937 Setting up Verlet run ... Unit style : metal Current step : 494000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 494000 -8900.5531 -8900.5531 -9042.0141 -9042.0141 273.66587 273.66587 90415.368 90415.368 4826.6647 4826.6647 495000 -8899.487 -8899.487 -9043.1919 -9043.1919 278.00676 278.00676 90413.319 90413.319 130.00315 130.00315 Loop time of 30.316 on 1 procs for 1000 steps with 4000 atoms Performance: 2.850 ns/day, 8.421 hours/ns, 32.986 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.008 | 30.008 | 30.008 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067224 | 0.067224 | 0.067224 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22034 | 0.22034 | 0.22034 | 0.0 | 0.73 Other | | 0.02038 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577472 ave 577472 max 577472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577472 Ave neighs/atom = 144.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.242013786239, Press = 1.93989346184177 Setting up Verlet run ... Unit style : metal Current step : 495000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 495000 -8899.487 -8899.487 -9043.1919 -9043.1919 278.00676 278.00676 90413.319 90413.319 130.00315 130.00315 496000 -8899.5701 -8899.5701 -9041.356 -9041.356 274.29444 274.29444 90530.044 90530.044 -2103.5104 -2103.5104 Loop time of 31.6575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.729 ns/day, 8.794 hours/ns, 31.588 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.388 | 31.388 | 31.388 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047304 | 0.047304 | 0.047304 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18195 | 0.18195 | 0.18195 | 0.0 | 0.57 Other | | 0.04053 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577796 ave 577796 max 577796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577796 Ave neighs/atom = 144.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.240872275952, Press = 1.87371678369032 Setting up Verlet run ... Unit style : metal Current step : 496000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 496000 -8899.5701 -8899.5701 -9041.356 -9041.356 274.29444 274.29444 90530.044 90530.044 -2103.5104 -2103.5104 497000 -8902.5812 -8902.5812 -9043.0679 -9043.0679 271.781 271.781 90555.634 90555.634 -3512.5694 -3512.5694 Loop time of 28.7095 on 1 procs for 1000 steps with 4000 atoms Performance: 3.009 ns/day, 7.975 hours/ns, 34.832 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.39 | 28.39 | 28.39 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067523 | 0.067523 | 0.067523 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21129 | 0.21129 | 0.21129 | 0.0 | 0.74 Other | | 0.04056 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576534 ave 576534 max 576534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576534 Ave neighs/atom = 144.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.239523136818, Press = 1.87366703580167 Setting up Verlet run ... Unit style : metal Current step : 497000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 497000 -8902.5812 -8902.5812 -9043.0679 -9043.0679 271.781 271.781 90555.634 90555.634 -3512.5694 -3512.5694 498000 -8903.5555 -8903.5555 -9042.9753 -9042.9753 269.71711 269.71711 90542.547 90542.547 -117.86622 -117.86622 Loop time of 31.3863 on 1 procs for 1000 steps with 4000 atoms Performance: 2.753 ns/day, 8.718 hours/ns, 31.861 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.072 | 31.072 | 31.072 | 0.0 | 99.00 Neigh | 0.039104 | 0.039104 | 0.039104 | 0.0 | 0.12 Comm | 0.047601 | 0.047601 | 0.047601 | 0.0 | 0.15 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20705 | 0.20705 | 0.20705 | 0.0 | 0.66 Other | | 0.02033 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576734 ave 576734 max 576734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576734 Ave neighs/atom = 144.184 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.237640103971, Press = 1.85094149514998 Setting up Verlet run ... Unit style : metal Current step : 498000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 498000 -8903.5555 -8903.5555 -9042.9753 -9042.9753 269.71711 269.71711 90542.547 90542.547 -117.86622 -117.86622 499000 -8897.6331 -8897.6331 -9041.9499 -9041.9499 279.19073 279.19073 90504.506 90504.506 610.94452 610.94452 Loop time of 38.5012 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.695 hours/ns, 25.973 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.057 | 38.057 | 38.057 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067426 | 0.067426 | 0.067426 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31658 | 0.31658 | 0.31658 | 0.0 | 0.82 Other | | 0.06063 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576902 ave 576902 max 576902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576902 Ave neighs/atom = 144.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234207785584, Press = 1.95766883941806 Setting up Verlet run ... Unit style : metal Current step : 499000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 499000 -8897.6331 -8897.6331 -9041.9499 -9041.9499 279.19073 279.19073 90504.506 90504.506 610.94452 610.94452 500000 -8900.4448 -8900.4448 -9041.1533 -9041.1533 272.21007 272.21007 90489.891 90489.891 -945.18337 -945.18337 Loop time of 38.5008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.695 hours/ns, 25.973 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.131 | 38.131 | 38.131 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14735 | 0.14735 | 0.14735 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20201 | 0.20201 | 0.20201 | 0.0 | 0.52 Other | | 0.02053 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577230 ave 577230 max 577230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577230 Ave neighs/atom = 144.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.233590118532, Press = 1.89687546937901 Setting up Verlet run ... Unit style : metal Current step : 500000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 500000 -8900.4448 -8900.4448 -9041.1533 -9041.1533 272.21007 272.21007 90489.891 90489.891 -945.18337 -945.18337 501000 -8897.2933 -8897.2933 -9040.7081 -9040.7081 277.44563 277.44563 90517.38 90517.38 -985.64631 -985.64631 Loop time of 36.534 on 1 procs for 1000 steps with 4000 atoms Performance: 2.365 ns/day, 10.148 hours/ns, 27.372 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.224 | 36.224 | 36.224 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087476 | 0.087476 | 0.087476 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20218 | 0.20218 | 0.20218 | 0.0 | 0.55 Other | | 0.02064 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576920 ave 576920 max 576920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576920 Ave neighs/atom = 144.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.233067056378, Press = 1.93485556314704 Setting up Verlet run ... Unit style : metal Current step : 501000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 501000 -8897.2933 -8897.2933 -9040.7081 -9040.7081 277.44563 277.44563 90517.38 90517.38 -985.64631 -985.64631 502000 -8905.0711 -8905.0711 -9043.3187 -9043.3187 267.44934 267.44934 90536.953 90536.953 -957.01862 -957.01862 Loop time of 37.0936 on 1 procs for 1000 steps with 4000 atoms Performance: 2.329 ns/day, 10.304 hours/ns, 26.959 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.743 | 36.743 | 36.743 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22233 | 0.22233 | 0.22233 | 0.0 | 0.60 Other | | 0.02078 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576730 ave 576730 max 576730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576730 Ave neighs/atom = 144.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.232293658329, Press = 1.8798586419885 Setting up Verlet run ... Unit style : metal Current step : 502000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 502000 -8905.0711 -8905.0711 -9043.3187 -9043.3187 267.44934 267.44934 90536.953 90536.953 -957.01862 -957.01862 503000 -8898.1696 -8898.1696 -9040.276 -9040.276 274.91439 274.91439 90478.763 90478.763 191.59642 191.59642 Loop time of 33.8313 on 1 procs for 1000 steps with 4000 atoms Performance: 2.554 ns/day, 9.398 hours/ns, 29.558 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.462 | 33.462 | 33.462 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087273 | 0.087273 | 0.087273 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24164 | 0.24164 | 0.24164 | 0.0 | 0.71 Other | | 0.04062 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576910 ave 576910 max 576910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576910 Ave neighs/atom = 144.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.228810127103, Press = 1.90980056646951 Setting up Verlet run ... Unit style : metal Current step : 503000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 503000 -8898.1696 -8898.1696 -9040.276 -9040.276 274.91439 274.91439 90478.763 90478.763 191.59642 191.59642 504000 -8902.9755 -8902.9755 -9040.6028 -9040.6028 266.24925 266.24925 90536.672 90536.672 -1631.1778 -1631.1778 Loop time of 37.1182 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.311 hours/ns, 26.941 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.768 | 36.768 | 36.768 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067403 | 0.067403 | 0.067403 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26268 | 0.26268 | 0.26268 | 0.0 | 0.71 Other | | 0.0205 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577362 ave 577362 max 577362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577362 Ave neighs/atom = 144.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.228462739223, Press = 1.90173224820164 Setting up Verlet run ... Unit style : metal Current step : 504000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 504000 -8902.9755 -8902.9755 -9040.6028 -9040.6028 266.24925 266.24925 90536.672 90536.672 -1631.1778 -1631.1778 505000 -8901.8231 -8901.8231 -9043.3641 -9043.3641 273.82061 273.82061 90502.465 90502.465 1676.9579 1676.9579 Loop time of 36.7354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.352 ns/day, 10.204 hours/ns, 27.222 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.406 | 36.406 | 36.406 | 0.0 | 99.10 Neigh | 0.019091 | 0.019091 | 0.019091 | 0.0 | 0.05 Comm | 0.047606 | 0.047606 | 0.047606 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24175 | 0.24175 | 0.24175 | 0.0 | 0.66 Other | | 0.02055 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577220 ave 577220 max 577220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577220 Ave neighs/atom = 144.305 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.22724194028, Press = 1.86377063199788 Setting up Verlet run ... Unit style : metal Current step : 505000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 505000 -8901.8231 -8901.8231 -9043.3641 -9043.3641 273.82061 273.82061 90502.465 90502.465 1676.9579 1676.9579 506000 -8899.5651 -8899.5651 -9041.3641 -9041.3641 274.31971 274.31971 90551.407 90551.407 -1800.4825 -1800.4825 Loop time of 31.3175 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.699 hours/ns, 31.931 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.997 | 30.997 | 30.997 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069125 | 0.069125 | 0.069125 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23099 | 0.23099 | 0.23099 | 0.0 | 0.74 Other | | 0.02063 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577178 ave 577178 max 577178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577178 Ave neighs/atom = 144.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223620697142, Press = 1.83715167536207 Setting up Verlet run ... Unit style : metal Current step : 506000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 506000 -8899.5651 -8899.5651 -9041.3641 -9041.3641 274.31971 274.31971 90551.407 90551.407 -1800.4825 -1800.4825 507000 -8904.3388 -8904.3388 -9043.9176 -9043.9176 270.02454 270.02454 90461.3 90461.3 3426.6643 3426.6643 Loop time of 35.6721 on 1 procs for 1000 steps with 4000 atoms Performance: 2.422 ns/day, 9.909 hours/ns, 28.033 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.22 | 35.22 | 35.22 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14769 | 0.14769 | 0.14769 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26359 | 0.26359 | 0.26359 | 0.0 | 0.74 Other | | 0.04054 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576812 ave 576812 max 576812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576812 Ave neighs/atom = 144.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222338279137, Press = 1.92009027221217 Setting up Verlet run ... Unit style : metal Current step : 507000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 507000 -8904.3388 -8904.3388 -9043.9176 -9043.9176 270.02454 270.02454 90461.3 90461.3 3426.6643 3426.6643 508000 -8899.8995 -8899.8995 -9042.2669 -9042.2669 275.41931 275.41931 90566.029 90566.029 2730.8712 2730.8712 Loop time of 37.609 on 1 procs for 1000 steps with 4000 atoms Performance: 2.297 ns/day, 10.447 hours/ns, 26.589 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.267 | 37.267 | 37.267 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097462 | 0.097462 | 0.097462 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22353 | 0.22353 | 0.22353 | 0.0 | 0.59 Other | | 0.02088 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577416 ave 577416 max 577416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577416 Ave neighs/atom = 144.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221439113466, Press = 1.84925625376458 Setting up Verlet run ... Unit style : metal Current step : 508000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 508000 -8899.8995 -8899.8995 -9042.2669 -9042.2669 275.41931 275.41931 90566.029 90566.029 2730.8712 2730.8712 509000 -8901.1567 -8901.1567 -9043.0799 -9043.0799 274.56008 274.56008 90550.711 90550.711 -3086.8086 -3086.8086 Loop time of 35.7482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.417 ns/day, 9.930 hours/ns, 27.973 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.365 | 35.365 | 35.365 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087389 | 0.087389 | 0.087389 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27537 | 0.27537 | 0.27537 | 0.0 | 0.77 Other | | 0.02068 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576782 ave 576782 max 576782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576782 Ave neighs/atom = 144.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220462455169, Press = 1.88548991220895 Setting up Verlet run ... Unit style : metal Current step : 509000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 509000 -8901.1567 -8901.1567 -9043.0799 -9043.0799 274.56008 274.56008 90550.711 90550.711 -3086.8086 -3086.8086 510000 -8905.8926 -8905.8926 -9044.7437 -9044.7437 268.61695 268.61695 90577.15 90577.15 -2005.1037 -2005.1037 Loop time of 39.7603 on 1 procs for 1000 steps with 4000 atoms Performance: 2.173 ns/day, 11.045 hours/ns, 25.151 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.286 | 39.286 | 39.286 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32525 | 0.32525 | 0.32525 | 0.0 | 0.82 Other | | 0.0409 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576888 ave 576888 max 576888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576888 Ave neighs/atom = 144.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21997374588, Press = 1.85163143975286 Setting up Verlet run ... Unit style : metal Current step : 510000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 510000 -8905.8926 -8905.8926 -9044.7437 -9044.7437 268.61695 268.61695 90577.15 90577.15 -2005.1037 -2005.1037 511000 -8899.4495 -8899.4495 -9043.3975 -9043.3975 278.4771 278.4771 90579.052 90579.052 -1030.2644 -1030.2644 Loop time of 52.9624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.712 hours/ns, 18.881 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 | 52.472 | 52.472 | 52.472 | 0.0 | 99.07 Neigh | 0.038967 | 0.038967 | 0.038967 | 0.0 | 0.07 Comm | 0.048289 | 0.048289 | 0.048289 | 0.0 | 0.09 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.38281 | 0.38281 | 0.38281 | 0.0 | 0.72 Other | | 0.02074 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576964 ave 576964 max 576964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576964 Ave neighs/atom = 144.241 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.218379177238, Press = 1.8483761846238 Setting up Verlet run ... Unit style : metal Current step : 511000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 511000 -8899.4495 -8899.4495 -9043.3975 -9043.3975 278.4771 278.4771 90579.052 90579.052 -1030.2644 -1030.2644 512000 -8901.8321 -8901.8321 -9042.833 -9042.833 272.77584 272.77584 90562.476 90562.476 -593.42802 -593.42802 Loop time of 55.2413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.345 hours/ns, 18.102 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 | 54.644 | 54.644 | 54.644 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11231 | 0.11231 | 0.11231 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44676 | 0.44676 | 0.44676 | 0.0 | 0.81 Other | | 0.03777 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576506 ave 576506 max 576506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576506 Ave neighs/atom = 144.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217998543774, Press = 1.91380885987195 Setting up Verlet run ... Unit style : metal Current step : 512000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 512000 -8901.8321 -8901.8321 -9042.833 -9042.833 272.77584 272.77584 90562.476 90562.476 -593.42802 -593.42802 513000 -8902.7446 -8902.7446 -9044.1235 -9044.1235 273.50695 273.50695 90536.427 90536.427 -664.29511 -664.29511 Loop time of 50.794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.109 hours/ns, 19.687 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.216 | 50.216 | 50.216 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060137 | 0.060137 | 0.060137 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47707 | 0.47707 | 0.47707 | 0.0 | 0.94 Other | | 0.04087 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576524 ave 576524 max 576524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576524 Ave neighs/atom = 144.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216957851842, Press = 1.84689308771562 Setting up Verlet run ... Unit style : metal Current step : 513000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 513000 -8902.7446 -8902.7446 -9044.1235 -9044.1235 273.50695 273.50695 90536.427 90536.427 -664.29511 -664.29511 514000 -8902.0334 -8902.0334 -9043.6803 -9043.6803 274.0254 274.0254 90623.742 90623.742 -1944.3902 -1944.3902 Loop time of 50.1421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.723 ns/day, 13.928 hours/ns, 19.943 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 | 49.507 | 49.507 | 49.507 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10801 | 0.10801 | 0.10801 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42576 | 0.42576 | 0.42576 | 0.0 | 0.85 Other | | 0.101 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576766 ave 576766 max 576766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576766 Ave neighs/atom = 144.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214607348642, Press = 1.87953419979826 Setting up Verlet run ... Unit style : metal Current step : 514000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 514000 -8902.0334 -8902.0334 -9043.6803 -9043.6803 274.0254 274.0254 90623.742 90623.742 -1944.3902 -1944.3902 515000 -8905.5293 -8905.5293 -9045.7725 -9045.7725 271.30996 271.30996 90526.446 90526.446 -876.82341 -876.82341 Loop time of 46.9162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.032 hours/ns, 21.315 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.32 | 46.32 | 46.32 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12836 | 0.12836 | 0.12836 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40685 | 0.40685 | 0.40685 | 0.0 | 0.87 Other | | 0.06087 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576338 ave 576338 max 576338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576338 Ave neighs/atom = 144.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212246824529, Press = 1.86723350334788 Setting up Verlet run ... Unit style : metal Current step : 515000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 515000 -8905.5293 -8905.5293 -9045.7725 -9045.7725 271.30996 271.30996 90526.446 90526.446 -876.82341 -876.82341 516000 -8900.0656 -8900.0656 -9042.4345 -9042.4345 275.42234 275.42234 90486.658 90486.658 1342.2606 1342.2606 Loop time of 47.7536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.265 hours/ns, 20.941 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.061 | 47.061 | 47.061 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076865 | 0.076865 | 0.076865 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.55369 | 0.55369 | 0.55369 | 0.0 | 1.16 Other | | 0.06193 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576668 ave 576668 max 576668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576668 Ave neighs/atom = 144.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209756291603, Press = 1.86487550724384 Setting up Verlet run ... Unit style : metal Current step : 516000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 516000 -8900.0656 -8900.0656 -9042.4345 -9042.4345 275.42234 275.42234 90486.658 90486.658 1342.2606 1342.2606 517000 -8902.4224 -8902.4224 -9041.1694 -9041.1694 268.41542 268.41542 90510.393 90510.393 2239.7005 2239.7005 Loop time of 44.2546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.293 hours/ns, 22.597 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.722 | 43.722 | 43.722 | 0.0 | 98.80 Neigh | 0.038962 | 0.038962 | 0.038962 | 0.0 | 0.09 Comm | 0.048241 | 0.048241 | 0.048241 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42433 | 0.42433 | 0.42433 | 0.0 | 0.96 Other | | 0.02074 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576990 ave 576990 max 576990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576990 Ave neighs/atom = 144.248 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.206959575669, Press = 1.84186019236365 Setting up Verlet run ... Unit style : metal Current step : 517000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 517000 -8902.4224 -8902.4224 -9041.1694 -9041.1694 268.41542 268.41542 90510.393 90510.393 2239.7005 2239.7005 518000 -8902.7553 -8902.7553 -9044.4119 -9044.4119 274.04424 274.04424 90517.401 90517.401 -374.07069 -374.07069 Loop time of 42.1769 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.716 hours/ns, 23.710 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.86 | 41.86 | 41.86 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047632 | 0.047632 | 0.047632 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20692 | 0.20692 | 0.20692 | 0.0 | 0.49 Other | | 0.06197 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577116 ave 577116 max 577116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577116 Ave neighs/atom = 144.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205188001316, Press = 1.85256956944527 Setting up Verlet run ... Unit style : metal Current step : 518000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 518000 -8902.7553 -8902.7553 -9044.4119 -9044.4119 274.04424 274.04424 90517.401 90517.401 -374.07069 -374.07069 519000 -8907.9751 -8907.9751 -9046.1382 -9046.1382 267.28594 267.28594 90571.624 90571.624 1873.6969 1873.6969 Loop time of 38.6166 on 1 procs for 1000 steps with 4000 atoms Performance: 2.237 ns/day, 10.727 hours/ns, 25.896 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.223 | 38.223 | 38.223 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087935 | 0.087935 | 0.087935 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28492 | 0.28492 | 0.28492 | 0.0 | 0.74 Other | | 0.02077 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576946 ave 576946 max 576946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576946 Ave neighs/atom = 144.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205550807914, Press = 1.84996872805395 Setting up Verlet run ... Unit style : metal Current step : 519000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 519000 -8907.9751 -8907.9751 -9046.1382 -9046.1382 267.28594 267.28594 90571.624 90571.624 1873.6969 1873.6969 520000 -8901.8527 -8901.8527 -9044.2168 -9044.2168 275.41297 275.41297 90624.129 90624.129 515.00895 515.00895 Loop time of 34.9993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.469 ns/day, 9.722 hours/ns, 28.572 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.628 | 34.628 | 34.628 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087665 | 0.087665 | 0.087665 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26291 | 0.26291 | 0.26291 | 0.0 | 0.75 Other | | 0.02075 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576326 ave 576326 max 576326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576326 Ave neighs/atom = 144.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20368943746, Press = 1.84824645207058 Setting up Verlet run ... Unit style : metal Current step : 520000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 520000 -8901.8527 -8901.8527 -9044.2168 -9044.2168 275.41297 275.41297 90624.129 90624.129 515.00895 515.00895 521000 -8910.7965 -8910.7965 -9049.8817 -9049.8817 269.0697 269.0697 90556.338 90556.338 -1978.854 -1978.854 Loop time of 37.0446 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.290 hours/ns, 26.995 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.61 | 36.61 | 36.61 | 0.0 | 98.83 Neigh | 0.038847 | 0.038847 | 0.038847 | 0.0 | 0.10 Comm | 0.048606 | 0.048606 | 0.048606 | 0.0 | 0.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30575 | 0.30575 | 0.30575 | 0.0 | 0.83 Other | | 0.0411 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577180 ave 577180 max 577180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577180 Ave neighs/atom = 144.295 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.200619730294, Press = 1.78674653737956 Setting up Verlet run ... Unit style : metal Current step : 521000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 521000 -8910.7965 -8910.7965 -9049.8817 -9049.8817 269.0697 269.0697 90556.338 90556.338 -1978.854 -1978.854 522000 -8902.4774 -8902.4774 -9045.5801 -9045.5801 276.84198 276.84198 90576.194 90576.194 -1025.3806 -1025.3806 Loop time of 30.3165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.850 ns/day, 8.421 hours/ns, 32.985 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.027 | 30.027 | 30.027 | 0.0 | 99.05 Neigh | 0.017312 | 0.017312 | 0.017312 | 0.0 | 0.06 Comm | 0.047849 | 0.047849 | 0.047849 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18367 | 0.18367 | 0.18367 | 0.0 | 0.61 Other | | 0.04057 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576426 ave 576426 max 576426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576426 Ave neighs/atom = 144.107 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.197280978385, Press = 1.84381037698075 Setting up Verlet run ... Unit style : metal Current step : 522000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 522000 -8902.4774 -8902.4774 -9045.5801 -9045.5801 276.84198 276.84198 90576.194 90576.194 -1025.3806 -1025.3806 523000 -8907.3069 -8907.3069 -9046.2779 -9046.2779 268.8489 268.8489 90576.564 90576.564 -47.258151 -47.258151 Loop time of 28.0722 on 1 procs for 1000 steps with 4000 atoms Performance: 3.078 ns/day, 7.798 hours/ns, 35.622 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.801 | 27.801 | 27.801 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06799 | 0.06799 | 0.06799 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16291 | 0.16291 | 0.16291 | 0.0 | 0.58 Other | | 0.04071 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576464 ave 576464 max 576464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576464 Ave neighs/atom = 144.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195839971598, Press = 1.8240228966391 Setting up Verlet run ... Unit style : metal Current step : 523000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 523000 -8907.3069 -8907.3069 -9046.2779 -9046.2779 268.8489 268.8489 90576.564 90576.564 -47.258151 -47.258151 524000 -8903.8326 -8903.8326 -9043.2988 -9043.2988 269.80674 269.80674 90587.574 90587.574 -1645.0802 -1645.0802 Loop time of 27.2054 on 1 procs for 1000 steps with 4000 atoms Performance: 3.176 ns/day, 7.557 hours/ns, 36.757 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.93 | 26.93 | 26.93 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048263 | 0.048263 | 0.048263 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18548 | 0.18548 | 0.18548 | 0.0 | 0.68 Other | | 0.04144 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576800 ave 576800 max 576800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576800 Ave neighs/atom = 144.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193670136006, Press = 1.80518880494287 Setting up Verlet run ... Unit style : metal Current step : 524000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 524000 -8903.8326 -8903.8326 -9043.2988 -9043.2988 269.80674 269.80674 90587.574 90587.574 -1645.0802 -1645.0802 525000 -8909.907 -8909.907 -9048.7858 -9048.7858 268.6705 268.6705 90584.629 90584.629 2512.7391 2512.7391 Loop time of 27.7698 on 1 procs for 1000 steps with 4000 atoms Performance: 3.111 ns/day, 7.714 hours/ns, 36.010 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.497 | 27.497 | 27.497 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048389 | 0.048389 | 0.048389 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18345 | 0.18345 | 0.18345 | 0.0 | 0.66 Other | | 0.04076 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576418 ave 576418 max 576418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576418 Ave neighs/atom = 144.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190084247417, Press = 1.77805526382034 Setting up Verlet run ... Unit style : metal Current step : 525000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 525000 -8909.907 -8909.907 -9048.7858 -9048.7858 268.6705 268.6705 90584.629 90584.629 2512.7391 2512.7391 526000 -8904.2988 -8904.2988 -9047.4248 -9047.4248 276.88693 276.88693 90474.582 90474.582 1880.0628 1880.0628 Loop time of 27.7693 on 1 procs for 1000 steps with 4000 atoms Performance: 3.111 ns/day, 7.714 hours/ns, 36.011 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.534 | 27.534 | 27.534 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048821 | 0.048821 | 0.048821 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16525 | 0.16525 | 0.16525 | 0.0 | 0.60 Other | | 0.02094 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576506 ave 576506 max 576506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576506 Ave neighs/atom = 144.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189177211566, Press = 1.84284675425387 Setting up Verlet run ... Unit style : metal Current step : 526000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 526000 -8904.2988 -8904.2988 -9047.4248 -9047.4248 276.88693 276.88693 90474.582 90474.582 1880.0628 1880.0628 527000 -8908.0574 -8908.0574 -9046.6185 -9046.6185 268.05592 268.05592 90622.454 90622.454 -941.56311 -941.56311 Loop time of 39.8994 on 1 procs for 1000 steps with 4000 atoms Performance: 2.165 ns/day, 11.083 hours/ns, 25.063 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.348 | 39.348 | 39.348 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083518 | 0.083518 | 0.083518 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38661 | 0.38661 | 0.38661 | 0.0 | 0.97 Other | | 0.08099 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577500 ave 577500 max 577500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577500 Ave neighs/atom = 144.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190864805127, Press = 1.7713341168925 Setting up Verlet run ... Unit style : metal Current step : 527000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 527000 -8908.0574 -8908.0574 -9046.6185 -9046.6185 268.05592 268.05592 90622.454 90622.454 -941.56311 -941.56311 528000 -8901.1139 -8901.1139 -9043.3281 -9043.3281 275.12299 275.12299 90648.279 90648.279 -112.91133 -112.91133 Loop time of 53.1097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.753 hours/ns, 18.829 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 | 52.524 | 52.524 | 52.524 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12761 | 0.12761 | 0.12761 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41711 | 0.41711 | 0.41711 | 0.0 | 0.79 Other | | 0.04076 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576376 ave 576376 max 576376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576376 Ave neighs/atom = 144.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192326698674, Press = 1.79635167231819 Setting up Verlet run ... Unit style : metal Current step : 528000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 528000 -8901.1139 -8901.1139 -9043.3281 -9043.3281 275.12299 275.12299 90648.279 90648.279 -112.91133 -112.91133 529000 -8902.4716 -8902.4716 -9044.4717 -9044.4717 274.70869 274.70869 90563.541 90563.541 1834.0523 1834.0523 Loop time of 52.4647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.574 hours/ns, 19.060 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 | 51.873 | 51.873 | 51.873 | 0.0 | 98.87 Neigh | 0.016622 | 0.016622 | 0.016622 | 0.0 | 0.03 Comm | 0.15782 | 0.15782 | 0.15782 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36688 | 0.36688 | 0.36688 | 0.0 | 0.70 Other | | 0.05075 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576678 ave 576678 max 576678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576678 Ave neighs/atom = 144.169 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.192378225944, Press = 1.81058125850863 Setting up Verlet run ... Unit style : metal Current step : 529000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 529000 -8902.4716 -8902.4716 -9044.4717 -9044.4717 274.70869 274.70869 90563.541 90563.541 1834.0523 1834.0523 530000 -8904.4759 -8904.4759 -9046.3048 -9046.3048 274.37755 274.37755 90483.214 90483.214 676.25671 676.25671 Loop time of 53.0199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.728 hours/ns, 18.861 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 | 52.445 | 52.445 | 52.445 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14746 | 0.14746 | 0.14746 | 0.0 | 0.28 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.38662 | 0.38662 | 0.38662 | 0.0 | 0.73 Other | | 0.04085 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576668 ave 576668 max 576668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576668 Ave neighs/atom = 144.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195967640726, Press = 1.81516446979119 Setting up Verlet run ... Unit style : metal Current step : 530000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 530000 -8904.4759 -8904.4759 -9046.3048 -9046.3048 274.37755 274.37755 90483.214 90483.214 676.25671 676.25671 531000 -8909.4638 -8909.4638 -9047.6915 -9047.6915 267.41086 267.41086 90579.782 90579.782 -1475.8455 -1475.8455 Loop time of 53.0006 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.722 hours/ns, 18.868 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 | 52.186 | 52.186 | 52.186 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087602 | 0.087602 | 0.087602 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.6459 | 0.6459 | 0.6459 | 0.0 | 1.22 Other | | 0.08077 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577544 ave 577544 max 577544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577544 Ave neighs/atom = 144.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194927252221, Press = 1.77075414205898 Setting up Verlet run ... Unit style : metal Current step : 531000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 531000 -8909.4638 -8909.4638 -9047.6915 -9047.6915 267.41086 267.41086 90579.782 90579.782 -1475.8455 -1475.8455 532000 -8904.7196 -8904.7196 -9046.3816 -9046.3816 274.05489 274.05489 90580.898 90580.898 2085.4501 2085.4501 Loop time of 52.4572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.571 hours/ns, 19.063 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 | 51.819 | 51.819 | 51.819 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19732 | 0.19732 | 0.19732 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41997 | 0.41997 | 0.41997 | 0.0 | 0.80 Other | | 0.02058 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576654 ave 576654 max 576654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576654 Ave neighs/atom = 144.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191753585589, Press = 1.79261652324929 Setting up Verlet run ... Unit style : metal Current step : 532000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 532000 -8904.7196 -8904.7196 -9046.3816 -9046.3816 274.05489 274.05489 90580.898 90580.898 2085.4501 2085.4501 533000 -8906.8867 -8906.8867 -9046.2598 -9046.2598 269.62658 269.62658 90569.656 90569.656 2730.6952 2730.6952 Loop time of 50.5458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.040 hours/ns, 19.784 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.082 | 50.082 | 50.082 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047428 | 0.047428 | 0.047428 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32496 | 0.32496 | 0.32496 | 0.0 | 0.64 Other | | 0.09093 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576600 ave 576600 max 576600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576600 Ave neighs/atom = 144.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192019738296, Press = 1.77524662359157 Setting up Verlet run ... Unit style : metal Current step : 533000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 533000 -8906.8867 -8906.8867 -9046.2598 -9046.2598 269.62658 269.62658 90569.656 90569.656 2730.6952 2730.6952 534000 -8903.6804 -8903.6804 -9045.8237 -9045.8237 274.98588 274.98588 90599.995 90599.995 1063.1527 1063.1527 Loop time of 49.5205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.745 ns/day, 13.756 hours/ns, 20.194 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.048 | 49.048 | 49.048 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067169 | 0.067169 | 0.067169 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34495 | 0.34495 | 0.34495 | 0.0 | 0.70 Other | | 0.06052 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576756 ave 576756 max 576756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576756 Ave neighs/atom = 144.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194524294116, Press = 1.76794229820973 Setting up Verlet run ... Unit style : metal Current step : 534000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 534000 -8903.6804 -8903.6804 -9045.8237 -9045.8237 274.98588 274.98588 90599.995 90599.995 1063.1527 1063.1527 535000 -8904.9895 -8904.9895 -9048.3149 -9048.3149 277.27262 277.27262 90580.306 90580.306 1231.1778 1231.1778 Loop time of 48.7511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.542 hours/ns, 20.512 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.225 | 48.225 | 48.225 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16772 | 0.16772 | 0.16772 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33702 | 0.33702 | 0.33702 | 0.0 | 0.69 Other | | 0.02087 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576518 ave 576518 max 576518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576518 Ave neighs/atom = 144.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195720030488, Press = 1.80400143657439 Setting up Verlet run ... Unit style : metal Current step : 535000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 535000 -8904.9895 -8904.9895 -9048.3149 -9048.3149 277.27262 277.27262 90580.306 90580.306 1231.1778 1231.1778 536000 -8901.254 -8901.254 -9043.5904 -9043.5904 275.35945 275.35945 90551.267 90551.267 3027.5404 3027.5404 Loop time of 48.9338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.766 ns/day, 13.593 hours/ns, 20.436 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.445 | 48.445 | 48.445 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10805 | 0.10805 | 0.10805 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.346 | 0.346 | 0.346 | 0.0 | 0.71 Other | | 0.03521 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576758 ave 576758 max 576758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576758 Ave neighs/atom = 144.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198852356682, Press = 1.83394743324948 Setting up Verlet run ... Unit style : metal Current step : 536000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 536000 -8901.254 -8901.254 -9043.5904 -9043.5904 275.35945 275.35945 90551.267 90551.267 3027.5404 3027.5404 537000 -8906.3694 -8906.3694 -9046.0487 -9046.0487 270.21907 270.21907 90633.787 90633.787 -1835.6777 -1835.6777 Loop time of 46.1408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.817 hours/ns, 21.673 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.7 | 45.7 | 45.7 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29467 | 0.29467 | 0.29467 | 0.0 | 0.64 Other | | 0.02083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576750 ave 576750 max 576750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576750 Ave neighs/atom = 144.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20005893684, Press = 1.73369019525793 Setting up Verlet run ... Unit style : metal Current step : 537000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 537000 -8906.3694 -8906.3694 -9046.0487 -9046.0487 270.21907 270.21907 90633.787 90633.787 -1835.6777 -1835.6777 538000 -8904.1175 -8904.1175 -9043.9368 -9043.9368 270.48989 270.48989 90636.964 90636.964 -228.74305 -228.74305 Loop time of 39.3876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.194 ns/day, 10.941 hours/ns, 25.389 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.035 | 39.035 | 39.035 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047456 | 0.047456 | 0.047456 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28455 | 0.28455 | 0.28455 | 0.0 | 0.72 Other | | 0.02056 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576076 ave 576076 max 576076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576076 Ave neighs/atom = 144.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20278756824, Press = 1.75343470581762 Setting up Verlet run ... Unit style : metal Current step : 538000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 538000 -8904.1175 -8904.1175 -9043.9368 -9043.9368 270.48989 270.48989 90636.964 90636.964 -228.74305 -228.74305 539000 -8903.9629 -8903.9629 -9048.2807 -9048.2807 279.19247 279.19247 90534.735 90534.735 743.34625 743.34625 Loop time of 41.4508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.084 ns/day, 11.514 hours/ns, 24.125 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.947 | 40.947 | 40.947 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067559 | 0.067559 | 0.067559 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37533 | 0.37533 | 0.37533 | 0.0 | 0.91 Other | | 0.06059 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576252 ave 576252 max 576252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576252 Ave neighs/atom = 144.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203443151609, Press = 1.71259437338998 Setting up Verlet run ... Unit style : metal Current step : 539000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 539000 -8903.9629 -8903.9629 -9048.2807 -9048.2807 279.19247 279.19247 90534.735 90534.735 743.34625 743.34625 540000 -8903.2944 -8903.2944 -9044.4146 -9044.4146 273.00665 273.00665 90662.836 90662.836 -1505.5409 -1505.5409 Loop time of 41.5268 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.535 hours/ns, 24.081 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.053 | 41.053 | 41.053 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06771 | 0.06771 | 0.06771 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36568 | 0.36568 | 0.36568 | 0.0 | 0.88 Other | | 0.04069 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576852 ave 576852 max 576852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576852 Ave neighs/atom = 144.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206471625069, Press = 1.75911662194422 Setting up Verlet run ... Unit style : metal Current step : 540000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 540000 -8903.2944 -8903.2944 -9044.4146 -9044.4146 273.00665 273.00665 90662.836 90662.836 -1505.5409 -1505.5409 541000 -8906.0438 -8906.0438 -9046.6623 -9046.6623 272.03586 272.03586 90604.197 90604.197 572.84997 572.84997 Loop time of 37.4479 on 1 procs for 1000 steps with 4000 atoms Performance: 2.307 ns/day, 10.402 hours/ns, 26.704 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.07 | 37.07 | 37.07 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087659 | 0.087659 | 0.087659 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26762 | 0.26762 | 0.26762 | 0.0 | 0.71 Other | | 0.02234 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576146 ave 576146 max 576146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576146 Ave neighs/atom = 144.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206366609584, Press = 1.76724161323252 Setting up Verlet run ... Unit style : metal Current step : 541000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 541000 -8906.0438 -8906.0438 -9046.6623 -9046.6623 272.03586 272.03586 90604.197 90604.197 572.84997 572.84997 542000 -8902.9572 -8902.9572 -9042.8109 -9042.8109 270.55644 270.55644 90589.827 90589.827 -376.70453 -376.70453 Loop time of 33.0898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.611 ns/day, 9.192 hours/ns, 30.221 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.778 | 32.778 | 32.778 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04775 | 0.04775 | 0.04775 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24394 | 0.24394 | 0.24394 | 0.0 | 0.74 Other | | 0.02054 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576356 ave 576356 max 576356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576356 Ave neighs/atom = 144.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208511257392, Press = 1.79057432888128 Setting up Verlet run ... Unit style : metal Current step : 542000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 542000 -8902.9572 -8902.9572 -9042.8109 -9042.8109 270.55644 270.55644 90589.827 90589.827 -376.70453 -376.70453 543000 -8908.3707 -8908.3707 -9050.4853 -9050.4853 274.93025 274.93025 90654.046 90654.046 -1208.4388 -1208.4388 Loop time of 31.8368 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.844 hours/ns, 31.410 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.544 | 31.544 | 31.544 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048069 | 0.048069 | 0.048069 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2243 | 0.2243 | 0.2243 | 0.0 | 0.70 Other | | 0.02069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576504 ave 576504 max 576504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576504 Ave neighs/atom = 144.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209886971941, Press = 1.75420428020566 Setting up Verlet run ... Unit style : metal Current step : 543000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 543000 -8908.3707 -8908.3707 -9050.4853 -9050.4853 274.93025 274.93025 90654.046 90654.046 -1208.4388 -1208.4388 544000 -8905.1476 -8905.1476 -9045.6481 -9045.6481 271.80778 271.80778 90578.798 90578.798 -1200.7965 -1200.7965 Loop time of 31.3282 on 1 procs for 1000 steps with 4000 atoms Performance: 2.758 ns/day, 8.702 hours/ns, 31.920 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.944 | 30.944 | 30.944 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087965 | 0.087965 | 0.087965 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24479 | 0.24479 | 0.24479 | 0.0 | 0.78 Other | | 0.05128 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576186 ave 576186 max 576186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576186 Ave neighs/atom = 144.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210144488896, Press = 1.79411886036186 Setting up Verlet run ... Unit style : metal Current step : 544000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 544000 -8905.1476 -8905.1476 -9045.6481 -9045.6481 271.80778 271.80778 90578.798 90578.798 -1200.7965 -1200.7965 545000 -8907.5519 -8907.5519 -9046.5564 -9046.5564 268.91367 268.91367 90566.182 90566.182 247.28608 247.28608 Loop time of 32.6642 on 1 procs for 1000 steps with 4000 atoms Performance: 2.645 ns/day, 9.073 hours/ns, 30.615 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.31 | 32.31 | 32.31 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088159 | 0.088159 | 0.088159 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2054 | 0.2054 | 0.2054 | 0.0 | 0.63 Other | | 0.06113 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576666 ave 576666 max 576666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576666 Ave neighs/atom = 144.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205609527987, Press = 1.77569078549181 Setting up Verlet run ... Unit style : metal Current step : 545000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 545000 -8907.5519 -8907.5519 -9046.5564 -9046.5564 268.91367 268.91367 90566.182 90566.182 247.28608 247.28608 546000 -8902.9106 -8902.9106 -9045.5666 -9045.5666 275.97776 275.97776 90538.572 90538.572 227.68845 227.68845 Loop time of 31.1266 on 1 procs for 1000 steps with 4000 atoms Performance: 2.776 ns/day, 8.646 hours/ns, 32.127 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.855 | 30.855 | 30.855 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047547 | 0.047547 | 0.047547 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20334 | 0.20334 | 0.20334 | 0.0 | 0.65 Other | | 0.02064 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576586 ave 576586 max 576586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576586 Ave neighs/atom = 144.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206163367725, Press = 1.7146313996209 Setting up Verlet run ... Unit style : metal Current step : 546000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 546000 -8902.9106 -8902.9106 -9045.5666 -9045.5666 275.97776 275.97776 90538.572 90538.572 227.68845 227.68845 547000 -8907.8228 -8907.8228 -9047.4203 -9047.4203 270.06094 270.06094 90555.813 90555.813 1247.2805 1247.2805 Loop time of 31.738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.508 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.445 | 31.445 | 31.445 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067872 | 0.067872 | 0.067872 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18391 | 0.18391 | 0.18391 | 0.0 | 0.58 Other | | 0.04091 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576936 ave 576936 max 576936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576936 Ave neighs/atom = 144.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207852120341, Press = 1.72485087335307 Setting up Verlet run ... Unit style : metal Current step : 547000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 547000 -8907.8228 -8907.8228 -9047.4203 -9047.4203 270.06094 270.06094 90555.813 90555.813 1247.2805 1247.2805 548000 -8903.018 -8903.018 -9046.2412 -9046.2412 277.07514 277.07514 90636.832 90636.832 -809.85805 -809.85805 Loop time of 28.2262 on 1 procs for 1000 steps with 4000 atoms Performance: 3.061 ns/day, 7.841 hours/ns, 35.428 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.931 | 27.931 | 27.931 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089151 | 0.089151 | 0.089151 | 0.0 | 0.32 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.18567 | 0.18567 | 0.18567 | 0.0 | 0.66 Other | | 0.02078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576708 ave 576708 max 576708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576708 Ave neighs/atom = 144.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209777310617, Press = 1.75162208889107 Setting up Verlet run ... Unit style : metal Current step : 548000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 548000 -8903.018 -8903.018 -9046.2412 -9046.2412 277.07514 277.07514 90636.832 90636.832 -809.85805 -809.85805 549000 -8905.6496 -8905.6496 -9047.746 -9047.746 274.89507 274.89507 90601.973 90601.973 126.07569 126.07569 Loop time of 29.1139 on 1 procs for 1000 steps with 4000 atoms Performance: 2.968 ns/day, 8.087 hours/ns, 34.348 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.711 | 28.711 | 28.711 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087478 | 0.087478 | 0.087478 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24397 | 0.24397 | 0.24397 | 0.0 | 0.84 Other | | 0.07132 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576048 ave 576048 max 576048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576048 Ave neighs/atom = 144.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210929790846, Press = 1.71397969685866 Setting up Verlet run ... Unit style : metal Current step : 549000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 549000 -8905.6496 -8905.6496 -9047.746 -9047.746 274.89507 274.89507 90601.973 90601.973 126.07569 126.07569 550000 -8910.1886 -8910.1886 -9050.346 -9050.346 271.144 271.144 90506.334 90506.334 1193.0156 1193.0156 Loop time of 33.1765 on 1 procs for 1000 steps with 4000 atoms Performance: 2.604 ns/day, 9.216 hours/ns, 30.142 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.803 | 32.803 | 32.803 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088645 | 0.088645 | 0.088645 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24416 | 0.24416 | 0.24416 | 0.0 | 0.74 Other | | 0.04087 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576482 ave 576482 max 576482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576482 Ave neighs/atom = 144.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213257926932, Press = 1.71522558651804 Setting up Verlet run ... Unit style : metal Current step : 550000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 550000 -8910.1886 -8910.1886 -9050.346 -9050.346 271.144 271.144 90506.334 90506.334 1193.0156 1193.0156 551000 -8913.0473 -8913.0473 -9050.0432 -9050.0432 265.02785 265.02785 90632.54 90632.54 689.75677 689.75677 Loop time of 34.4419 on 1 procs for 1000 steps with 4000 atoms Performance: 2.509 ns/day, 9.567 hours/ns, 29.034 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.127 | 34.127 | 34.127 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047999 | 0.047999 | 0.047999 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.20622 | 0.20622 | 0.20622 | 0.0 | 0.60 Other | | 0.06066 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577142 ave 577142 max 577142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577142 Ave neighs/atom = 144.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211318999098, Press = 1.77615363729119 Setting up Verlet run ... Unit style : metal Current step : 551000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 551000 -8913.0473 -8913.0473 -9050.0432 -9050.0432 265.02785 265.02785 90632.54 90632.54 689.75677 689.75677 552000 -8906.8859 -8906.8859 -9046.1433 -9046.1433 269.40295 269.40295 90584.63 90584.63 1135.9768 1135.9768 Loop time of 39.613 on 1 procs for 1000 steps with 4000 atoms Performance: 2.181 ns/day, 11.004 hours/ns, 25.244 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.26 | 39.26 | 39.26 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067624 | 0.067624 | 0.067624 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2446 | 0.2446 | 0.2446 | 0.0 | 0.62 Other | | 0.04064 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576194 ave 576194 max 576194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576194 Ave neighs/atom = 144.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210835065811, Press = 1.71680284273474 Setting up Verlet run ... Unit style : metal Current step : 552000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 552000 -8906.8859 -8906.8859 -9046.1433 -9046.1433 269.40295 269.40295 90584.63 90584.63 1135.9768 1135.9768 553000 -8907.9746 -8907.9746 -9049.7658 -9049.7658 274.3047 274.3047 90598.123 90598.123 3093.2307 3093.2307 Loop time of 43.5747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.104 hours/ns, 22.949 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.018 | 43.018 | 43.018 | 0.0 | 98.72 Neigh | 0.07413 | 0.07413 | 0.07413 | 0.0 | 0.17 Comm | 0.097663 | 0.097663 | 0.097663 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34474 | 0.34474 | 0.34474 | 0.0 | 0.79 Other | | 0.04045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577132 ave 577132 max 577132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577132 Ave neighs/atom = 144.283 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.21137914422, Press = 1.73775438613549 Setting up Verlet run ... Unit style : metal Current step : 553000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 553000 -8907.9746 -8907.9746 -9049.7658 -9049.7658 274.3047 274.3047 90598.123 90598.123 3093.2307 3093.2307 554000 -8912.4769 -8912.4769 -9053.0875 -9053.0875 272.0208 272.0208 90590.475 90590.475 -3477.2556 -3477.2556 Loop time of 57.3643 on 1 procs for 1000 steps with 4000 atoms Performance: 1.506 ns/day, 15.935 hours/ns, 17.432 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 | 56.705 | 56.705 | 56.705 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19701 | 0.19701 | 0.19701 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4213 | 0.4213 | 0.4213 | 0.0 | 0.73 Other | | 0.04059 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576408 ave 576408 max 576408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576408 Ave neighs/atom = 144.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21331878427, Press = 1.75876945917795 Setting up Verlet run ... Unit style : metal Current step : 554000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 554000 -8912.4769 -8912.4769 -9053.0875 -9053.0875 272.0208 272.0208 90590.475 90590.475 -3477.2556 -3477.2556 555000 -8907.8274 -8907.8274 -9049.5169 -9049.5169 274.10798 274.10798 90648.329 90648.329 -354.87133 -354.87133 Loop time of 57.7056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.497 ns/day, 16.029 hours/ns, 17.329 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.256 | 57.256 | 57.256 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090385 | 0.090385 | 0.090385 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31886 | 0.31886 | 0.31886 | 0.0 | 0.55 Other | | 0.04039 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576680 ave 576680 max 576680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576680 Ave neighs/atom = 144.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212329292311, Press = 1.72657581135491 Setting up Verlet run ... Unit style : metal Current step : 555000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 555000 -8907.8274 -8907.8274 -9049.5169 -9049.5169 274.10798 274.10798 90648.329 90648.329 -354.87133 -354.87133 556000 -8912.123 -8912.123 -9052.7493 -9052.7493 272.05113 272.05113 90601.677 90601.677 2009.4102 2009.4102 Loop time of 57.6012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 16.000 hours/ns, 17.361 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.034 | 57.034 | 57.034 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12613 | 0.12613 | 0.12613 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40067 | 0.40067 | 0.40067 | 0.0 | 0.70 Other | | 0.04028 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576464 ave 576464 max 576464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576464 Ave neighs/atom = 144.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212238555883, Press = 1.73361875190075 Setting up Verlet run ... Unit style : metal Current step : 556000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 556000 -8912.123 -8912.123 -9052.7493 -9052.7493 272.05113 272.05113 90601.677 90601.677 2009.4102 2009.4102 557000 -8906.9389 -8906.9389 -9049.8955 -9049.8955 276.55933 276.55933 90697.668 90697.668 665.60475 665.60475 Loop time of 57.9815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.490 ns/day, 16.106 hours/ns, 17.247 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 | 57.505 | 57.505 | 57.505 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12638 | 0.12638 | 0.12638 | 0.0 | 0.22 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.32961 | 0.32961 | 0.32961 | 0.0 | 0.57 Other | | 0.02012 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576410 ave 576410 max 576410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576410 Ave neighs/atom = 144.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213378437502, Press = 1.70054705285579 Setting up Verlet run ... Unit style : metal Current step : 557000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 557000 -8906.9389 -8906.9389 -9049.8955 -9049.8955 276.55933 276.55933 90697.668 90697.668 665.60475 665.60475 558000 -8908.2466 -8908.2466 -9052.4751 -9052.4751 279.01972 279.01972 90570.03 90570.03 557.95188 557.95188 Loop time of 54.5305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.147 hours/ns, 18.338 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 | 54.016 | 54.016 | 54.016 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046018 | 0.046018 | 0.046018 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40821 | 0.40821 | 0.40821 | 0.0 | 0.75 Other | | 0.06013 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575970 ave 575970 max 575970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575970 Ave neighs/atom = 143.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215813088137, Press = 1.71821047122613 Setting up Verlet run ... Unit style : metal Current step : 558000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 558000 -8908.2466 -8908.2466 -9052.4751 -9052.4751 279.01972 279.01972 90570.03 90570.03 557.95188 557.95188 559000 -8907.6232 -8907.6232 -9047.2096 -9047.2096 270.03923 270.03923 90618.726 90618.726 -1918.6512 -1918.6512 Loop time of 54.9434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.262 hours/ns, 18.201 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 | 54.411 | 54.411 | 54.411 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16676 | 0.16676 | 0.16676 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30932 | 0.30932 | 0.30932 | 0.0 | 0.56 Other | | 0.05589 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576632 ave 576632 max 576632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576632 Ave neighs/atom = 144.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216356367949, Press = 1.71007872721795 Setting up Verlet run ... Unit style : metal Current step : 559000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 559000 -8907.6232 -8907.6232 -9047.2096 -9047.2096 270.03923 270.03923 90618.726 90618.726 -1918.6512 -1918.6512 560000 -8908.4437 -8908.4437 -9048.601 -9048.601 271.14362 271.14362 90648.795 90648.795 96.6592 96.6592 Loop time of 56.2689 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.630 hours/ns, 17.772 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.746 | 55.746 | 55.746 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35551 | 0.35551 | 0.35551 | 0.0 | 0.63 Other | | 0.06085 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576418 ave 576418 max 576418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576418 Ave neighs/atom = 144.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218467155042, Press = 1.73363842959604 Setting up Verlet run ... Unit style : metal Current step : 560000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 560000 -8908.4437 -8908.4437 -9048.601 -9048.601 271.14362 271.14362 90648.795 90648.795 96.6592 96.6592 561000 -8910.7005 -8910.7005 -9051.7114 -9051.7114 272.79519 272.79519 90668.052 90668.052 -3273.5367 -3273.5367 Loop time of 55.7583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.488 hours/ns, 17.935 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 | 55.196 | 55.196 | 55.196 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076872 | 0.076872 | 0.076872 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44507 | 0.44507 | 0.44507 | 0.0 | 0.80 Other | | 0.04047 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576226 ave 576226 max 576226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576226 Ave neighs/atom = 144.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217058664723, Press = 1.6574607274828 Setting up Verlet run ... Unit style : metal Current step : 561000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 561000 -8910.7005 -8910.7005 -9051.7114 -9051.7114 272.79519 272.79519 90668.052 90668.052 -3273.5367 -3273.5367 562000 -8908.8119 -8908.8119 -9051.5899 -9051.5899 276.21374 276.21374 90678.288 90678.288 32.816391 32.816391 Loop time of 53.5186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.866 hours/ns, 18.685 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 | 53.05 | 53.05 | 53.05 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10653 | 0.10653 | 0.10653 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32151 | 0.32151 | 0.32151 | 0.0 | 0.60 Other | | 0.04061 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575948 ave 575948 max 575948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575948 Ave neighs/atom = 143.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219015886939, Press = 1.67173275591276 Setting up Verlet run ... Unit style : metal Current step : 562000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 562000 -8908.8119 -8908.8119 -9051.5899 -9051.5899 276.21374 276.21374 90678.288 90678.288 32.816391 32.816391 563000 -8907.2691 -8907.2691 -9051.9937 -9051.9937 279.97954 279.97954 90646.606 90646.606 602.57924 602.57924 Loop time of 54.2574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.072 hours/ns, 18.431 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 | 53.614 | 53.614 | 53.614 | 0.0 | 98.81 Neigh | 0.039153 | 0.039153 | 0.039153 | 0.0 | 0.07 Comm | 0.12656 | 0.12656 | 0.12656 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41973 | 0.41973 | 0.41973 | 0.0 | 0.77 Other | | 0.05772 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576232 ave 576232 max 576232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576232 Ave neighs/atom = 144.058 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.219459866666, Press = 1.69954505734104 Setting up Verlet run ... Unit style : metal Current step : 563000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 563000 -8907.2691 -8907.2691 -9051.9937 -9051.9937 279.97954 279.97954 90646.606 90646.606 602.57924 602.57924 564000 -8913.9724 -8913.9724 -9055.0257 -9055.0257 272.8772 272.8772 90675.827 90675.827 215.53054 215.53054 Loop time of 55.555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.432 hours/ns, 18.000 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 | 55.088 | 55.088 | 55.088 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10667 | 0.10667 | 0.10667 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2601 | 0.2601 | 0.2601 | 0.0 | 0.47 Other | | 0.1003 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576374 ave 576374 max 576374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576374 Ave neighs/atom = 144.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221748652611, Press = 1.72840571199334 Setting up Verlet run ... Unit style : metal Current step : 564000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 564000 -8913.9724 -8913.9724 -9055.0257 -9055.0257 272.8772 272.8772 90675.827 90675.827 215.53054 215.53054 565000 -8914.2177 -8914.2177 -9054.3867 -9054.3867 271.16651 271.16651 90628.229 90628.229 4710.041 4710.041 Loop time of 55.2436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.345 hours/ns, 18.102 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 | 54.608 | 54.608 | 54.608 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066163 | 0.066163 | 0.066163 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5491 | 0.5491 | 0.5491 | 0.0 | 0.99 Other | | 0.02037 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575940 ave 575940 max 575940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575940 Ave neighs/atom = 143.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221546308062, Press = 1.72617316852852 Setting up Verlet run ... Unit style : metal Current step : 565000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 565000 -8914.2177 -8914.2177 -9054.3867 -9054.3867 271.16651 271.16651 90628.229 90628.229 4710.041 4710.041 566000 -8906.9763 -8906.9763 -9050.1735 -9050.1735 277.02458 277.02458 90651.708 90651.708 439.38579 439.38579 Loop time of 54.8354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.232 hours/ns, 18.236 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 | 54.358 | 54.358 | 54.358 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066327 | 0.066327 | 0.066327 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39065 | 0.39065 | 0.39065 | 0.0 | 0.71 Other | | 0.02023 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576310 ave 576310 max 576310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576310 Ave neighs/atom = 144.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220798065107, Press = 1.65958813913848 Setting up Verlet run ... Unit style : metal Current step : 566000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 566000 -8906.9763 -8906.9763 -9050.1735 -9050.1735 277.02458 277.02458 90651.708 90651.708 439.38579 439.38579 567000 -8909.3284 -8909.3284 -9053.8076 -9053.8076 279.50475 279.50475 90644.147 90644.147 1201.0641 1201.0641 Loop time of 54.1472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.041 hours/ns, 18.468 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 | 53.571 | 53.571 | 53.571 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10605 | 0.10605 | 0.10605 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44972 | 0.44972 | 0.44972 | 0.0 | 0.83 Other | | 0.02026 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576290 ave 576290 max 576290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576290 Ave neighs/atom = 144.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219624262805, Press = 1.68974301781214 Setting up Verlet run ... Unit style : metal Current step : 567000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 567000 -8909.3284 -8909.3284 -9053.8076 -9053.8076 279.50475 279.50475 90644.147 90644.147 1201.0641 1201.0641 568000 -8917.4445 -8917.4445 -9056.221 -9056.221 268.47251 268.47251 90663.266 90663.266 -410.9395 -410.9395 Loop time of 54.5436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.151 hours/ns, 18.334 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 | 54.147 | 54.147 | 54.147 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086192 | 0.086192 | 0.086192 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26974 | 0.26974 | 0.26974 | 0.0 | 0.49 Other | | 0.04016 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576296 ave 576296 max 576296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576296 Ave neighs/atom = 144.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217649056601, Press = 1.69436496694558 Setting up Verlet run ... Unit style : metal Current step : 568000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 568000 -8917.4445 -8917.4445 -9056.221 -9056.221 268.47251 268.47251 90663.266 90663.266 -410.9395 -410.9395 569000 -8910.0533 -8910.0533 -9052.763 -9052.763 276.08153 276.08153 90701.147 90701.147 -4391.9634 -4391.9634 Loop time of 52.5223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.590 hours/ns, 19.040 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 | 52.024 | 52.024 | 52.024 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14653 | 0.14653 | 0.14653 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3117 | 0.3117 | 0.3117 | 0.0 | 0.59 Other | | 0.04022 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576370 ave 576370 max 576370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576370 Ave neighs/atom = 144.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214849973038, Press = 1.62425194630518 Setting up Verlet run ... Unit style : metal Current step : 569000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 569000 -8910.0533 -8910.0533 -9052.763 -9052.763 276.08153 276.08153 90701.147 90701.147 -4391.9634 -4391.9634 570000 -8914.6239 -8914.6239 -9054.8535 -9054.8535 271.28381 271.28381 90643.022 90643.022 1246.2813 1246.2813 Loop time of 60.7578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.877 hours/ns, 16.459 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.156 | 60.156 | 60.156 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066442 | 0.066442 | 0.066442 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49476 | 0.49476 | 0.49476 | 0.0 | 0.81 Other | | 0.04058 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575944 ave 575944 max 575944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575944 Ave neighs/atom = 143.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212710008923, Press = 1.6804316954255 Setting up Verlet run ... Unit style : metal Current step : 570000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 570000 -8914.6239 -8914.6239 -9054.8535 -9054.8535 271.28381 271.28381 90643.022 90643.022 1246.2813 1246.2813 571000 -8914.7069 -8914.7069 -9053.7511 -9053.7511 268.99043 268.99043 90731.67 90731.67 -49.23816 -49.23816 Loop time of 64.6206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.950 hours/ns, 15.475 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.992 | 63.992 | 63.992 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086574 | 0.086574 | 0.086574 | 0.0 | 0.13 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.52163 | 0.52163 | 0.52163 | 0.0 | 0.81 Other | | 0.02025 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576442 ave 576442 max 576442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576442 Ave neighs/atom = 144.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212299363271, Press = 1.69322034612086 Setting up Verlet run ... Unit style : metal Current step : 571000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 571000 -8914.7069 -8914.7069 -9053.7511 -9053.7511 268.99043 268.99043 90731.67 90731.67 -49.23816 -49.23816 572000 -8908.9513 -8908.9513 -9051.6208 -9051.6208 276.00391 276.00391 90642.049 90642.049 320.43007 320.43007 Loop time of 59.8688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.630 hours/ns, 16.703 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.167 | 59.167 | 59.167 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52436 | 0.52436 | 0.52436 | 0.0 | 0.88 Other | | 0.06064 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575942 ave 575942 max 575942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575942 Ave neighs/atom = 143.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213619358981, Press = 1.73368057007293 Setting up Verlet run ... Unit style : metal Current step : 572000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 572000 -8908.9513 -8908.9513 -9051.6208 -9051.6208 276.00391 276.00391 90642.049 90642.049 320.43007 320.43007 573000 -8914.7595 -8914.7595 -9055.3311 -9055.3311 271.94515 271.94515 90674.624 90674.624 789.59621 789.59621 Loop time of 64.0771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.799 hours/ns, 15.606 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.311 | 63.311 | 63.311 | 0.0 | 98.80 Neigh | 0.037384 | 0.037384 | 0.037384 | 0.0 | 0.06 Comm | 0.14707 | 0.14707 | 0.14707 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48161 | 0.48161 | 0.48161 | 0.0 | 0.75 Other | | 0.1005 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575314 ave 575314 max 575314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575314 Ave neighs/atom = 143.828 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.215030109685, Press = 1.66632350990766 Setting up Verlet run ... Unit style : metal Current step : 573000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 573000 -8914.7595 -8914.7595 -9055.3311 -9055.3311 271.94515 271.94515 90674.624 90674.624 789.59621 789.59621 574000 -8908.7725 -8908.7725 -9053.509 -9053.509 280.00258 280.00258 90655.636 90655.636 -770.35351 -770.35351 Loop time of 60.7162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.866 hours/ns, 16.470 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.174 | 60.174 | 60.174 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1662 | 0.1662 | 0.1662 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35521 | 0.35521 | 0.35521 | 0.0 | 0.59 Other | | 0.02036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576116 ave 576116 max 576116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576116 Ave neighs/atom = 144.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217489340497, Press = 1.6857706792621 Setting up Verlet run ... Unit style : metal Current step : 574000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 574000 -8908.7725 -8908.7725 -9053.509 -9053.509 280.00258 280.00258 90655.636 90655.636 -770.35351 -770.35351 575000 -8912.1047 -8912.1047 -9053.1181 -9053.1181 272.80004 272.80004 90706.715 90706.715 -1342.4475 -1342.4475 Loop time of 60.7117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.864 hours/ns, 16.471 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.007 | 60.007 | 60.007 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1059 | 0.1059 | 0.1059 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55887 | 0.55887 | 0.55887 | 0.0 | 0.92 Other | | 0.04013 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576678 ave 576678 max 576678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576678 Ave neighs/atom = 144.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218299835479, Press = 1.65169059117307 Setting up Verlet run ... Unit style : metal Current step : 575000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 575000 -8912.1047 -8912.1047 -9053.1181 -9053.1181 272.80004 272.80004 90706.715 90706.715 -1342.4475 -1342.4475 576000 -8912.8158 -8912.8158 -9055.3646 -9055.3646 275.77024 275.77024 90699.554 90699.554 872.95917 872.95917 Loop time of 61.9571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.395 ns/day, 17.210 hours/ns, 16.140 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.357 | 61.357 | 61.357 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12688 | 0.12688 | 0.12688 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45226 | 0.45226 | 0.45226 | 0.0 | 0.73 Other | | 0.02058 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575886 ave 575886 max 575886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575886 Ave neighs/atom = 143.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220888161112, Press = 1.71632095516959 Setting up Verlet run ... Unit style : metal Current step : 576000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 576000 -8912.8158 -8912.8158 -9055.3646 -9055.3646 275.77024 275.77024 90699.554 90699.554 872.95917 872.95917 577000 -8911.1605 -8911.1605 -9053.9854 -9053.9854 276.30454 276.30454 90682.097 90682.097 234.36036 234.36036 Loop time of 60.4966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.805 hours/ns, 16.530 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.888 | 59.888 | 59.888 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14649 | 0.14649 | 0.14649 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34128 | 0.34128 | 0.34128 | 0.0 | 0.56 Other | | 0.1207 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576062 ave 576062 max 576062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576062 Ave neighs/atom = 144.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220370083105, Press = 1.68202078030125 Setting up Verlet run ... Unit style : metal Current step : 577000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 577000 -8911.1605 -8911.1605 -9053.9854 -9053.9854 276.30454 276.30454 90682.097 90682.097 234.36036 234.36036 578000 -8913.7586 -8913.7586 -9055.7166 -9055.7166 274.62727 274.62727 90647.595 90647.595 1223.7523 1223.7523 Loop time of 59.3238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.479 hours/ns, 16.857 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 | 58.553 | 58.553 | 58.553 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52319 | 0.52319 | 0.52319 | 0.0 | 0.88 Other | | 0.0806 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576042 ave 576042 max 576042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576042 Ave neighs/atom = 144.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220183740869, Press = 1.66953310784206 Setting up Verlet run ... Unit style : metal Current step : 578000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 578000 -8913.7586 -8913.7586 -9055.7166 -9055.7166 274.62727 274.62727 90647.595 90647.595 1223.7523 1223.7523 579000 -8916.8957 -8916.8957 -9057.4528 -9057.4528 271.91718 271.91718 90764.823 90764.823 377.65287 377.65287 Loop time of 54.7058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.196 hours/ns, 18.280 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 | 54.055 | 54.055 | 54.055 | 0.0 | 98.81 Neigh | 0.01882 | 0.01882 | 0.01882 | 0.0 | 0.03 Comm | 0.12746 | 0.12746 | 0.12746 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44401 | 0.44401 | 0.44401 | 0.0 | 0.81 Other | | 0.06023 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576212 ave 576212 max 576212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576212 Ave neighs/atom = 144.053 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.216551715582, Press = 1.66180727586407 Setting up Verlet run ... Unit style : metal Current step : 579000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 579000 -8916.8957 -8916.8957 -9057.4528 -9057.4528 271.91718 271.91718 90764.823 90764.823 377.65287 377.65287 580000 -8918.8204 -8918.8204 -9058.9332 -9058.9332 271.05769 271.05769 90667.062 90667.062 401.11692 401.11692 Loop time of 54.2668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.074 hours/ns, 18.427 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 | 53.64 | 53.64 | 53.64 | 0.0 | 98.85 Neigh | 0.03861 | 0.03861 | 0.03861 | 0.0 | 0.07 Comm | 0.16665 | 0.16665 | 0.16665 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36103 | 0.36103 | 0.36103 | 0.0 | 0.67 Other | | 0.06043 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576004 ave 576004 max 576004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576004 Ave neighs/atom = 144.001 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.215974650699, Press = 1.60453580805357 Setting up Verlet run ... Unit style : metal Current step : 580000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 580000 -8918.8204 -8918.8204 -9058.9332 -9058.9332 271.05769 271.05769 90667.062 90667.062 401.11692 401.11692 581000 -8918.0559 -8918.0559 -9059.125 -9059.125 272.90769 272.90769 90688.069 90688.069 1458.0854 1458.0854 Loop time of 51.1957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.221 hours/ns, 19.533 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 | 50.666 | 50.666 | 50.666 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34176 | 0.34176 | 0.34176 | 0.0 | 0.67 Other | | 0.04058 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576248 ave 576248 max 576248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576248 Ave neighs/atom = 144.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215560851133, Press = 1.69363139634938 Setting up Verlet run ... Unit style : metal Current step : 581000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 581000 -8918.0559 -8918.0559 -9059.125 -9059.125 272.90769 272.90769 90688.069 90688.069 1458.0854 1458.0854 582000 -8916.2971 -8916.2971 -9055.8982 -9055.8982 270.06776 270.06776 90680.319 90680.319 436.61969 436.61969 Loop time of 47.5658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.213 hours/ns, 21.023 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.129 | 47.129 | 47.129 | 0.0 | 99.08 Neigh | 0.018577 | 0.018577 | 0.018577 | 0.0 | 0.04 Comm | 0.11675 | 0.11675 | 0.11675 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26167 | 0.26167 | 0.26167 | 0.0 | 0.55 Other | | 0.04009 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576346 ave 576346 max 576346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576346 Ave neighs/atom = 144.087 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.215574471907, Press = 1.65244606178791 Setting up Verlet run ... Unit style : metal Current step : 582000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 582000 -8916.2971 -8916.2971 -9055.8982 -9055.8982 270.06776 270.06776 90680.319 90680.319 436.61969 436.61969 583000 -8914.7891 -8914.7891 -9056.2998 -9056.2998 273.76195 273.76195 90722.817 90722.817 -163.35518 -163.35518 Loop time of 45.4623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.628 hours/ns, 21.996 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.076 | 45.076 | 45.076 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066689 | 0.066689 | 0.066689 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29943 | 0.29943 | 0.29943 | 0.0 | 0.66 Other | | 0.02031 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576146 ave 576146 max 576146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576146 Ave neighs/atom = 144.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219624236429, Press = 1.62891393686375 Setting up Verlet run ... Unit style : metal Current step : 583000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 583000 -8914.7891 -8914.7891 -9056.2998 -9056.2998 273.76195 273.76195 90722.817 90722.817 -163.35518 -163.35518 584000 -8917.3407 -8917.3407 -9057.4809 -9057.4809 271.11074 271.11074 90769.816 90769.816 -489.83966 -489.83966 Loop time of 44.5985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.388 hours/ns, 22.422 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.133 | 44.133 | 44.133 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10632 | 0.10632 | 0.10632 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31893 | 0.31893 | 0.31893 | 0.0 | 0.72 Other | | 0.04035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576144 ave 576144 max 576144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576144 Ave neighs/atom = 144.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219940972158, Press = 1.61329777405293 Setting up Verlet run ... Unit style : metal Current step : 584000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 584000 -8917.3407 -8917.3407 -9057.4809 -9057.4809 271.11074 271.11074 90769.816 90769.816 -489.83966 -489.83966 585000 -8919.9756 -8919.9756 -9062.5159 -9062.5159 275.75393 275.75393 90743.859 90743.859 3586.9654 3586.9654 Loop time of 36.8096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.347 ns/day, 10.225 hours/ns, 27.167 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.333 | 36.333 | 36.333 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086978 | 0.086978 | 0.086978 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28862 | 0.28862 | 0.28862 | 0.0 | 0.78 Other | | 0.1005 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575634 ave 575634 max 575634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575634 Ave neighs/atom = 143.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219613866745, Press = 1.67874571273871 Setting up Verlet run ... Unit style : metal Current step : 585000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 585000 -8919.9756 -8919.9756 -9062.5159 -9062.5159 275.75393 275.75393 90743.859 90743.859 3586.9654 3586.9654 586000 -8917.1248 -8917.1248 -9059.9857 -9059.9857 276.37412 276.37412 90717.563 90717.563 2861.0742 2861.0742 Loop time of 37.6317 on 1 procs for 1000 steps with 4000 atoms Performance: 2.296 ns/day, 10.453 hours/ns, 26.573 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.182 | 37.182 | 37.182 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046828 | 0.046828 | 0.046828 | 0.0 | 0.12 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.362 | 0.362 | 0.362 | 0.0 | 0.96 Other | | 0.04058 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575752 ave 575752 max 575752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575752 Ave neighs/atom = 143.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216166519804, Press = 1.66987804243532 Setting up Verlet run ... Unit style : metal Current step : 586000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 586000 -8917.1248 -8917.1248 -9059.9857 -9059.9857 276.37412 276.37412 90717.563 90717.563 2861.0742 2861.0742 587000 -8921.541 -8921.541 -9060.6921 -9060.6921 269.19733 269.19733 90819.287 90819.287 835.20709 835.20709 Loop time of 34.86 on 1 procs for 1000 steps with 4000 atoms Performance: 2.478 ns/day, 9.683 hours/ns, 28.686 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.475 | 34.475 | 34.475 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066964 | 0.066964 | 0.066964 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27736 | 0.27736 | 0.27736 | 0.0 | 0.80 Other | | 0.04041 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575976 ave 575976 max 575976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575976 Ave neighs/atom = 143.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214921748075, Press = 1.6412012045023 Setting up Verlet run ... Unit style : metal Current step : 587000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 587000 -8921.541 -8921.541 -9060.6921 -9060.6921 269.19733 269.19733 90819.287 90819.287 835.20709 835.20709 588000 -8915.4415 -8915.4415 -9058.4742 -9058.4742 276.70657 276.70657 90784.502 90784.502 -1043.9787 -1043.9787 Loop time of 48.9185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.766 ns/day, 13.588 hours/ns, 20.442 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.468 | 48.468 | 48.468 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12693 | 0.12693 | 0.12693 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28278 | 0.28278 | 0.28278 | 0.0 | 0.58 Other | | 0.04049 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575260 ave 575260 max 575260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575260 Ave neighs/atom = 143.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213875513176, Press = 1.63725621123105 Setting up Verlet run ... Unit style : metal Current step : 588000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 588000 -8915.4415 -8915.4415 -9058.4742 -9058.4742 276.70657 276.70657 90784.502 90784.502 -1043.9787 -1043.9787 589000 -8917.4308 -8917.4308 -9059.5139 -9059.5139 274.86931 274.86931 90682.812 90682.812 4184.4894 4184.4894 Loop time of 48.4512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.459 hours/ns, 20.639 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.974 | 47.974 | 47.974 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3295 | 0.3295 | 0.3295 | 0.0 | 0.68 Other | | 0.04056 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575394 ave 575394 max 575394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575394 Ave neighs/atom = 143.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214535081982, Press = 1.70321153588351 Setting up Verlet run ... Unit style : metal Current step : 589000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 589000 -8917.4308 -8917.4308 -9059.5139 -9059.5139 274.86931 274.86931 90682.812 90682.812 4184.4894 4184.4894 590000 -8919.5224 -8919.5224 -9061.2154 -9061.2154 274.11466 274.11466 90792.219 90792.219 996.87775 996.87775 Loop time of 48.7556 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.543 hours/ns, 20.510 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 | 48.226 | 48.226 | 48.226 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16687 | 0.16687 | 0.16687 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32262 | 0.32262 | 0.32262 | 0.0 | 0.66 Other | | 0.04059 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576258 ave 576258 max 576258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576258 Ave neighs/atom = 144.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217153040704, Press = 1.6771246140138 Setting up Verlet run ... Unit style : metal Current step : 590000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 590000 -8919.5224 -8919.5224 -9061.2154 -9061.2154 274.11466 274.11466 90792.219 90792.219 996.87775 996.87775 591000 -8917.3252 -8917.3252 -9058.415 -9058.415 272.94773 272.94773 90737.829 90737.829 174.6835 174.6835 Loop time of 50.1642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.934 hours/ns, 19.935 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 | 49.766 | 49.766 | 49.766 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066197 | 0.066197 | 0.066197 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31128 | 0.31128 | 0.31128 | 0.0 | 0.62 Other | | 0.02047 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575588 ave 575588 max 575588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575588 Ave neighs/atom = 143.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218552403732, Press = 1.64586074584043 Setting up Verlet run ... Unit style : metal Current step : 591000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 591000 -8917.3252 -8917.3252 -9058.415 -9058.415 272.94773 272.94773 90737.829 90737.829 174.6835 174.6835 592000 -8915.5088 -8915.5088 -9059.7325 -9059.7325 279.01045 279.01045 90765.182 90765.182 1772.7628 1772.7628 Loop time of 53.7551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.932 hours/ns, 18.603 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 | 53.089 | 53.089 | 53.089 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10745 | 0.10745 | 0.10745 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51761 | 0.51761 | 0.51761 | 0.0 | 0.96 Other | | 0.04082 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575810 ave 575810 max 575810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575810 Ave neighs/atom = 143.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221558622804, Press = 1.67858710105483 Setting up Verlet run ... Unit style : metal Current step : 592000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 592000 -8915.5088 -8915.5088 -9059.7325 -9059.7325 279.01045 279.01045 90765.182 90765.182 1772.7628 1772.7628 593000 -8920.2155 -8920.2155 -9060.1764 -9060.1764 270.76391 270.76391 90757.853 90757.853 -260.86687 -260.86687 Loop time of 57.0631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.851 hours/ns, 17.524 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 | 56.466 | 56.466 | 56.466 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06677 | 0.06677 | 0.06677 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46991 | 0.46991 | 0.46991 | 0.0 | 0.82 Other | | 0.06069 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575604 ave 575604 max 575604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575604 Ave neighs/atom = 143.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221340558589, Press = 1.6210753222807 Setting up Verlet run ... Unit style : metal Current step : 593000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 593000 -8920.2155 -8920.2155 -9060.1764 -9060.1764 270.76391 270.76391 90757.853 90757.853 -260.86687 -260.86687 594000 -8917.4723 -8917.4723 -9058.0958 -9058.0958 272.04557 272.04557 90735.554 90735.554 565.90462 565.90462 Loop time of 57.2763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.508 ns/day, 15.910 hours/ns, 17.459 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 | 56.891 | 56.891 | 56.891 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071456 | 0.071456 | 0.071456 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29296 | 0.29296 | 0.29296 | 0.0 | 0.51 Other | | 0.02049 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575332 ave 575332 max 575332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575332 Ave neighs/atom = 143.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220005335778, Press = 1.63389368603613 Setting up Verlet run ... Unit style : metal Current step : 594000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 594000 -8917.4723 -8917.4723 -9058.0958 -9058.0958 272.04557 272.04557 90735.554 90735.554 565.90462 565.90462 595000 -8917.4007 -8917.4007 -9055.8273 -9055.8273 267.79562 267.79562 90760.161 90760.161 -829.10008 -829.10008 Loop time of 57.8636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.073 hours/ns, 17.282 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 | 57.232 | 57.232 | 57.232 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09691 | 0.09691 | 0.09691 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43416 | 0.43416 | 0.43416 | 0.0 | 0.75 Other | | 0.1006 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575976 ave 575976 max 575976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575976 Ave neighs/atom = 143.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216854051171, Press = 1.65710984605517 Setting up Verlet run ... Unit style : metal Current step : 595000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 595000 -8917.4007 -8917.4007 -9055.8273 -9055.8273 267.79562 267.79562 90760.161 90760.161 -829.10008 -829.10008 596000 -8921.6669 -8921.6669 -9060.7157 -9060.7157 268.9994 268.9994 90728.919 90728.919 857.96397 857.96397 Loop time of 58.5508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.264 hours/ns, 17.079 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.978 | 57.978 | 57.978 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42452 | 0.42452 | 0.42452 | 0.0 | 0.73 Other | | 0.02063 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575576 ave 575576 max 575576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575576 Ave neighs/atom = 143.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216792383039, Press = 1.6135406071912 Setting up Verlet run ... Unit style : metal Current step : 596000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 596000 -8921.6669 -8921.6669 -9060.7157 -9060.7157 268.9994 268.9994 90728.919 90728.919 857.96397 857.96397 597000 -8916.9079 -8916.9079 -9057.9853 -9057.9853 272.92398 272.92398 90803.315 90803.315 -47.387854 -47.387854 Loop time of 53.2637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.622 ns/day, 14.795 hours/ns, 18.775 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 | 52.81 | 52.81 | 52.81 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11039 | 0.11039 | 0.11039 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2828 | 0.2828 | 0.2828 | 0.0 | 0.53 Other | | 0.06045 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575818 ave 575818 max 575818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575818 Ave neighs/atom = 143.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215286587463, Press = 1.61013112330468 Setting up Verlet run ... Unit style : metal Current step : 597000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 597000 -8916.9079 -8916.9079 -9057.9853 -9057.9853 272.92398 272.92398 90803.315 90803.315 -47.387854 -47.387854 598000 -8921.4711 -8921.4711 -9062.1208 -9062.1208 272.09627 272.09627 90855.007 90855.007 -2532.2758 -2532.2758 Loop time of 52.1924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.498 hours/ns, 19.160 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 | 51.594 | 51.594 | 51.594 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092991 | 0.092991 | 0.092991 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46419 | 0.46419 | 0.46419 | 0.0 | 0.89 Other | | 0.04098 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575514 ave 575514 max 575514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575514 Ave neighs/atom = 143.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212399569115, Press = 1.62053815239704 Setting up Verlet run ... Unit style : metal Current step : 598000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 598000 -8921.4711 -8921.4711 -9062.1208 -9062.1208 272.09627 272.09627 90855.007 90855.007 -2532.2758 -2532.2758 599000 -8918.1928 -8918.1928 -9058.4351 -9058.4351 271.30817 271.30817 90804.596 90804.596 -1298.583 -1298.583 Loop time of 49.8277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.841 hours/ns, 20.069 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.257 | 49.257 | 49.257 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086818 | 0.086818 | 0.086818 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42324 | 0.42324 | 0.42324 | 0.0 | 0.85 Other | | 0.06042 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574918 ave 574918 max 574918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574918 Ave neighs/atom = 143.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210495563534, Press = 1.59493991995621 Setting up Verlet run ... Unit style : metal Current step : 599000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 599000 -8918.1928 -8918.1928 -9058.4351 -9058.4351 271.30817 271.30817 90804.596 90804.596 -1298.583 -1298.583 600000 -8915.8084 -8915.8084 -9055.975 -9055.975 271.16178 271.16178 90755.267 90755.267 -482.72536 -482.72536 Loop time of 50.1134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.920 hours/ns, 19.955 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 | 49.491 | 49.491 | 49.491 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.4344 | 0.4344 | 0.4344 | 0.0 | 0.87 Other | | 0.04056 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575150 ave 575150 max 575150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575150 Ave neighs/atom = 143.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208005213421, Press = 1.60956956105088 Setting up Verlet run ... Unit style : metal Current step : 600000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 600000 -8915.8084 -8915.8084 -9055.975 -9055.975 271.16178 271.16178 90755.267 90755.267 -482.72536 -482.72536 601000 -8923.0932 -8923.0932 -9062.7119 -9062.7119 270.10185 270.10185 90772.155 90772.155 703.28188 703.28188 Loop time of 48.8008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.556 hours/ns, 20.491 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.351 | 48.351 | 48.351 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086716 | 0.086716 | 0.086716 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32244 | 0.32244 | 0.32244 | 0.0 | 0.66 Other | | 0.04046 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575788 ave 575788 max 575788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575788 Ave neighs/atom = 143.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207371510526, Press = 1.63646247699565 Setting up Verlet run ... Unit style : metal Current step : 601000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 601000 -8923.0932 -8923.0932 -9062.7119 -9062.7119 270.10185 270.10185 90772.155 90772.155 703.28188 703.28188 602000 -8916.5751 -8916.5751 -9057.4338 -9057.4338 272.50057 272.50057 90844.063 90844.063 27.432394 27.432394 Loop time of 48.2494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.403 hours/ns, 20.726 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.801 | 47.801 | 47.801 | 0.0 | 99.07 Neigh | 0.038473 | 0.038473 | 0.038473 | 0.0 | 0.08 Comm | 0.046717 | 0.046717 | 0.046717 | 0.0 | 0.10 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3226 | 0.3226 | 0.3226 | 0.0 | 0.67 Other | | 0.04032 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575320 ave 575320 max 575320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575320 Ave neighs/atom = 143.83 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.206431038855, Press = 1.65492828005387 Setting up Verlet run ... Unit style : metal Current step : 602000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 602000 -8916.5751 -8916.5751 -9057.4338 -9057.4338 272.50057 272.50057 90844.063 90844.063 27.432394 27.432394 603000 -8914.6279 -8914.6279 -9059.8378 -9059.8378 280.91845 280.91845 90760.109 90760.109 -269.04644 -269.04644 Loop time of 44.2509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.292 hours/ns, 22.598 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.657 | 43.657 | 43.657 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14769 | 0.14769 | 0.14769 | 0.0 | 0.33 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.42497 | 0.42497 | 0.42497 | 0.0 | 0.96 Other | | 0.02068 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575064 ave 575064 max 575064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575064 Ave neighs/atom = 143.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205981258352, Press = 1.61066412569942 Setting up Verlet run ... Unit style : metal Current step : 603000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 603000 -8914.6279 -8914.6279 -9059.8378 -9059.8378 280.91845 280.91845 90760.109 90760.109 -269.04644 -269.04644 604000 -8918.9081 -8918.9081 -9058.8243 -9058.8243 270.67749 270.67749 90760.88 90760.88 -735.70719 -735.70719 Loop time of 43.088 on 1 procs for 1000 steps with 4000 atoms Performance: 2.005 ns/day, 11.969 hours/ns, 23.208 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.678 | 42.678 | 42.678 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066975 | 0.066975 | 0.066975 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28203 | 0.28203 | 0.28203 | 0.0 | 0.65 Other | | 0.06057 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575466 ave 575466 max 575466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575466 Ave neighs/atom = 143.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20932948419, Press = 1.56164193495738 Setting up Verlet run ... Unit style : metal Current step : 604000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 604000 -8918.9081 -8918.9081 -9058.8243 -9058.8243 270.67749 270.67749 90760.88 90760.88 -735.70719 -735.70719 605000 -8914.598 -8914.598 -9057.9355 -9057.9355 277.29597 277.29597 90836.247 90836.247 -2907.0861 -2907.0861 Loop time of 38.0183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.273 ns/day, 10.561 hours/ns, 26.303 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.577 | 37.577 | 37.577 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13872 | 0.13872 | 0.13872 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28212 | 0.28212 | 0.28212 | 0.0 | 0.74 Other | | 0.02046 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575630 ave 575630 max 575630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575630 Ave neighs/atom = 143.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210039322579, Press = 1.58352584504553 Setting up Verlet run ... Unit style : metal Current step : 605000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 605000 -8914.598 -8914.598 -9057.9355 -9057.9355 277.29597 277.29597 90836.247 90836.247 -2907.0861 -2907.0861 606000 -8917.7555 -8917.7555 -9056.5801 -9056.5801 268.56569 268.56569 90679.194 90679.194 849.40777 849.40777 Loop time of 37.0588 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.294 hours/ns, 26.984 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.757 | 36.757 | 36.757 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066622 | 0.066622 | 0.066622 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21517 | 0.21517 | 0.21517 | 0.0 | 0.58 Other | | 0.0202 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575178 ave 575178 max 575178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575178 Ave neighs/atom = 143.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207828627519, Press = 1.62636654874275 Setting up Verlet run ... Unit style : metal Current step : 606000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 606000 -8917.7555 -8917.7555 -9056.5801 -9056.5801 268.56569 268.56569 90679.194 90679.194 849.40777 849.40777 607000 -8911.7547 -8911.7547 -9055.1876 -9055.1876 277.48068 277.48068 90765.269 90765.269 -1083.1292 -1083.1292 Loop time of 36.5111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.366 ns/day, 10.142 hours/ns, 27.389 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.2 | 36.2 | 36.2 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08752 | 0.08752 | 0.08752 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18314 | 0.18314 | 0.18314 | 0.0 | 0.50 Other | | 0.04066 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576298 ave 576298 max 576298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576298 Ave neighs/atom = 144.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207278444228, Press = 1.54903276179382 Setting up Verlet run ... Unit style : metal Current step : 607000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 607000 -8911.7547 -8911.7547 -9055.1876 -9055.1876 277.48068 277.48068 90765.269 90765.269 -1083.1292 -1083.1292 608000 -8919.0687 -8919.0687 -9058.8401 -9058.8401 270.39716 270.39716 90904.4 90904.4 -2100.6137 -2100.6137 Loop time of 45.5444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.651 hours/ns, 21.957 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.171 | 45.171 | 45.171 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087423 | 0.087423 | 0.087423 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26549 | 0.26549 | 0.26549 | 0.0 | 0.58 Other | | 0.02065 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575714 ave 575714 max 575714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575714 Ave neighs/atom = 143.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209034433229, Press = 1.60350083150207 Setting up Verlet run ... Unit style : metal Current step : 608000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 608000 -8919.0687 -8919.0687 -9058.8401 -9058.8401 270.39716 270.39716 90904.4 90904.4 -2100.6137 -2100.6137 609000 -8913.8348 -8913.8348 -9057.4276 -9057.4276 277.78987 277.78987 90756.844 90756.844 78.116114 78.116114 Loop time of 38.7612 on 1 procs for 1000 steps with 4000 atoms Performance: 2.229 ns/day, 10.767 hours/ns, 25.799 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.408 | 38.408 | 38.408 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067232 | 0.067232 | 0.067232 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26533 | 0.26533 | 0.26533 | 0.0 | 0.68 Other | | 0.02059 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574672 ave 574672 max 574672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574672 Ave neighs/atom = 143.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211574709283, Press = 1.59593805897957 Setting up Verlet run ... Unit style : metal Current step : 609000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 609000 -8913.8348 -8913.8348 -9057.4276 -9057.4276 277.78987 277.78987 90756.844 90756.844 78.116114 78.116114 610000 -8915.1355 -8915.1355 -9060.3678 -9060.3678 280.96176 280.96176 90793.455 90793.455 1225.8506 1225.8506 Loop time of 39.9722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.162 ns/day, 11.103 hours/ns, 25.017 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.497 | 39.497 | 39.497 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087281 | 0.087281 | 0.087281 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36721 | 0.36721 | 0.36721 | 0.0 | 0.92 Other | | 0.02077 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575718 ave 575718 max 575718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575718 Ave neighs/atom = 143.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211575372476, Press = 1.61725042833149 Setting up Verlet run ... Unit style : metal Current step : 610000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 610000 -8915.1355 -8915.1355 -9060.3678 -9060.3678 280.96176 280.96176 90793.455 90793.455 1225.8506 1225.8506 611000 -8917.941 -8917.941 -9059.9964 -9059.9964 274.81569 274.81569 90786.018 90786.018 641.73475 641.73475 Loop time of 46.0314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.787 hours/ns, 21.724 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.508 | 45.508 | 45.508 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087216 | 0.087216 | 0.087216 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37544 | 0.37544 | 0.37544 | 0.0 | 0.82 Other | | 0.06066 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575392 ave 575392 max 575392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575392 Ave neighs/atom = 143.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214222788912, Press = 1.5713992145816 Setting up Verlet run ... Unit style : metal Current step : 611000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 611000 -8917.941 -8917.941 -9059.9964 -9059.9964 274.81569 274.81569 90786.018 90786.018 641.73475 641.73475 612000 -8916.2359 -8916.2359 -9057.4539 -9057.4539 273.19575 273.19575 90808.482 90808.482 -3028.6304 -3028.6304 Loop time of 47.6198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.228 hours/ns, 21.000 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.208 | 47.208 | 47.208 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067072 | 0.067072 | 0.067072 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28401 | 0.28401 | 0.28401 | 0.0 | 0.60 Other | | 0.06048 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575452 ave 575452 max 575452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575452 Ave neighs/atom = 143.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21510737162, Press = 1.59982105444976 Setting up Verlet run ... Unit style : metal Current step : 612000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 612000 -8916.2359 -8916.2359 -9057.4539 -9057.4539 273.19575 273.19575 90808.482 90808.482 -3028.6304 -3028.6304 613000 -8923.3601 -8923.3601 -9064.7676 -9064.7676 273.5623 273.5623 90730.507 90730.507 1949.5216 1949.5216 Loop time of 45.9876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.774 hours/ns, 21.745 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.483 | 45.483 | 45.483 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047388 | 0.047388 | 0.047388 | 0.0 | 0.10 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.4059 | 0.4059 | 0.4059 | 0.0 | 0.88 Other | | 0.05075 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575426 ave 575426 max 575426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575426 Ave neighs/atom = 143.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212443158874, Press = 1.57617612282559 Setting up Verlet run ... Unit style : metal Current step : 613000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 613000 -8923.3601 -8923.3601 -9064.7676 -9064.7676 273.5623 273.5623 90730.507 90730.507 1949.5216 1949.5216 614000 -8916.8515 -8916.8515 -9059.4923 -9059.4923 275.94831 275.94831 90771.843 90771.843 -558.16143 -558.16143 Loop time of 46.0403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.789 hours/ns, 21.720 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.547 | 45.547 | 45.547 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10696 | 0.10696 | 0.10696 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36536 | 0.36536 | 0.36536 | 0.0 | 0.79 Other | | 0.02077 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575776 ave 575776 max 575776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575776 Ave neighs/atom = 143.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212446506669, Press = 1.52547286458473 Setting up Verlet run ... Unit style : metal Current step : 614000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 614000 -8916.8515 -8916.8515 -9059.4923 -9059.4923 275.94831 275.94831 90771.843 90771.843 -558.16143 -558.16143 615000 -8918.6819 -8918.6819 -9060.7223 -9060.7223 274.78684 274.78684 90815.554 90815.554 795.03059 795.03059 Loop time of 46.3248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.865 ns/day, 12.868 hours/ns, 21.587 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.812 | 45.812 | 45.812 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1672 | 0.1672 | 0.1672 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30514 | 0.30514 | 0.30514 | 0.0 | 0.66 Other | | 0.0407 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575744 ave 575744 max 575744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575744 Ave neighs/atom = 143.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213196343669, Press = 1.57259839422855 Setting up Verlet run ... Unit style : metal Current step : 615000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 615000 -8918.6819 -8918.6819 -9060.7223 -9060.7223 274.78684 274.78684 90815.554 90815.554 795.03059 795.03059 616000 -8917.6799 -8917.6799 -9060.1162 -9060.1162 275.55263 275.55263 90772.389 90772.389 -554.72963 -554.72963 Loop time of 47.6549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.237 hours/ns, 20.984 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.182 | 47.182 | 47.182 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067405 | 0.067405 | 0.067405 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38514 | 0.38514 | 0.38514 | 0.0 | 0.81 Other | | 0.02068 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575278 ave 575278 max 575278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575278 Ave neighs/atom = 143.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213575845211, Press = 1.54409264950626 Setting up Verlet run ... Unit style : metal Current step : 616000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 616000 -8917.6799 -8917.6799 -9060.1162 -9060.1162 275.55263 275.55263 90772.389 90772.389 -554.72963 -554.72963 617000 -8919.517 -8919.517 -9058.0973 -9058.0973 268.0931 268.0931 90820.825 90820.825 -250.63179 -250.63179 Loop time of 47.1182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.834 ns/day, 13.088 hours/ns, 21.223 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.642 | 46.642 | 46.642 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11764 | 0.11764 | 0.11764 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31781 | 0.31781 | 0.31781 | 0.0 | 0.67 Other | | 0.0408 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575678 ave 575678 max 575678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575678 Ave neighs/atom = 143.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214415466647, Press = 1.57830429793172 Setting up Verlet run ... Unit style : metal Current step : 617000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 617000 -8919.517 -8919.517 -9058.0973 -9058.0973 268.0931 268.0931 90820.825 90820.825 -250.63179 -250.63179 618000 -8918.4757 -8918.4757 -9059.9972 -9059.9972 273.78286 273.78286 90731.614 90731.614 1562.286 1562.286 Loop time of 45.3978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.903 ns/day, 12.610 hours/ns, 22.028 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.984 | 44.984 | 44.984 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24519 | 0.24519 | 0.24519 | 0.0 | 0.54 Other | | 0.06066 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575130 ave 575130 max 575130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575130 Ave neighs/atom = 143.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214936239136, Press = 1.58060375595789 Setting up Verlet run ... Unit style : metal Current step : 618000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 618000 -8918.4757 -8918.4757 -9059.9972 -9059.9972 273.78286 273.78286 90731.614 90731.614 1562.286 1562.286 619000 -8917.4922 -8917.4922 -9058.8042 -9058.8042 273.37771 273.37771 90766.959 90766.959 2004.1386 2004.1386 Loop time of 53.7117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.609 ns/day, 14.920 hours/ns, 18.618 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 | 53.058 | 53.058 | 53.058 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14689 | 0.14689 | 0.14689 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4666 | 0.4666 | 0.4666 | 0.0 | 0.87 Other | | 0.04068 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576078 ave 576078 max 576078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576078 Ave neighs/atom = 144.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217295819448, Press = 1.54052669842526 Setting up Verlet run ... Unit style : metal Current step : 619000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 619000 -8917.4922 -8917.4922 -9058.8042 -9058.8042 273.37771 273.37771 90766.959 90766.959 2004.1386 2004.1386 620000 -8915.4292 -8915.4292 -9058.0753 -9058.0753 275.95864 275.95864 90801.24 90801.24 -803.33947 -803.33947 Loop time of 53.2389 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.789 hours/ns, 18.783 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 | 52.549 | 52.549 | 52.549 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20683 | 0.20683 | 0.20683 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43213 | 0.43213 | 0.43213 | 0.0 | 0.81 Other | | 0.05072 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575760 ave 575760 max 575760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575760 Ave neighs/atom = 143.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217796527387, Press = 1.54842396183801 Setting up Verlet run ... Unit style : metal Current step : 620000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 620000 -8915.4292 -8915.4292 -9058.0753 -9058.0753 275.95864 275.95864 90801.24 90801.24 -803.33947 -803.33947 621000 -8920.598 -8920.598 -9060.4374 -9060.4374 270.52879 270.52879 90800.005 90800.005 -221.94021 -221.94021 Loop time of 49.5466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.744 ns/day, 13.763 hours/ns, 20.183 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.977 | 48.977 | 48.977 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1068 | 0.1068 | 0.1068 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44267 | 0.44267 | 0.44267 | 0.0 | 0.89 Other | | 0.02029 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575332 ave 575332 max 575332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575332 Ave neighs/atom = 143.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220705742553, Press = 1.60127298507795 Setting up Verlet run ... Unit style : metal Current step : 621000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 621000 -8920.598 -8920.598 -9060.4374 -9060.4374 270.52879 270.52879 90800.005 90800.005 -221.94021 -221.94021 622000 -8913.7999 -8913.7999 -9056.291 -9056.291 275.65886 275.65886 90815.246 90815.246 -2047.1669 -2047.1669 Loop time of 48.8532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.769 ns/day, 13.570 hours/ns, 20.470 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.2 | 48.2 | 48.2 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16684 | 0.16684 | 0.16684 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40535 | 0.40535 | 0.40535 | 0.0 | 0.83 Other | | 0.08072 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575312 ave 575312 max 575312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575312 Ave neighs/atom = 143.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221857854573, Press = 1.59391234149575 Setting up Verlet run ... Unit style : metal Current step : 622000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 622000 -8913.7999 -8913.7999 -9056.291 -9056.291 275.65886 275.65886 90815.246 90815.246 -2047.1669 -2047.1669 623000 -8919.2913 -8919.2913 -9060.5196 -9060.5196 273.21569 273.21569 90807.082 90807.082 3803.2024 3803.2024 Loop time of 47.5329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.204 hours/ns, 21.038 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.955 | 46.955 | 46.955 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066607 | 0.066607 | 0.066607 | 0.0 | 0.14 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.48998 | 0.48998 | 0.48998 | 0.0 | 1.03 Other | | 0.02085 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575250 ave 575250 max 575250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575250 Ave neighs/atom = 143.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221553808549, Press = 1.53426012317407 Setting up Verlet run ... Unit style : metal Current step : 623000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 623000 -8919.2913 -8919.2913 -9060.5196 -9060.5196 273.21569 273.21569 90807.082 90807.082 3803.2024 3803.2024 624000 -8911.641 -8911.641 -9055.8432 -9055.8432 278.96901 278.96901 90821.404 90821.404 -3966.9856 -3966.9856 Loop time of 51.0934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.193 hours/ns, 19.572 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 | 50.734 | 50.734 | 50.734 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23276 | 0.23276 | 0.23276 | 0.0 | 0.46 Other | | 0.02005 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575564 ave 575564 max 575564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575564 Ave neighs/atom = 143.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22390884151, Press = 1.54947034808327 Setting up Verlet run ... Unit style : metal Current step : 624000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 624000 -8911.641 -8911.641 -9055.8432 -9055.8432 278.96901 278.96901 90821.404 90821.404 -3966.9856 -3966.9856 625000 -8918.1281 -8918.1281 -9057.855 -9057.855 270.31109 270.31109 90799.695 90799.695 -2582.1107 -2582.1107 Loop time of 56.0773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.577 hours/ns, 17.833 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.483 | 55.483 | 55.483 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06653 | 0.06653 | 0.06653 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.467 | 0.467 | 0.467 | 0.0 | 0.83 Other | | 0.06077 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575300 ave 575300 max 575300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575300 Ave neighs/atom = 143.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.225257420641, Press = 1.53841698730133 Setting up Verlet run ... Unit style : metal Current step : 625000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 625000 -8918.1281 -8918.1281 -9057.855 -9057.855 270.31109 270.31109 90799.695 90799.695 -2582.1107 -2582.1107 626000 -8920.8204 -8920.8204 -9063.4919 -9063.4919 276.0077 276.0077 90814.434 90814.434 -455.68562 -455.68562 Loop time of 56.126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.591 hours/ns, 17.817 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 | 55.518 | 55.518 | 55.518 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14641 | 0.14641 | 0.14641 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42114 | 0.42114 | 0.42114 | 0.0 | 0.75 Other | | 0.04042 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575512 ave 575512 max 575512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575512 Ave neighs/atom = 143.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223746309047, Press = 1.55747135851916 Setting up Verlet run ... Unit style : metal Current step : 626000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 626000 -8920.8204 -8920.8204 -9063.4919 -9063.4919 276.0077 276.0077 90814.434 90814.434 -455.68562 -455.68562 627000 -8916.005 -8916.005 -9058.0711 -9058.0711 274.83637 274.83637 90813.669 90813.669 -467.66877 -467.66877 Loop time of 51.4466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.291 hours/ns, 19.438 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.919 | 50.919 | 50.919 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38015 | 0.38015 | 0.38015 | 0.0 | 0.74 Other | | 0.0203 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575300 ave 575300 max 575300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575300 Ave neighs/atom = 143.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.224027759453, Press = 1.57122983557211 Setting up Verlet run ... Unit style : metal Current step : 627000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 627000 -8916.005 -8916.005 -9058.0711 -9058.0711 274.83637 274.83637 90813.669 90813.669 -467.66877 -467.66877 628000 -8919.0969 -8919.0969 -9059.797 -9059.797 272.19388 272.19388 90783.328 90783.328 -2411.8743 -2411.8743 Loop time of 50.7538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.098 hours/ns, 19.703 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 | 50.075 | 50.075 | 50.075 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21706 | 0.21706 | 0.21706 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44128 | 0.44128 | 0.44128 | 0.0 | 0.87 Other | | 0.02057 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575246 ave 575246 max 575246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575246 Ave neighs/atom = 143.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223545127148, Press = 1.56126356786454 Setting up Verlet run ... Unit style : metal Current step : 628000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 628000 -8919.0969 -8919.0969 -9059.797 -9059.797 272.19388 272.19388 90783.328 90783.328 -2411.8743 -2411.8743 629000 -8918.4744 -8918.4744 -9059.833 -9059.833 273.46774 273.46774 90840.465 90840.465 -422.63529 -422.63529 Loop time of 50.1785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.938 hours/ns, 19.929 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 | 49.571 | 49.571 | 49.571 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14683 | 0.14683 | 0.14683 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3803 | 0.3803 | 0.3803 | 0.0 | 0.76 Other | | 0.08056 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575578 ave 575578 max 575578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575578 Ave neighs/atom = 143.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.225319813494, Press = 1.58377198417775 Setting up Verlet run ... Unit style : metal Current step : 629000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 629000 -8918.4744 -8918.4744 -9059.833 -9059.833 273.46774 273.46774 90840.465 90840.465 -422.63529 -422.63529 630000 -8918.0968 -8918.0968 -9060.4243 -9060.4243 275.3422 275.3422 90715.293 90715.293 950.85577 950.85577 Loop time of 51.9139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.664 ns/day, 14.421 hours/ns, 19.263 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 | 51.325 | 51.325 | 51.325 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097294 | 0.097294 | 0.097294 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37103 | 0.37103 | 0.37103 | 0.0 | 0.71 Other | | 0.1209 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575066 ave 575066 max 575066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575066 Ave neighs/atom = 143.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223786369567, Press = 1.53492727933899 Setting up Verlet run ... Unit style : metal Current step : 630000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 630000 -8918.0968 -8918.0968 -9060.4243 -9060.4243 275.3422 275.3422 90715.293 90715.293 950.85577 950.85577 631000 -8917.7145 -8917.7145 -9056.542 -9056.542 268.57121 268.57121 90776.977 90776.977 192.28116 192.28116 Loop time of 47.7596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.267 hours/ns, 20.938 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.303 | 47.303 | 47.303 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06637 | 0.06637 | 0.06637 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36953 | 0.36953 | 0.36953 | 0.0 | 0.77 Other | | 0.02029 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575964 ave 575964 max 575964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575964 Ave neighs/atom = 143.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222377837436, Press = 1.53454060125206 Setting up Verlet run ... Unit style : metal Current step : 631000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 631000 -8917.7145 -8917.7145 -9056.542 -9056.542 268.57121 268.57121 90776.977 90776.977 192.28116 192.28116 632000 -8919.9613 -8919.9613 -9060.8763 -9060.8763 272.60947 272.60947 90729.05 90729.05 543.01142 543.01142 Loop time of 44.2829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.301 hours/ns, 22.582 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.836 | 43.836 | 43.836 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1465 | 0.1465 | 0.1465 | 0.0 | 0.33 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.25959 | 0.25959 | 0.25959 | 0.0 | 0.59 Other | | 0.04034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575416 ave 575416 max 575416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575416 Ave neighs/atom = 143.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220837828019, Press = 1.58269963250554 Setting up Verlet run ... Unit style : metal Current step : 632000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 632000 -8919.9613 -8919.9613 -9060.8763 -9060.8763 272.60947 272.60947 90729.05 90729.05 543.01142 543.01142 633000 -8913.4108 -8913.4108 -9055.8361 -9055.8361 275.53154 275.53154 90825.867 90825.867 -4810.5153 -4810.5153 Loop time of 42.9169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.921 hours/ns, 23.301 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.572 | 42.572 | 42.572 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06636 | 0.06636 | 0.06636 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23821 | 0.23821 | 0.23821 | 0.0 | 0.56 Other | | 0.04027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576078 ave 576078 max 576078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576078 Ave neighs/atom = 144.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222239207937, Press = 1.51445998960595 Setting up Verlet run ... Unit style : metal Current step : 633000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 633000 -8913.4108 -8913.4108 -9055.8361 -9055.8361 275.53154 275.53154 90825.867 90825.867 -4810.5153 -4810.5153 634000 -8917.8902 -8917.8902 -9058.2434 -9058.2434 271.52289 271.52289 90824.9 90824.9 -3252.3966 -3252.3966 Loop time of 48.1675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.380 hours/ns, 20.761 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.642 | 47.642 | 47.642 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086115 | 0.086115 | 0.086115 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35912 | 0.35912 | 0.35912 | 0.0 | 0.75 Other | | 0.0801 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575194 ave 575194 max 575194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575194 Ave neighs/atom = 143.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221018346238, Press = 1.514588974035 Setting up Verlet run ... Unit style : metal Current step : 634000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 634000 -8917.8902 -8917.8902 -9058.2434 -9058.2434 271.52289 271.52289 90824.9 90824.9 -3252.3966 -3252.3966 635000 -8916.3339 -8916.3339 -9058.0678 -9058.0678 274.19376 274.19376 90791.482 90791.482 636.89753 636.89753 Loop time of 50.8439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.123 hours/ns, 19.668 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 | 50.279 | 50.279 | 50.279 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35887 | 0.35887 | 0.35887 | 0.0 | 0.71 Other | | 0.1002 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575124 ave 575124 max 575124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575124 Ave neighs/atom = 143.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218676744675, Press = 1.55268255455181 Setting up Verlet run ... Unit style : metal Current step : 635000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 635000 -8916.3339 -8916.3339 -9058.0678 -9058.0678 274.19376 274.19376 90791.482 90791.482 636.89753 636.89753 636000 -8922.2758 -8922.2758 -9064.0553 -9064.0553 274.28212 274.28212 90787.378 90787.378 1927.3042 1927.3042 Loop time of 48.8023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.556 hours/ns, 20.491 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.349 | 48.349 | 48.349 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085418 | 0.085418 | 0.085418 | 0.0 | 0.18 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3483 | 0.3483 | 0.3483 | 0.0 | 0.71 Other | | 0.01994 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575674 ave 575674 max 575674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575674 Ave neighs/atom = 143.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217898874494, Press = 1.55596796990023 Setting up Verlet run ... Unit style : metal Current step : 636000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 636000 -8922.2758 -8922.2758 -9064.0553 -9064.0553 274.28212 274.28212 90787.378 90787.378 1927.3042 1927.3042 637000 -8917.7188 -8917.7188 -9059.9042 -9059.9042 275.06729 275.06729 90805.089 90805.089 1719.9909 1719.9909 Loop time of 50.2132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.948 hours/ns, 19.915 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 | 49.702 | 49.702 | 49.702 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36493 | 0.36493 | 0.36493 | 0.0 | 0.73 Other | | 0.0401 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575582 ave 575582 max 575582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575582 Ave neighs/atom = 143.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214892115083, Press = 1.53394797848916 Setting up Verlet run ... Unit style : metal Current step : 637000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 637000 -8917.7188 -8917.7188 -9059.9042 -9059.9042 275.06729 275.06729 90805.089 90805.089 1719.9909 1719.9909 638000 -8918.8071 -8918.8071 -9059.3451 -9059.3451 271.88025 271.88025 90789.117 90789.117 449.64015 449.64015 Loop time of 45.3979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.903 ns/day, 12.611 hours/ns, 22.027 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.832 | 44.832 | 44.832 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11546 | 0.11546 | 0.11546 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41082 | 0.41082 | 0.41082 | 0.0 | 0.90 Other | | 0.04002 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575390 ave 575390 max 575390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575390 Ave neighs/atom = 143.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214461107592, Press = 1.53555934379097 Setting up Verlet run ... Unit style : metal Current step : 638000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 638000 -8918.8071 -8918.8071 -9059.3451 -9059.3451 271.88025 271.88025 90789.117 90789.117 449.64015 449.64015 639000 -8914.585 -8914.585 -9058.696 -9058.696 278.79246 278.79246 90711.27 90711.27 -1090.9583 -1090.9583 Loop time of 47.2084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.113 hours/ns, 21.183 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 | 46.774 | 46.774 | 46.774 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3088 | 0.3088 | 0.3088 | 0.0 | 0.65 Other | | 0.01994 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575588 ave 575588 max 575588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575588 Ave neighs/atom = 143.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216290692573, Press = 1.49661636581672 Setting up Verlet run ... Unit style : metal Current step : 639000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 639000 -8914.585 -8914.585 -9058.696 -9058.696 278.79246 278.79246 90711.27 90711.27 -1090.9583 -1090.9583 640000 -8919.2458 -8919.2458 -9059.8277 -9059.8277 271.96511 271.96511 90757.72 90757.72 3502.9183 3502.9183 Loop time of 47.412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.822 ns/day, 13.170 hours/ns, 21.092 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.935 | 46.935 | 46.935 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086383 | 0.086383 | 0.086383 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33065 | 0.33065 | 0.33065 | 0.0 | 0.70 Other | | 0.06009 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575946 ave 575946 max 575946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575946 Ave neighs/atom = 143.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218392307207, Press = 1.572760242651 Setting up Verlet run ... Unit style : metal Current step : 640000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 640000 -8919.2458 -8919.2458 -9059.8277 -9059.8277 271.96511 271.96511 90757.72 90757.72 3502.9183 3502.9183 641000 -8913.5158 -8913.5158 -9058.6075 -9058.6075 280.68973 280.68973 90807.536 90807.536 -4582.6303 -4582.6303 Loop time of 48.7065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.530 hours/ns, 20.531 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.14 | 48.14 | 48.14 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13604 | 0.13604 | 0.13604 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40981 | 0.40981 | 0.40981 | 0.0 | 0.84 Other | | 0.02019 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575778 ave 575778 max 575778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575778 Ave neighs/atom = 143.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219418388379, Press = 1.49096853114832 Setting up Verlet run ... Unit style : metal Current step : 641000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 641000 -8913.5158 -8913.5158 -9058.6075 -9058.6075 280.68973 280.68973 90807.536 90807.536 -4582.6303 -4582.6303 642000 -8919.2347 -8919.2347 -9060.2359 -9060.2359 272.77639 272.77639 90761.866 90761.866 1314.1464 1314.1464 Loop time of 46.6544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.852 ns/day, 12.960 hours/ns, 21.434 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.2 | 46.2 | 46.2 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085808 | 0.085808 | 0.085808 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32781 | 0.32781 | 0.32781 | 0.0 | 0.70 Other | | 0.04023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575474 ave 575474 max 575474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575474 Ave neighs/atom = 143.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22146494117, Press = 1.47773176164049 Setting up Verlet run ... Unit style : metal Current step : 642000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 642000 -8919.2347 -8919.2347 -9060.2359 -9060.2359 272.77639 272.77639 90761.866 90761.866 1314.1464 1314.1464 643000 -8915.2793 -8915.2793 -9058.3009 -9058.3009 276.68496 276.68496 90726.506 90726.506 511.70425 511.70425 Loop time of 46.7357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.982 hours/ns, 21.397 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.285 | 46.285 | 46.285 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12639 | 0.12639 | 0.12639 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26365 | 0.26365 | 0.26365 | 0.0 | 0.56 Other | | 0.06056 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575608 ave 575608 max 575608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575608 Ave neighs/atom = 143.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223805808246, Press = 1.50520312670074 Setting up Verlet run ... Unit style : metal Current step : 643000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 643000 -8915.2793 -8915.2793 -9058.3009 -9058.3009 276.68496 276.68496 90726.506 90726.506 511.70425 511.70425 644000 -8919.479 -8919.479 -9061.0215 -9061.0215 273.82355 273.82355 90779.088 90779.088 178.58087 178.58087 Loop time of 46.5281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.924 hours/ns, 21.492 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.904 | 45.904 | 45.904 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16596 | 0.16596 | 0.16596 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39811 | 0.39811 | 0.39811 | 0.0 | 0.86 Other | | 0.06035 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575934 ave 575934 max 575934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575934 Ave neighs/atom = 143.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222547211097, Press = 1.48528963168401 Setting up Verlet run ... Unit style : metal Current step : 644000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 644000 -8919.479 -8919.479 -9061.0215 -9061.0215 273.82355 273.82355 90779.088 90779.088 178.58087 178.58087 645000 -8914.8191 -8914.8191 -9060.0996 -9060.0996 281.05506 281.05506 90808.463 90808.463 978.92194 978.92194 Loop time of 42.2941 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.748 hours/ns, 23.644 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.879 | 41.879 | 41.879 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065368 | 0.065368 | 0.065368 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30965 | 0.30965 | 0.30965 | 0.0 | 0.73 Other | | 0.04012 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575530 ave 575530 max 575530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575530 Ave neighs/atom = 143.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220806769701, Press = 1.48565442420606 Setting up Verlet run ... Unit style : metal Current step : 645000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 645000 -8914.8191 -8914.8191 -9060.0996 -9060.0996 281.05506 281.05506 90808.463 90808.463 978.92194 978.92194 646000 -8918.6745 -8918.6745 -9058.9947 -9058.9947 271.45893 271.45893 90781.22 90781.22 3167.8992 3167.8992 Loop time of 43.5792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.105 hours/ns, 22.947 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.273 | 43.273 | 43.273 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066774 | 0.066774 | 0.066774 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21975 | 0.21975 | 0.21975 | 0.0 | 0.50 Other | | 0.02004 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575334 ave 575334 max 575334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575334 Ave neighs/atom = 143.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221471721578, Press = 1.54274484977477 Setting up Verlet run ... Unit style : metal Current step : 646000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 646000 -8918.6745 -8918.6745 -9058.9947 -9058.9947 271.45893 271.45893 90781.22 90781.22 3167.8992 3167.8992 647000 -8919.1982 -8919.1982 -9058.6089 -9058.6089 269.69958 269.69958 90812.174 90812.174 785.78301 785.78301 Loop time of 43.7012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.139 hours/ns, 22.883 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.333 | 43.333 | 43.333 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066292 | 0.066292 | 0.066292 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26135 | 0.26135 | 0.26135 | 0.0 | 0.60 Other | | 0.04025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575706 ave 575706 max 575706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575706 Ave neighs/atom = 143.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.224136660404, Press = 1.48181463267615 Setting up Verlet run ... Unit style : metal Current step : 647000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 647000 -8919.1982 -8919.1982 -9058.6089 -9058.6089 269.69958 269.69958 90812.174 90812.174 785.78301 785.78301 648000 -8914.8671 -8914.8671 -9059.282 -9059.282 279.38035 279.38035 90783.891 90783.891 2741.7344 2741.7344 Loop time of 44.4312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.342 hours/ns, 22.507 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.014 | 44.014 | 44.014 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065831 | 0.065831 | 0.065831 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33158 | 0.33158 | 0.33158 | 0.0 | 0.75 Other | | 0.02007 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575060 ave 575060 max 575060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575060 Ave neighs/atom = 143.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.224746949649, Press = 1.54454551086437 Setting up Verlet run ... Unit style : metal Current step : 648000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 648000 -8914.8671 -8914.8671 -9059.282 -9059.282 279.38035 279.38035 90783.891 90783.891 2741.7344 2741.7344 649000 -8924.776 -8924.776 -9063.1386 -9063.1386 267.67187 267.67187 90790.814 90790.814 -828.96123 -828.96123 Loop time of 47.5453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.207 hours/ns, 21.033 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.888 | 46.888 | 46.888 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12627 | 0.12627 | 0.12627 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45112 | 0.45112 | 0.45112 | 0.0 | 0.95 Other | | 0.08028 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575626 ave 575626 max 575626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575626 Ave neighs/atom = 143.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223211894017, Press = 1.48379288452773 Setting up Verlet run ... Unit style : metal Current step : 649000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 649000 -8924.776 -8924.776 -9063.1386 -9063.1386 267.67187 267.67187 90790.814 90790.814 -828.96123 -828.96123 650000 -8916.8575 -8916.8575 -9056.3918 -9056.3918 269.93862 269.93862 90788.494 90788.494 -687.26413 -687.26413 Loop time of 50.7682 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.102 hours/ns, 19.697 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.235 | 50.235 | 50.235 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1063 | 0.1063 | 0.1063 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38704 | 0.38704 | 0.38704 | 0.0 | 0.76 Other | | 0.04024 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575560 ave 575560 max 575560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575560 Ave neighs/atom = 143.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221766236925, Press = 1.52262811969749 Setting up Verlet run ... Unit style : metal Current step : 650000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 650000 -8916.8575 -8916.8575 -9056.3918 -9056.3918 269.93862 269.93862 90788.494 90788.494 -687.26413 -687.26413 651000 -8918.5831 -8918.5831 -9060.9965 -9060.9965 275.50827 275.50827 90731.07 90731.07 1077.1527 1077.1527 Loop time of 50.9181 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.144 hours/ns, 19.639 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.47 | 50.47 | 50.47 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2814 | 0.2814 | 0.2814 | 0.0 | 0.55 Other | | 0.06049 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575420 ave 575420 max 575420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575420 Ave neighs/atom = 143.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222847979618, Press = 1.52587779354469 Setting up Verlet run ... Unit style : metal Current step : 651000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 651000 -8918.5831 -8918.5831 -9060.9965 -9060.9965 275.50827 275.50827 90731.07 90731.07 1077.1527 1077.1527 652000 -8916.0334 -8916.0334 -9058.5125 -9058.5125 275.63556 275.63556 90786.113 90786.113 -68.239395 -68.239395 Loop time of 48.6229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.506 hours/ns, 20.566 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.207 | 48.207 | 48.207 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046096 | 0.046096 | 0.046096 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33007 | 0.33007 | 0.33007 | 0.0 | 0.68 Other | | 0.04007 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575704 ave 575704 max 575704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575704 Ave neighs/atom = 143.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223587363257, Press = 1.50947913741811 Setting up Verlet run ... Unit style : metal Current step : 652000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 652000 -8916.0334 -8916.0334 -9058.5125 -9058.5125 275.63556 275.63556 90786.113 90786.113 -68.239395 -68.239395 653000 -8917.6603 -8917.6603 -9059.2868 -9059.2868 273.98607 273.98607 90772.482 90772.482 1193.1631 1193.1631 Loop time of 46.1088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.808 hours/ns, 21.688 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.561 | 45.561 | 45.561 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18603 | 0.18603 | 0.18603 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28127 | 0.28127 | 0.28127 | 0.0 | 0.61 Other | | 0.0804 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575482 ave 575482 max 575482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575482 Ave neighs/atom = 143.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223335275447, Press = 1.4863656389269 Setting up Verlet run ... Unit style : metal Current step : 653000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 653000 -8917.6603 -8917.6603 -9059.2868 -9059.2868 273.98607 273.98607 90772.482 90772.482 1193.1631 1193.1631 654000 -8921.2217 -8921.2217 -9059.4464 -9059.4464 267.40489 267.40489 90734.364 90734.364 2254.3007 2254.3007 Loop time of 44.7233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.932 ns/day, 12.423 hours/ns, 22.360 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.304 | 44.304 | 44.304 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084988 | 0.084988 | 0.084988 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26351 | 0.26351 | 0.26351 | 0.0 | 0.59 Other | | 0.07038 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575648 ave 575648 max 575648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575648 Ave neighs/atom = 143.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218809422335, Press = 1.48419702089837 Setting up Verlet run ... Unit style : metal Current step : 654000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 654000 -8921.2217 -8921.2217 -9059.4464 -9059.4464 267.40489 267.40489 90734.364 90734.364 2254.3007 2254.3007 655000 -8915.2846 -8915.2846 -9055.0625 -9055.0625 270.40974 270.40974 90772.664 90772.664 538.57921 538.57921 Loop time of 44.3103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.308 hours/ns, 22.568 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.902 | 43.902 | 43.902 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10636 | 0.10636 | 0.10636 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24163 | 0.24163 | 0.24163 | 0.0 | 0.55 Other | | 0.06029 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575872 ave 575872 max 575872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575872 Ave neighs/atom = 143.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217815801964, Press = 1.49035003169364 Setting up Verlet run ... Unit style : metal Current step : 655000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 655000 -8915.2846 -8915.2846 -9055.0625 -9055.0625 270.40974 270.40974 90772.664 90772.664 538.57921 538.57921 656000 -8923.6663 -8923.6663 -9062.7209 -9062.7209 269.01051 269.01051 90750.685 90750.685 -96.222166 -96.222166 Loop time of 43.3135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.995 ns/day, 12.032 hours/ns, 23.088 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.826 | 42.826 | 42.826 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086193 | 0.086193 | 0.086193 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34116 | 0.34116 | 0.34116 | 0.0 | 0.79 Other | | 0.06011 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575766 ave 575766 max 575766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575766 Ave neighs/atom = 143.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215046146107, Press = 1.48453546803149 Setting up Verlet run ... Unit style : metal Current step : 656000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 656000 -8923.6663 -8923.6663 -9062.7209 -9062.7209 269.01051 269.01051 90750.685 90750.685 -96.222166 -96.222166 657000 -8917.2035 -8917.2035 -9058.6573 -9058.6573 273.65206 273.65206 90849.1 90849.1 -2530.4661 -2530.4661 Loop time of 45.879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.883 ns/day, 12.744 hours/ns, 21.796 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.286 | 45.286 | 45.286 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17671 | 0.17671 | 0.17671 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3932 | 0.3932 | 0.3932 | 0.0 | 0.86 Other | | 0.02321 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575888 ave 575888 max 575888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575888 Ave neighs/atom = 143.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214070750491, Press = 1.44463633932657 Setting up Verlet run ... Unit style : metal Current step : 657000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 657000 -8917.2035 -8917.2035 -9058.6573 -9058.6573 273.65206 273.65206 90849.1 90849.1 -2530.4661 -2530.4661 658000 -8923.0134 -8923.0134 -9059.6702 -9059.6702 264.37198 264.37198 90780.432 90780.432 396.42186 396.42186 Loop time of 43.98 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.217 hours/ns, 22.738 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.591 | 43.591 | 43.591 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086108 | 0.086108 | 0.086108 | 0.0 | 0.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26288 | 0.26288 | 0.26288 | 0.0 | 0.60 Other | | 0.04025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575064 ave 575064 max 575064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575064 Ave neighs/atom = 143.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211296263112, Press = 1.49659298794984 Setting up Verlet run ... Unit style : metal Current step : 658000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 658000 -8923.0134 -8923.0134 -9059.6702 -9059.6702 264.37198 264.37198 90780.432 90780.432 396.42186 396.42186 659000 -8916.6211 -8916.6211 -9057.2322 -9057.2322 272.02185 272.02185 90800.396 90800.396 384.41451 384.41451 Loop time of 39.9153 on 1 procs for 1000 steps with 4000 atoms Performance: 2.165 ns/day, 11.088 hours/ns, 25.053 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.549 | 39.549 | 39.549 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10331 | 0.10331 | 0.10331 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22178 | 0.22178 | 0.22178 | 0.0 | 0.56 Other | | 0.04125 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575630 ave 575630 max 575630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575630 Ave neighs/atom = 143.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208660697999, Press = 1.47534007445866 Setting up Verlet run ... Unit style : metal Current step : 659000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 659000 -8916.6211 -8916.6211 -9057.2322 -9057.2322 272.02185 272.02185 90800.396 90800.396 384.41451 384.41451 660000 -8919.6118 -8919.6118 -9060.271 -9060.271 272.11477 272.11477 90793.542 90793.542 947.97878 947.97878 Loop time of 36.6766 on 1 procs for 1000 steps with 4000 atoms Performance: 2.356 ns/day, 10.188 hours/ns, 27.265 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.265 | 36.265 | 36.265 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.117 | 0.117 | 0.117 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26632 | 0.26632 | 0.26632 | 0.0 | 0.73 Other | | 0.02854 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575206 ave 575206 max 575206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575206 Ave neighs/atom = 143.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208976031846, Press = 1.49219794593525 Setting up Verlet run ... Unit style : metal Current step : 660000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 660000 -8919.6118 -8919.6118 -9060.271 -9060.271 272.11477 272.11477 90793.542 90793.542 947.97878 947.97878 661000 -8918.5835 -8918.5835 -9058.0985 -9058.0985 269.90112 269.90112 90781.954 90781.954 1455.0337 1455.0337 Loop time of 39.0844 on 1 procs for 1000 steps with 4000 atoms Performance: 2.211 ns/day, 10.857 hours/ns, 25.586 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.637 | 38.637 | 38.637 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046116 | 0.046116 | 0.046116 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36104 | 0.36104 | 0.36104 | 0.0 | 0.92 Other | | 0.04018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575662 ave 575662 max 575662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575662 Ave neighs/atom = 143.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206577769491, Press = 1.50383784060317 Setting up Verlet run ... Unit style : metal Current step : 661000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 661000 -8918.5835 -8918.5835 -9058.0985 -9058.0985 269.90112 269.90112 90781.954 90781.954 1455.0337 1455.0337 662000 -8922.0866 -8922.0866 -9061.4071 -9061.4071 269.52495 269.52495 90777.092 90777.092 1404.0773 1404.0773 Loop time of 40.7605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.120 ns/day, 11.322 hours/ns, 24.534 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.338 | 40.338 | 40.338 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087204 | 0.087204 | 0.087204 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31551 | 0.31551 | 0.31551 | 0.0 | 0.77 Other | | 0.02011 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575600 ave 575600 max 575600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575600 Ave neighs/atom = 143.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205398861956, Press = 1.4903442527025 Setting up Verlet run ... Unit style : metal Current step : 662000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 662000 -8922.0866 -8922.0866 -9061.4071 -9061.4071 269.52495 269.52495 90777.092 90777.092 1404.0773 1404.0773 663000 -8915.9513 -8915.9513 -9059.6734 -9059.6734 278.04024 278.04024 90869.94 90869.94 -1014.578 -1014.578 Loop time of 38.7793 on 1 procs for 1000 steps with 4000 atoms Performance: 2.228 ns/day, 10.772 hours/ns, 25.787 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.294 | 38.294 | 38.294 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083572 | 0.083572 | 0.083572 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36133 | 0.36133 | 0.36133 | 0.0 | 0.93 Other | | 0.04005 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575898 ave 575898 max 575898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575898 Ave neighs/atom = 143.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202649294406, Press = 1.49727397825546 Setting up Verlet run ... Unit style : metal Current step : 663000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 663000 -8915.9513 -8915.9513 -9059.6734 -9059.6734 278.04024 278.04024 90869.94 90869.94 -1014.578 -1014.578 664000 -8919.4913 -8919.4913 -9059.9657 -9059.9657 271.75729 271.75729 90834.139 90834.139 -2292.5948 -2292.5948 Loop time of 38.2473 on 1 procs for 1000 steps with 4000 atoms Performance: 2.259 ns/day, 10.624 hours/ns, 26.146 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.849 | 37.849 | 37.849 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23118 | 0.23118 | 0.23118 | 0.0 | 0.60 Other | | 0.06079 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574984 ave 574984 max 574984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574984 Ave neighs/atom = 143.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201075059835, Press = 1.44827958647375 Setting up Verlet run ... Unit style : metal Current step : 664000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 664000 -8919.4913 -8919.4913 -9059.9657 -9059.9657 271.75729 271.75729 90834.139 90834.139 -2292.5948 -2292.5948 665000 -8918.5565 -8918.5565 -9060.0969 -9060.0969 273.81946 273.81946 90772.075 90772.075 2574.5606 2574.5606 Loop time of 35.34 on 1 procs for 1000 steps with 4000 atoms Performance: 2.445 ns/day, 9.817 hours/ns, 28.297 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.049 | 35.049 | 35.049 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045666 | 0.045666 | 0.045666 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22494 | 0.22494 | 0.22494 | 0.0 | 0.64 Other | | 0.01995 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575104 ave 575104 max 575104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575104 Ave neighs/atom = 143.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199313585845, Press = 1.50473389553601 Setting up Verlet run ... Unit style : metal Current step : 665000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 665000 -8918.5565 -8918.5565 -9060.0969 -9060.0969 273.81946 273.81946 90772.075 90772.075 2574.5606 2574.5606 666000 -8920.6275 -8920.6275 -9059.4643 -9059.4643 268.5892 268.5892 90740.765 90740.765 205.13628 205.13628 Loop time of 35.9525 on 1 procs for 1000 steps with 4000 atoms Performance: 2.403 ns/day, 9.987 hours/ns, 27.814 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.505 | 35.505 | 35.505 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12608 | 0.12608 | 0.12608 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28102 | 0.28102 | 0.28102 | 0.0 | 0.78 Other | | 0.0403 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575576 ave 575576 max 575576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575576 Ave neighs/atom = 143.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200926369226, Press = 1.44764931453439 Setting up Verlet run ... Unit style : metal Current step : 666000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 666000 -8920.6275 -8920.6275 -9059.4643 -9059.4643 268.5892 268.5892 90740.765 90740.765 205.13628 205.13628 667000 -8915.9051 -8915.9051 -9059.1981 -9059.1981 277.21005 277.21005 90730.881 90730.881 -10.589594 -10.589594 Loop time of 39.1616 on 1 procs for 1000 steps with 4000 atoms Performance: 2.206 ns/day, 10.878 hours/ns, 25.535 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.714 | 38.714 | 38.714 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12571 | 0.12571 | 0.12571 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26144 | 0.26144 | 0.26144 | 0.0 | 0.67 Other | | 0.06016 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575864 ave 575864 max 575864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575864 Ave neighs/atom = 143.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201165671932, Press = 1.46042080027773 Setting up Verlet run ... Unit style : metal Current step : 667000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 667000 -8915.9051 -8915.9051 -9059.1981 -9059.1981 277.21005 277.21005 90730.881 90730.881 -10.589594 -10.589594 668000 -8919.0834 -8919.0834 -9060.3471 -9060.3471 273.28413 273.28413 90816.878 90816.878 -935.61533 -935.61533 Loop time of 36.1181 on 1 procs for 1000 steps with 4000 atoms Performance: 2.392 ns/day, 10.033 hours/ns, 27.687 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.753 | 35.753 | 35.753 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045902 | 0.045902 | 0.045902 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27882 | 0.27882 | 0.27882 | 0.0 | 0.77 Other | | 0.04018 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576062 ave 576062 max 576062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576062 Ave neighs/atom = 144.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202400753454, Press = 1.47513167304142 Setting up Verlet run ... Unit style : metal Current step : 668000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 668000 -8919.0834 -8919.0834 -9060.3471 -9060.3471 273.28413 273.28413 90816.878 90816.878 -935.61533 -935.61533 669000 -8914.911 -8914.911 -9060.0021 -9060.0021 280.68848 280.68848 90779.747 90779.747 3003.2031 3003.2031 Loop time of 36.2431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.384 ns/day, 10.068 hours/ns, 27.591 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.777 | 35.777 | 35.777 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065576 | 0.065576 | 0.065576 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34069 | 0.34069 | 0.34069 | 0.0 | 0.94 Other | | 0.06012 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575240 ave 575240 max 575240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575240 Ave neighs/atom = 143.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204672073148, Press = 1.46770086530413 Setting up Verlet run ... Unit style : metal Current step : 669000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 669000 -8914.911 -8914.911 -9060.0021 -9060.0021 280.68848 280.68848 90779.747 90779.747 3003.2031 3003.2031 670000 -8919.4316 -8919.4316 -9060.1423 -9060.1423 272.21435 272.21435 90813.874 90813.874 -1924.5 -1924.5 Loop time of 34.6049 on 1 procs for 1000 steps with 4000 atoms Performance: 2.497 ns/day, 9.612 hours/ns, 28.898 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.379 | 34.379 | 34.379 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045734 | 0.045734 | 0.045734 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15976 | 0.15976 | 0.15976 | 0.0 | 0.46 Other | | 0.02001 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575474 ave 575474 max 575474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575474 Ave neighs/atom = 143.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204344899624, Press = 1.41946084224644 Setting up Verlet run ... Unit style : metal Current step : 670000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 670000 -8919.4316 -8919.4316 -9060.1423 -9060.1423 272.21435 272.21435 90813.874 90813.874 -1924.5 -1924.5 671000 -8919.2214 -8919.2214 -9062.5572 -9062.5572 277.29291 277.29291 90841.874 90841.874 -1378.1142 -1378.1142 Loop time of 35.2896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.448 ns/day, 9.803 hours/ns, 28.337 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.893 | 34.893 | 34.893 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11604 | 0.11604 | 0.11604 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26067 | 0.26067 | 0.26067 | 0.0 | 0.74 Other | | 0.0201 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575184 ave 575184 max 575184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575184 Ave neighs/atom = 143.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206310768547, Press = 1.44954164609778 Setting up Verlet run ... Unit style : metal Current step : 671000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 671000 -8919.2214 -8919.2214 -9062.5572 -9062.5572 277.29291 277.29291 90841.874 90841.874 -1378.1142 -1378.1142 672000 -8917.1531 -8917.1531 -9056.6403 -9056.6403 269.84743 269.84743 90842.118 90842.118 -786.26188 -786.26188 Loop time of 36.4364 on 1 procs for 1000 steps with 4000 atoms Performance: 2.371 ns/day, 10.121 hours/ns, 27.445 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.018 | 36.018 | 36.018 | 0.0 | 98.85 Neigh | 0.018341 | 0.018341 | 0.018341 | 0.0 | 0.05 Comm | 0.086399 | 0.086399 | 0.086399 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29262 | 0.29262 | 0.29262 | 0.0 | 0.80 Other | | 0.02073 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574888 ave 574888 max 574888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574888 Ave neighs/atom = 143.722 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.204117283769, Press = 1.47354509447346 Setting up Verlet run ... Unit style : metal Current step : 672000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 672000 -8917.1531 -8917.1531 -9056.6403 -9056.6403 269.84743 269.84743 90842.118 90842.118 -786.26188 -786.26188 673000 -8915.6525 -8915.6525 -9059.6832 -9059.6832 278.63715 278.63715 90737.744 90737.744 2012.0863 2012.0863 Loop time of 37.9635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.545 hours/ns, 26.341 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.552 | 37.552 | 37.552 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1462 | 0.1462 | 0.1462 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24506 | 0.24506 | 0.24506 | 0.0 | 0.65 Other | | 0.02053 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575212 ave 575212 max 575212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575212 Ave neighs/atom = 143.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201848968882, Press = 1.42950945073838 Setting up Verlet run ... Unit style : metal Current step : 673000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 673000 -8915.6525 -8915.6525 -9059.6832 -9059.6832 278.63715 278.63715 90737.744 90737.744 2012.0863 2012.0863 674000 -8924.5201 -8924.5201 -9063.0342 -9063.0342 267.96507 267.96507 90836.953 90836.953 -67.015263 -67.015263 Loop time of 35.8337 on 1 procs for 1000 steps with 4000 atoms Performance: 2.411 ns/day, 9.954 hours/ns, 27.907 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.467 | 35.467 | 35.467 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045764 | 0.045764 | 0.045764 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2705 | 0.2705 | 0.2705 | 0.0 | 0.75 Other | | 0.05056 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576108 ave 576108 max 576108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576108 Ave neighs/atom = 144.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199823103827, Press = 1.43465235642213 Setting up Verlet run ... Unit style : metal Current step : 674000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 674000 -8924.5201 -8924.5201 -9063.0342 -9063.0342 267.96507 267.96507 90836.953 90836.953 -67.015263 -67.015263 675000 -8914.2442 -8914.2442 -9057.4032 -9057.4032 276.95086 276.95086 90821.041 90821.041 2478.8605 2478.8605 Loop time of 37.7625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.490 hours/ns, 26.481 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.454 | 37.454 | 37.454 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065818 | 0.065818 | 0.065818 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20274 | 0.20274 | 0.20274 | 0.0 | 0.54 Other | | 0.04014 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575494 ave 575494 max 575494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575494 Ave neighs/atom = 143.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200159327395, Press = 1.46130912028453 Setting up Verlet run ... Unit style : metal Current step : 675000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 675000 -8914.2442 -8914.2442 -9057.4032 -9057.4032 276.95086 276.95086 90821.041 90821.041 2478.8605 2478.8605 676000 -8919.3645 -8919.3645 -9063.4893 -9063.4893 278.81935 278.81935 90792.952 90792.952 575.02819 575.02819 Loop time of 36.7141 on 1 procs for 1000 steps with 4000 atoms Performance: 2.353 ns/day, 10.198 hours/ns, 27.238 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.208 | 36.208 | 36.208 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12578 | 0.12578 | 0.12578 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35994 | 0.35994 | 0.35994 | 0.0 | 0.98 Other | | 0.02017 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575298 ave 575298 max 575298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575298 Ave neighs/atom = 143.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199501727813, Press = 1.43188194264328 Setting up Verlet run ... Unit style : metal Current step : 676000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 676000 -8919.3645 -8919.3645 -9063.4893 -9063.4893 278.81935 278.81935 90792.952 90792.952 575.02819 575.02819 677000 -8916.7979 -8916.7979 -9060.3778 -9060.3778 277.76498 277.76498 90832.481 90832.481 718.25383 718.25383 Loop time of 35.7926 on 1 procs for 1000 steps with 4000 atoms Performance: 2.414 ns/day, 9.942 hours/ns, 27.939 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.38 | 35.38 | 35.38 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08613 | 0.08613 | 0.08613 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24677 | 0.24677 | 0.24677 | 0.0 | 0.69 Other | | 0.08005 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575560 ave 575560 max 575560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575560 Ave neighs/atom = 143.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200431916645, Press = 1.47731802086329 Setting up Verlet run ... Unit style : metal Current step : 677000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 677000 -8916.7979 -8916.7979 -9060.3778 -9060.3778 277.76498 277.76498 90832.481 90832.481 718.25383 718.25383 678000 -8918.41 -8918.41 -9060.3989 -9060.3989 274.68725 274.68725 90826.509 90826.509 -1839.0624 -1839.0624 Loop time of 35.0953 on 1 procs for 1000 steps with 4000 atoms Performance: 2.462 ns/day, 9.749 hours/ns, 28.494 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.608 | 34.608 | 34.608 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12584 | 0.12584 | 0.12584 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.34158 | 0.34158 | 0.34158 | 0.0 | 0.97 Other | | 0.02016 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575118 ave 575118 max 575118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575118 Ave neighs/atom = 143.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202675685592, Press = 1.43277225584605 Setting up Verlet run ... Unit style : metal Current step : 678000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 678000 -8918.41 -8918.41 -9060.3989 -9060.3989 274.68725 274.68725 90826.509 90826.509 -1839.0624 -1839.0624 679000 -8920.8029 -8920.8029 -9060.7858 -9060.7858 270.80643 270.80643 90817.681 90817.681 -1939.4909 -1939.4909 Loop time of 35.7109 on 1 procs for 1000 steps with 4000 atoms Performance: 2.419 ns/day, 9.920 hours/ns, 28.003 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.344 | 35.344 | 35.344 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045979 | 0.045979 | 0.045979 | 0.0 | 0.13 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.26043 | 0.26043 | 0.26043 | 0.0 | 0.73 Other | | 0.06023 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575134 ave 575134 max 575134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575134 Ave neighs/atom = 143.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202207057707, Press = 1.43175068063511 Setting up Verlet run ... Unit style : metal Current step : 679000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 679000 -8920.8029 -8920.8029 -9060.7858 -9060.7858 270.80643 270.80643 90817.681 90817.681 -1939.4909 -1939.4909 680000 -8921.8458 -8921.8458 -9060.4993 -9060.4993 268.23462 268.23462 90733.871 90733.871 -2033.2503 -2033.2503 Loop time of 42.8931 on 1 procs for 1000 steps with 4000 atoms Performance: 2.014 ns/day, 11.915 hours/ns, 23.314 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.307 | 42.307 | 42.307 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14536 | 0.14536 | 0.14536 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40106 | 0.40106 | 0.40106 | 0.0 | 0.94 Other | | 0.04003 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575258 ave 575258 max 575258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575258 Ave neighs/atom = 143.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201451985546, Press = 1.42621041957879 Setting up Verlet run ... Unit style : metal Current step : 680000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 680000 -8921.8458 -8921.8458 -9060.4993 -9060.4993 268.23462 268.23462 90733.871 90733.871 -2033.2503 -2033.2503 681000 -8921.0882 -8921.0882 -9060.7311 -9060.7311 270.14868 270.14868 90844.527 90844.527 202.72594 202.72594 Loop time of 44.1901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.275 hours/ns, 22.630 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.743 | 43.743 | 43.743 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086104 | 0.086104 | 0.086104 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32132 | 0.32132 | 0.32132 | 0.0 | 0.73 Other | | 0.04005 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575978 ave 575978 max 575978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575978 Ave neighs/atom = 143.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201033987754, Press = 1.46594258875215 Setting up Verlet run ... Unit style : metal Current step : 681000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 681000 -8921.0882 -8921.0882 -9060.7311 -9060.7311 270.14868 270.14868 90844.527 90844.527 202.72594 202.72594 682000 -8916.5305 -8916.5305 -9060.3822 -9060.3822 278.29087 278.29087 90769.424 90769.424 2949.6623 2949.6623 Loop time of 50.4413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.011 hours/ns, 19.825 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 | 49.965 | 49.965 | 49.965 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086212 | 0.086212 | 0.086212 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36968 | 0.36968 | 0.36968 | 0.0 | 0.73 Other | | 0.01992 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575146 ave 575146 max 575146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575146 Ave neighs/atom = 143.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202813753221, Press = 1.45666413579962 Setting up Verlet run ... Unit style : metal Current step : 682000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 682000 -8916.5305 -8916.5305 -9060.3822 -9060.3822 278.29087 278.29087 90769.424 90769.424 2949.6623 2949.6623 683000 -8919.6195 -8919.6195 -9058.0465 -9058.0465 267.79647 267.79647 90786.969 90786.969 -509.63618 -509.63618 Loop time of 51.2163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.227 hours/ns, 19.525 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 | 50.767 | 50.767 | 50.767 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32476 | 0.32476 | 0.32476 | 0.0 | 0.63 Other | | 0.01974 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575566 ave 575566 max 575566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575566 Ave neighs/atom = 143.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202339214084, Press = 1.44454593778456 Setting up Verlet run ... Unit style : metal Current step : 683000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 683000 -8919.6195 -8919.6195 -9058.0465 -9058.0465 267.79647 267.79647 90786.969 90786.969 -509.63618 -509.63618 684000 -8918.0116 -8918.0116 -9060.7032 -9060.7032 276.04646 276.04646 90836.793 90836.793 -1848.9456 -1848.9456 Loop time of 52.4004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.556 hours/ns, 19.084 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 | 51.944 | 51.944 | 51.944 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12572 | 0.12572 | 0.12572 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31058 | 0.31058 | 0.31058 | 0.0 | 0.59 Other | | 0.02011 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575620 ave 575620 max 575620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575620 Ave neighs/atom = 143.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20213871008, Press = 1.44326813491207 Setting up Verlet run ... Unit style : metal Current step : 684000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 684000 -8918.0116 -8918.0116 -9060.7032 -9060.7032 276.04646 276.04646 90836.793 90836.793 -1848.9456 -1848.9456 685000 -8915.0268 -8915.0268 -9057.7913 -9057.7913 276.18759 276.18759 90805.054 90805.054 205.80586 205.80586 Loop time of 51.6361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.343 hours/ns, 19.366 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 | 51.168 | 51.168 | 51.168 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085558 | 0.085558 | 0.085558 | 0.0 | 0.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.3422 | 0.3422 | 0.3422 | 0.0 | 0.66 Other | | 0.03997 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575280 ave 575280 max 575280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575280 Ave neighs/atom = 143.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200270510125, Press = 1.45186327408374 Setting up Verlet run ... Unit style : metal Current step : 685000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 685000 -8915.0268 -8915.0268 -9057.7913 -9057.7913 276.18759 276.18759 90805.054 90805.054 205.80586 205.80586 686000 -8916.9144 -8916.9144 -9059.1568 -9059.1568 275.17761 275.17761 90836.907 90836.907 -271.08549 -271.08549 Loop time of 50.4315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.009 hours/ns, 19.829 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 | 49.842 | 49.842 | 49.842 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15556 | 0.15556 | 0.15556 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41392 | 0.41392 | 0.41392 | 0.0 | 0.82 Other | | 0.02005 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575646 ave 575646 max 575646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575646 Ave neighs/atom = 143.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202872561766, Press = 1.4437023345608 Setting up Verlet run ... Unit style : metal Current step : 686000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 686000 -8916.9144 -8916.9144 -9059.1568 -9059.1568 275.17761 275.17761 90836.907 90836.907 -271.08549 -271.08549 687000 -8918.3899 -8918.3899 -9059.5963 -9059.5963 273.17346 273.17346 90757.912 90757.912 -832.9697 -832.9697 Loop time of 48.7097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.530 hours/ns, 20.530 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 | 48.085 | 48.085 | 48.085 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18549 | 0.18549 | 0.18549 | 0.0 | 0.38 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.38956 | 0.38956 | 0.38956 | 0.0 | 0.80 Other | | 0.04984 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575206 ave 575206 max 575206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575206 Ave neighs/atom = 143.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202434633212, Press = 1.44133231594922 Setting up Verlet run ... Unit style : metal Current step : 687000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 687000 -8918.3899 -8918.3899 -9059.5963 -9059.5963 273.17346 273.17346 90757.912 90757.912 -832.9697 -832.9697 688000 -8920.8351 -8920.8351 -9064.6108 -9064.6108 278.14379 278.14379 90835.308 90835.308 -5134.0377 -5134.0377 Loop time of 48.5491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.486 hours/ns, 20.598 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 | 47.985 | 47.985 | 47.985 | 0.0 | 98.84 Neigh | 0.058206 | 0.058206 | 0.058206 | 0.0 | 0.12 Comm | 0.045918 | 0.045918 | 0.045918 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44058 | 0.44058 | 0.44058 | 0.0 | 0.91 Other | | 0.01984 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575524 ave 575524 max 575524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575524 Ave neighs/atom = 143.881 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.202459589417, Press = 1.37913851028603 Setting up Verlet run ... Unit style : metal Current step : 688000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 688000 -8920.8351 -8920.8351 -9064.6108 -9064.6108 278.14379 278.14379 90835.308 90835.308 -5134.0377 -5134.0377 689000 -8920.7282 -8920.7282 -9060.4688 -9060.4688 270.33766 270.33766 90781.688 90781.688 3379.3306 3379.3306 Loop time of 49.6857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.802 hours/ns, 20.126 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.201 | 49.201 | 49.201 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16555 | 0.16555 | 0.16555 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29971 | 0.29971 | 0.29971 | 0.0 | 0.60 Other | | 0.01991 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575080 ave 575080 max 575080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575080 Ave neighs/atom = 143.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199456815068, Press = 1.43061082839144 Setting up Verlet run ... Unit style : metal Current step : 689000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 689000 -8920.7282 -8920.7282 -9060.4688 -9060.4688 270.33766 270.33766 90781.688 90781.688 3379.3306 3379.3306 690000 -8921.7743 -8921.7743 -9064.0961 -9064.0961 275.33121 275.33121 90833.695 90833.695 -1527.1087 -1527.1087 Loop time of 46.6365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.955 hours/ns, 21.442 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.028 | 46.028 | 46.028 | 0.0 | 98.70 Neigh | 0.014559 | 0.014559 | 0.014559 | 0.0 | 0.03 Comm | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38878 | 0.38878 | 0.38878 | 0.0 | 0.83 Other | | 0.0399 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575704 ave 575704 max 575704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575704 Ave neighs/atom = 143.926 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.199818726361, Press = 1.41403001064708 Setting up Verlet run ... Unit style : metal Current step : 690000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 690000 -8921.7743 -8921.7743 -9064.0961 -9064.0961 275.33121 275.33121 90833.695 90833.695 -1527.1087 -1527.1087 691000 -8917.2686 -8917.2686 -9060.5769 -9060.5769 277.23955 277.23955 90836.222 90836.222 -44.93106 -44.93106 Loop time of 49.1183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.759 ns/day, 13.644 hours/ns, 20.359 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 | 48.692 | 48.692 | 48.692 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065444 | 0.065444 | 0.065444 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32074 | 0.32074 | 0.32074 | 0.0 | 0.65 Other | | 0.04017 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575364 ave 575364 max 575364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575364 Ave neighs/atom = 143.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200961817529, Press = 1.46079764015557 Setting up Verlet run ... Unit style : metal Current step : 691000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 691000 -8917.2686 -8917.2686 -9060.5769 -9060.5769 277.23955 277.23955 90836.222 90836.222 -44.93106 -44.93106 692000 -8925.4855 -8925.4855 -9063.8581 -9063.8581 267.69114 267.69114 90839.801 90839.801 -1482.8902 -1482.8902 Loop time of 46.1437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.818 hours/ns, 21.671 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.696 | 45.696 | 45.696 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10631 | 0.10631 | 0.10631 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3015 | 0.3015 | 0.3015 | 0.0 | 0.65 Other | | 0.04012 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575380 ave 575380 max 575380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575380 Ave neighs/atom = 143.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201759871323, Press = 1.39495448266122 Setting up Verlet run ... Unit style : metal Current step : 692000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 692000 -8925.4855 -8925.4855 -9063.8581 -9063.8581 267.69114 267.69114 90839.801 90839.801 -1482.8902 -1482.8902 693000 -8919.9509 -8919.9509 -9060.9255 -9060.9255 272.72505 272.72505 90910.148 90910.148 -3680.9693 -3680.9693 Loop time of 46.9332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.841 ns/day, 13.037 hours/ns, 21.307 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.544 | 46.544 | 46.544 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045335 | 0.045335 | 0.045335 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26336 | 0.26336 | 0.26336 | 0.0 | 0.56 Other | | 0.08031 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575122 ave 575122 max 575122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575122 Ave neighs/atom = 143.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20338416068, Press = 1.4327136466024 Setting up Verlet run ... Unit style : metal Current step : 693000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 693000 -8919.9509 -8919.9509 -9060.9255 -9060.9255 272.72505 272.72505 90910.148 90910.148 -3680.9693 -3680.9693 694000 -8919.5076 -8919.5076 -9061.5805 -9061.5805 274.84971 274.84971 90832.225 90832.225 -310.48471 -310.48471 Loop time of 52.8412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.678 hours/ns, 18.925 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 | 52.144 | 52.144 | 52.144 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15672 | 0.15672 | 0.15672 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44005 | 0.44005 | 0.44005 | 0.0 | 0.83 Other | | 0.1001 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574708 ave 574708 max 574708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574708 Ave neighs/atom = 143.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203738264016, Press = 1.44902899268502 Setting up Verlet run ... Unit style : metal Current step : 694000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 694000 -8919.5076 -8919.5076 -9061.5805 -9061.5805 274.84971 274.84971 90832.225 90832.225 -310.48471 -310.48471 695000 -8921.6355 -8921.6355 -9061.5477 -9061.5477 270.66948 270.66948 90839.263 90839.263 -675.10438 -675.10438 Loop time of 53.9872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 14.996 hours/ns, 18.523 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.411 | 53.411 | 53.411 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065398 | 0.065398 | 0.065398 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41047 | 0.41047 | 0.41047 | 0.0 | 0.76 Other | | 0.1002 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575372 ave 575372 max 575372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575372 Ave neighs/atom = 143.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206675733931, Press = 1.400035218883 Setting up Verlet run ... Unit style : metal Current step : 695000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 695000 -8921.6355 -8921.6355 -9061.5477 -9061.5477 270.66948 270.66948 90839.263 90839.263 -675.10438 -675.10438 696000 -8915.8361 -8915.8361 -9059.0396 -9059.0396 277.03693 277.03693 90789.112 90789.112 2643.0707 2643.0707 Loop time of 53.6212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.895 hours/ns, 18.649 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 | 53.092 | 53.092 | 53.092 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065324 | 0.065324 | 0.065324 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42236 | 0.42236 | 0.42236 | 0.0 | 0.79 Other | | 0.04115 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575326 ave 575326 max 575326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575326 Ave neighs/atom = 143.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207163644233, Press = 1.405489790148 Setting up Verlet run ... Unit style : metal Current step : 696000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 696000 -8915.8361 -8915.8361 -9059.0396 -9059.0396 277.03693 277.03693 90789.112 90789.112 2643.0707 2643.0707 697000 -8923.6622 -8923.6622 -9065.332 -9065.332 274.06984 274.06984 90798.985 90798.985 -863.73322 -863.73322 Loop time of 54.3374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.094 hours/ns, 18.404 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.661 | 53.661 | 53.661 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1456 | 0.1456 | 0.1456 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.491 | 0.491 | 0.491 | 0.0 | 0.90 Other | | 0.04009 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575358 ave 575358 max 575358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575358 Ave neighs/atom = 143.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207505050571, Press = 1.41206686167694 Setting up Verlet run ... Unit style : metal Current step : 697000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 697000 -8923.6622 -8923.6622 -9065.332 -9065.332 274.06984 274.06984 90798.985 90798.985 -863.73322 -863.73322 698000 -8924.6013 -8924.6013 -9064.4718 -9064.4718 270.58909 270.58909 90848.725 90848.725 -19.615578 -19.615578 Loop time of 54.06 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.017 hours/ns, 18.498 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 | 53.503 | 53.503 | 53.503 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40132 | 0.40132 | 0.40132 | 0.0 | 0.74 Other | | 0.02015 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575660 ave 575660 max 575660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575660 Ave neighs/atom = 143.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206873811307, Press = 1.38636843454035 Setting up Verlet run ... Unit style : metal Current step : 698000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 698000 -8924.6013 -8924.6013 -9064.4718 -9064.4718 270.58909 270.58909 90848.725 90848.725 -19.615578 -19.615578 699000 -8921.9108 -8921.9108 -9064.0086 -9064.0086 274.8977 274.8977 90819.053 90819.053 -885.79376 -885.79376 Loop time of 54.3729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.104 hours/ns, 18.392 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 | 53.808 | 53.808 | 53.808 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10542 | 0.10542 | 0.10542 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33945 | 0.33945 | 0.33945 | 0.0 | 0.62 Other | | 0.1201 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575226 ave 575226 max 575226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575226 Ave neighs/atom = 143.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204304396686, Press = 1.40883767732419 Setting up Verlet run ... Unit style : metal Current step : 699000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 699000 -8921.9108 -8921.9108 -9064.0086 -9064.0086 274.8977 274.8977 90819.053 90819.053 -885.79376 -885.79376 700000 -8923.9672 -8923.9672 -9064.1733 -9064.1733 271.23815 271.23815 90851.136 90851.136 791.51203 791.51203 Loop time of 53.11 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.753 hours/ns, 18.829 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 | 52.784 | 52.784 | 52.784 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044958 | 0.044958 | 0.044958 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.261 | 0.261 | 0.261 | 0.0 | 0.49 Other | | 0.02008 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575410 ave 575410 max 575410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575410 Ave neighs/atom = 143.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203890487908, Press = 1.36662304823146 Setting up Verlet run ... Unit style : metal Current step : 700000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 700000 -8923.9672 -8923.9672 -9064.1733 -9064.1733 271.23815 271.23815 90851.136 90851.136 791.51203 791.51203 701000 -8922.4993 -8922.4993 -9060.2659 -9060.2659 266.5188 266.5188 90922.903 90922.903 -1443.7839 -1443.7839 Loop time of 53.1674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.769 hours/ns, 18.809 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 | 52.55 | 52.55 | 52.55 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14652 | 0.14652 | 0.14652 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.41107 | 0.41107 | 0.41107 | 0.0 | 0.77 Other | | 0.06018 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575100 ave 575100 max 575100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575100 Ave neighs/atom = 143.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201800983148, Press = 1.40731651480932 Setting up Verlet run ... Unit style : metal Current step : 701000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 701000 -8922.4993 -8922.4993 -9060.2659 -9060.2659 266.5188 266.5188 90922.903 90922.903 -1443.7839 -1443.7839 702000 -8922.3833 -8922.3833 -9064.6314 -9064.6314 275.18872 275.18872 90886.573 90886.573 -630.14443 -630.14443 Loop time of 53.172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.770 hours/ns, 18.807 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 | 52.608 | 52.608 | 52.608 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084884 | 0.084884 | 0.084884 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37937 | 0.37937 | 0.37937 | 0.0 | 0.71 Other | | 0.09998 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574656 ave 574656 max 574656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574656 Ave neighs/atom = 143.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200879128655, Press = 1.37858529945409 Setting up Verlet run ... Unit style : metal Current step : 702000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 702000 -8922.3833 -8922.3833 -9064.6314 -9064.6314 275.18872 275.18872 90886.573 90886.573 -630.14443 -630.14443 703000 -8924.99 -8924.99 -9063.8957 -9063.8957 268.72265 268.72265 90854.323 90854.323 -1131.0461 -1131.0461 Loop time of 52.8053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.668 hours/ns, 18.937 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 | 52.209 | 52.209 | 52.209 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085534 | 0.085534 | 0.085534 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47043 | 0.47043 | 0.47043 | 0.0 | 0.89 Other | | 0.04002 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575008 ave 575008 max 575008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575008 Ave neighs/atom = 143.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198971205629, Press = 1.37730135915098 Setting up Verlet run ... Unit style : metal Current step : 703000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 703000 -8924.99 -8924.99 -9063.8957 -9063.8957 268.72265 268.72265 90854.323 90854.323 -1131.0461 -1131.0461 704000 -8919.1299 -8919.1299 -9061.384 -9061.384 275.20033 275.20033 90856.528 90856.528 -2081.6904 -2081.6904 Loop time of 52.4051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.557 hours/ns, 19.082 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 | 51.834 | 51.834 | 51.834 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065166 | 0.065166 | 0.065166 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44565 | 0.44565 | 0.44565 | 0.0 | 0.85 Other | | 0.06008 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575390 ave 575390 max 575390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575390 Ave neighs/atom = 143.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200225250192, Press = 1.40386846445086 Setting up Verlet run ... Unit style : metal Current step : 704000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 704000 -8919.1299 -8919.1299 -9061.384 -9061.384 275.20033 275.20033 90856.528 90856.528 -2081.6904 -2081.6904 705000 -8923.2405 -8923.2405 -9064.4761 -9064.4761 273.22982 273.22982 90886.822 90886.822 2727.9493 2727.9493 Loop time of 51.5574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.321 hours/ns, 19.396 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 | 51.012 | 51.012 | 51.012 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10534 | 0.10534 | 0.10534 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38994 | 0.38994 | 0.38994 | 0.0 | 0.76 Other | | 0.05004 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575098 ave 575098 max 575098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575098 Ave neighs/atom = 143.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200293950894, Press = 1.3989163643335 Setting up Verlet run ... Unit style : metal Current step : 705000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 705000 -8923.2405 -8923.2405 -9064.4761 -9064.4761 273.22982 273.22982 90886.822 90886.822 2727.9493 2727.9493 706000 -8922.9009 -8922.9009 -9064.3162 -9064.3162 273.57762 273.57762 90896.457 90896.457 -2606.7354 -2606.7354 Loop time of 48.2215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.792 ns/day, 13.395 hours/ns, 20.738 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.687 | 47.687 | 47.687 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40986 | 0.40986 | 0.40986 | 0.0 | 0.85 Other | | 0.01999 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574898 ave 574898 max 574898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574898 Ave neighs/atom = 143.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202415481314, Press = 1.35199162046557 Setting up Verlet run ... Unit style : metal Current step : 706000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 706000 -8922.9009 -8922.9009 -9064.3162 -9064.3162 273.57762 273.57762 90896.457 90896.457 -2606.7354 -2606.7354 707000 -8916.3282 -8916.3282 -9057.3865 -9057.3865 272.88671 272.88671 90827.856 90827.856 -2007.9229 -2007.9229 Loop time of 49.4695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.747 ns/day, 13.742 hours/ns, 20.214 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 | 48.985 | 48.985 | 48.985 | 0.0 | 99.02 Neigh | 0.038656 | 0.038656 | 0.038656 | 0.0 | 0.08 Comm | 0.12567 | 0.12567 | 0.12567 | 0.0 | 0.25 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.26055 | 0.26055 | 0.26055 | 0.0 | 0.53 Other | | 0.05989 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574620 ave 574620 max 574620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574620 Ave neighs/atom = 143.655 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.203665364564, Press = 1.37439705719338 Setting up Verlet run ... Unit style : metal Current step : 707000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 707000 -8916.3282 -8916.3282 -9057.3865 -9057.3865 272.88671 272.88671 90827.856 90827.856 -2007.9229 -2007.9229 708000 -8925.3361 -8925.3361 -9068.2798 -9068.2798 276.53412 276.53412 90853.998 90853.998 1787.8932 1787.8932 Loop time of 48.841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.769 ns/day, 13.567 hours/ns, 20.475 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 | 48.356 | 48.356 | 48.356 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31906 | 0.31906 | 0.31906 | 0.0 | 0.65 Other | | 0.06009 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575546 ave 575546 max 575546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575546 Ave neighs/atom = 143.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205718624696, Press = 1.36513889933119 Setting up Verlet run ... Unit style : metal Current step : 708000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 708000 -8925.3361 -8925.3361 -9068.2798 -9068.2798 276.53412 276.53412 90853.998 90853.998 1787.8932 1787.8932 709000 -8921.1219 -8921.1219 -9063.4583 -9063.4583 275.35928 275.35928 90880.999 90880.999 -487.38918 -487.38918 Loop time of 47.3783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.161 hours/ns, 21.107 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.94 | 46.94 | 46.94 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1253 | 0.1253 | 0.1253 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27286 | 0.27286 | 0.27286 | 0.0 | 0.58 Other | | 0.04038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575380 ave 575380 max 575380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575380 Ave neighs/atom = 143.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205547610562, Press = 1.40878447647576 Setting up Verlet run ... Unit style : metal Current step : 709000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 709000 -8921.1219 -8921.1219 -9063.4583 -9063.4583 275.35928 275.35928 90880.999 90880.999 -487.38918 -487.38918 710000 -8923.9515 -8923.9515 -9063.8598 -9063.8598 270.66217 270.66217 90877.73 90877.73 -2530.0872 -2530.0872 Loop time of 57.0937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.513 ns/day, 15.859 hours/ns, 17.515 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.585 | 56.585 | 56.585 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085864 | 0.085864 | 0.085864 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36232 | 0.36232 | 0.36232 | 0.0 | 0.63 Other | | 0.06034 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575174 ave 575174 max 575174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575174 Ave neighs/atom = 143.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208042132493, Press = 1.38011723356188 Setting up Verlet run ... Unit style : metal Current step : 710000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 710000 -8923.9515 -8923.9515 -9063.8598 -9063.8598 270.66217 270.66217 90877.73 90877.73 -2530.0872 -2530.0872 711000 -8917.8736 -8917.8736 -9061.8442 -9061.8442 278.52076 278.52076 90876.861 90876.861 -680.68369 -680.68369 Loop time of 55.8613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.547 ns/day, 15.517 hours/ns, 17.901 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 | 55.273 | 55.273 | 55.273 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16462 | 0.16462 | 0.16462 | 0.0 | 0.29 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36288 | 0.36288 | 0.36288 | 0.0 | 0.65 Other | | 0.06035 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574956 ave 574956 max 574956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574956 Ave neighs/atom = 143.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209123299988, Press = 1.36082804386863 Setting up Verlet run ... Unit style : metal Current step : 711000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 711000 -8917.8736 -8917.8736 -9061.8442 -9061.8442 278.52076 278.52076 90876.861 90876.861 -680.68369 -680.68369 712000 -8924.3063 -8924.3063 -9067.1511 -9067.1511 276.34304 276.34304 90872.059 90872.059 -17.948691 -17.948691 Loop time of 55.8287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.508 hours/ns, 17.912 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.215 | 55.215 | 55.215 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20613 | 0.20613 | 0.20613 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34732 | 0.34732 | 0.34732 | 0.0 | 0.62 Other | | 0.06025 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574954 ave 574954 max 574954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574954 Ave neighs/atom = 143.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21110718827, Press = 1.38731664006141 Setting up Verlet run ... Unit style : metal Current step : 712000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 712000 -8924.3063 -8924.3063 -9067.1511 -9067.1511 276.34304 276.34304 90872.059 90872.059 -17.948691 -17.948691 713000 -8922.6328 -8922.6328 -9063.8083 -9063.8083 273.11343 273.11343 90926.938 90926.938 -42.34761 -42.34761 Loop time of 54.2586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.072 hours/ns, 18.430 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.73 | 53.73 | 53.73 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065686 | 0.065686 | 0.065686 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38097 | 0.38097 | 0.38097 | 0.0 | 0.70 Other | | 0.08152 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575130 ave 575130 max 575130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575130 Ave neighs/atom = 143.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211055189268, Press = 1.33129289273799 Setting up Verlet run ... Unit style : metal Current step : 713000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 713000 -8922.6328 -8922.6328 -9063.8083 -9063.8083 273.11343 273.11343 90926.938 90926.938 -42.34761 -42.34761 714000 -8924.4074 -8924.4074 -9065.7385 -9065.7385 273.41459 273.41459 90871.241 90871.241 360.90677 360.90677 Loop time of 53.5235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.868 hours/ns, 18.683 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 | 52.938 | 52.938 | 52.938 | 0.0 | 98.91 Neigh | 0.038068 | 0.038068 | 0.038068 | 0.0 | 0.07 Comm | 0.1262 | 0.1262 | 0.1262 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36134 | 0.36134 | 0.36134 | 0.0 | 0.68 Other | | 0.05998 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574906 ave 574906 max 574906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574906 Ave neighs/atom = 143.726 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.208364819736, Press = 1.364484772036 Setting up Verlet run ... Unit style : metal Current step : 714000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 714000 -8924.4074 -8924.4074 -9065.7385 -9065.7385 273.41459 273.41459 90871.241 90871.241 360.90677 360.90677 715000 -8918.9985 -8918.9985 -9064.1822 -9064.1822 280.86766 280.86766 90859.302 90859.302 818.49077 818.49077 Loop time of 54.3855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.107 hours/ns, 18.387 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.902 | 53.902 | 53.902 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066729 | 0.066729 | 0.066729 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39698 | 0.39698 | 0.39698 | 0.0 | 0.73 Other | | 0.02019 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575086 ave 575086 max 575086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575086 Ave neighs/atom = 143.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209590791492, Press = 1.3421812820209 Setting up Verlet run ... Unit style : metal Current step : 715000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 715000 -8918.9985 -8918.9985 -9064.1822 -9064.1822 280.86766 280.86766 90859.302 90859.302 818.49077 818.49077 716000 -8926.5749 -8926.5749 -9068.2874 -9068.2874 274.15242 274.15242 90922.303 90922.303 -1785.2348 -1785.2348 Loop time of 54.2958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.082 hours/ns, 18.418 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.709 | 53.709 | 53.709 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12574 | 0.12574 | 0.12574 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38087 | 0.38087 | 0.38087 | 0.0 | 0.70 Other | | 0.08033 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575034 ave 575034 max 575034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575034 Ave neighs/atom = 143.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210814703157, Press = 1.32533613982778 Setting up Verlet run ... Unit style : metal Current step : 716000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 716000 -8926.5749 -8926.5749 -9068.2874 -9068.2874 274.15242 274.15242 90922.303 90922.303 -1785.2348 -1785.2348 717000 -8921.4283 -8921.4283 -9063.9062 -9063.9062 275.63297 275.63297 90803.125 90803.125 3449.4407 3449.4407 Loop time of 52.5575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.599 hours/ns, 19.027 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 | 51.901 | 51.901 | 51.901 | 0.0 | 98.75 Neigh | 0.058552 | 0.058552 | 0.058552 | 0.0 | 0.11 Comm | 0.14615 | 0.14615 | 0.14615 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43154 | 0.43154 | 0.43154 | 0.0 | 0.82 Other | | 0.02025 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574940 ave 574940 max 574940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574940 Ave neighs/atom = 143.735 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.212579383944, Press = 1.37274190660063 Setting up Verlet run ... Unit style : metal Current step : 717000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 717000 -8921.4283 -8921.4283 -9063.9062 -9063.9062 275.63297 275.63297 90803.125 90803.125 3449.4407 3449.4407 718000 -8922.7219 -8922.7219 -9064.7904 -9064.7904 274.84108 274.84108 90953.673 90953.673 -651.43675 -651.43675 Loop time of 50.9221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.145 hours/ns, 19.638 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 | 50.294 | 50.294 | 50.294 | 0.0 | 98.77 Neigh | 0.016287 | 0.016287 | 0.016287 | 0.0 | 0.03 Comm | 0.1455 | 0.1455 | 0.1455 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40568 | 0.40568 | 0.40568 | 0.0 | 0.80 Other | | 0.06012 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574884 ave 574884 max 574884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574884 Ave neighs/atom = 143.721 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.212791391398, Press = 1.34007563737165 Setting up Verlet run ... Unit style : metal Current step : 718000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 718000 -8922.7219 -8922.7219 -9064.7904 -9064.7904 274.84108 274.84108 90953.673 90953.673 -651.43675 -651.43675 719000 -8927.9581 -8927.9581 -9068.281 -9068.281 271.46414 271.46414 90873.857 90873.857 2932.0864 2932.0864 Loop time of 51.0004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.167 hours/ns, 19.608 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 | 50.473 | 50.473 | 50.473 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18594 | 0.18594 | 0.18594 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28169 | 0.28169 | 0.28169 | 0.0 | 0.55 Other | | 0.06025 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574914 ave 574914 max 574914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574914 Ave neighs/atom = 143.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214845238903, Press = 1.35797788915099 Setting up Verlet run ... Unit style : metal Current step : 719000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 719000 -8927.9581 -8927.9581 -9068.281 -9068.281 271.46414 271.46414 90873.857 90873.857 2932.0864 2932.0864 720000 -8923.1357 -8923.1357 -9064.5665 -9064.5665 273.60761 273.60761 90942.969 90942.969 -582.28657 -582.28657 Loop time of 52.1246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.479 hours/ns, 19.185 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 | 51.639 | 51.639 | 51.639 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093547 | 0.093547 | 0.093547 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37191 | 0.37191 | 0.37191 | 0.0 | 0.71 Other | | 0.02032 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575322 ave 575322 max 575322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575322 Ave neighs/atom = 143.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215976974049, Press = 1.38738754898348 Setting up Verlet run ... Unit style : metal Current step : 720000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 720000 -8923.1357 -8923.1357 -9064.5665 -9064.5665 273.60761 273.60761 90942.969 90942.969 -582.28657 -582.28657 721000 -8928.2719 -8928.2719 -9071.5891 -9071.5891 277.2568 277.2568 90964.536 90964.536 -1301.8583 -1301.8583 Loop time of 52.776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.660 hours/ns, 18.948 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 | 52.264 | 52.264 | 52.264 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15497 | 0.15497 | 0.15497 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33649 | 0.33649 | 0.33649 | 0.0 | 0.64 Other | | 0.02007 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574680 ave 574680 max 574680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574680 Ave neighs/atom = 143.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217544528302, Press = 1.30870983209292 Setting up Verlet run ... Unit style : metal Current step : 721000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 721000 -8928.2719 -8928.2719 -9071.5891 -9071.5891 277.2568 277.2568 90964.536 90964.536 -1301.8583 -1301.8583 722000 -8927.7795 -8927.7795 -9071.0989 -9071.0989 277.26112 277.26112 90945.483 90945.483 1138.1966 1138.1966 Loop time of 51.3269 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.257 hours/ns, 19.483 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 | 50.798 | 50.798 | 50.798 | 0.0 | 98.97 Neigh | 0.053509 | 0.053509 | 0.053509 | 0.0 | 0.10 Comm | 0.1462 | 0.1462 | 0.1462 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28197 | 0.28197 | 0.28197 | 0.0 | 0.55 Other | | 0.04736 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574434 ave 574434 max 574434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574434 Ave neighs/atom = 143.608 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.218740345552, Press = 1.34675143552076 Setting up Verlet run ... Unit style : metal Current step : 722000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 722000 -8927.7795 -8927.7795 -9071.0989 -9071.0989 277.26112 277.26112 90945.483 90945.483 1138.1966 1138.1966 723000 -8924.1783 -8924.1783 -9068.1088 -9068.1088 278.44319 278.44319 90992.244 90992.244 -1913.1015 -1913.1015 Loop time of 52.2156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.504 hours/ns, 19.151 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 | 51.615 | 51.615 | 51.615 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086306 | 0.086306 | 0.086306 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47401 | 0.47401 | 0.47401 | 0.0 | 0.91 Other | | 0.0404 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574898 ave 574898 max 574898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574898 Ave neighs/atom = 143.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21954105281, Press = 1.33483976922138 Setting up Verlet run ... Unit style : metal Current step : 723000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 723000 -8924.1783 -8924.1783 -9068.1088 -9068.1088 278.44319 278.44319 90992.244 90992.244 -1913.1015 -1913.1015 724000 -8928.7022 -8928.7022 -9070.8443 -9070.8443 274.98352 274.98352 90898.625 90898.625 1612.8172 1612.8172 Loop time of 50.2727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.965 hours/ns, 19.892 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 | 49.803 | 49.803 | 49.803 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066034 | 0.066034 | 0.066034 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36279 | 0.36279 | 0.36279 | 0.0 | 0.72 Other | | 0.04046 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574408 ave 574408 max 574408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574408 Ave neighs/atom = 143.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.222066749218, Press = 1.30704662698607 Setting up Verlet run ... Unit style : metal Current step : 724000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 724000 -8928.7022 -8928.7022 -9070.8443 -9070.8443 274.98352 274.98352 90898.625 90898.625 1612.8172 1612.8172 725000 -8930.6507 -8930.6507 -9071.3417 -9071.3417 272.17632 272.17632 90933.599 90933.599 448.98932 448.98932 Loop time of 50.2159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.949 hours/ns, 19.914 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 | 49.758 | 49.758 | 49.758 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096056 | 0.096056 | 0.096056 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32167 | 0.32167 | 0.32167 | 0.0 | 0.64 Other | | 0.04008 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574926 ave 574926 max 574926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574926 Ave neighs/atom = 143.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220736212376, Press = 1.32614271585822 Setting up Verlet run ... Unit style : metal Current step : 725000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 725000 -8930.6507 -8930.6507 -9071.3417 -9071.3417 272.17632 272.17632 90933.599 90933.599 448.98932 448.98932 726000 -8930.926 -8930.926 -9070.9863 -9070.9863 270.95615 270.95615 90959.24 90959.24 -2134.3046 -2134.3046 Loop time of 50.3166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.977 hours/ns, 19.874 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 | 49.835 | 49.835 | 49.835 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085682 | 0.085682 | 0.085682 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35577 | 0.35577 | 0.35577 | 0.0 | 0.71 Other | | 0.04008 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574770 ave 574770 max 574770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574770 Ave neighs/atom = 143.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219430683615, Press = 1.30023209304522 Setting up Verlet run ... Unit style : metal Current step : 726000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 726000 -8930.926 -8930.926 -9070.9863 -9070.9863 270.95615 270.95615 90959.24 90959.24 -2134.3046 -2134.3046 727000 -8930.6921 -8930.6921 -9070.2116 -9070.2116 269.90992 269.90992 90995.907 90995.907 -31.151312 -31.151312 Loop time of 49.8515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.733 ns/day, 13.848 hours/ns, 20.060 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 | 49.423 | 49.423 | 49.423 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30218 | 0.30218 | 0.30218 | 0.0 | 0.61 Other | | 0.02047 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574810 ave 574810 max 574810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574810 Ave neighs/atom = 143.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.217414491729, Press = 1.30110676906287 Setting up Verlet run ... Unit style : metal Current step : 727000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 727000 -8930.6921 -8930.6921 -9070.2116 -9070.2116 269.90992 269.90992 90995.907 90995.907 -31.151312 -31.151312 728000 -8927.5091 -8927.5091 -9068.5219 -9068.5219 272.79868 272.79868 91071.895 91071.895 -2454.9882 -2454.9882 Loop time of 47.6927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.248 hours/ns, 20.968 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.136 | 47.136 | 47.136 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20634 | 0.20634 | 0.20634 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29018 | 0.29018 | 0.29018 | 0.0 | 0.61 Other | | 0.06038 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574436 ave 574436 max 574436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574436 Ave neighs/atom = 143.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216068634048, Press = 1.34158117342245 Setting up Verlet run ... Unit style : metal Current step : 728000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 728000 -8927.5091 -8927.5091 -9068.5219 -9068.5219 272.79868 272.79868 91071.895 91071.895 -2454.9882 -2454.9882 729000 -8933.6406 -8933.6406 -9074.046 -9074.046 271.62384 271.62384 91040.506 91040.506 1488.6042 1488.6042 Loop time of 49.0709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.631 hours/ns, 20.379 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.672 | 48.672 | 48.672 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095765 | 0.095765 | 0.095765 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26253 | 0.26253 | 0.26253 | 0.0 | 0.53 Other | | 0.04016 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573762 ave 573762 max 573762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573762 Ave neighs/atom = 143.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214297010359, Press = 1.3210985225782 Setting up Verlet run ... Unit style : metal Current step : 729000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 729000 -8933.6406 -8933.6406 -9074.046 -9074.046 271.62384 271.62384 91040.506 91040.506 1488.6042 1488.6042 730000 -8928.8012 -8928.8012 -9069.6949 -9069.6949 272.56838 272.56838 91011.705 91011.705 699.37125 699.37125 Loop time of 50.5763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.708 ns/day, 14.049 hours/ns, 19.772 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 | 50.025 | 50.025 | 50.025 | 0.0 | 98.91 Neigh | 0.095506 | 0.095506 | 0.095506 | 0.0 | 0.19 Comm | 0.12617 | 0.12617 | 0.12617 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3101 | 0.3101 | 0.3101 | 0.0 | 0.61 Other | | 0.02003 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574166 ave 574166 max 574166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574166 Ave neighs/atom = 143.542 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.21517333632, Press = 1.29414511406984 Setting up Verlet run ... Unit style : metal Current step : 730000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 730000 -8928.8012 -8928.8012 -9069.6949 -9069.6949 272.56838 272.56838 91011.705 91011.705 699.37125 699.37125 731000 -8931.5296 -8931.5296 -9072.9128 -9072.9128 273.51545 273.51545 91000.38 91000.38 790.89014 790.89014 Loop time of 56.4277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.674 hours/ns, 17.722 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.883 | 55.883 | 55.883 | 0.0 | 99.03 Neigh | 0.03733 | 0.03733 | 0.03733 | 0.0 | 0.07 Comm | 0.11618 | 0.11618 | 0.11618 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29126 | 0.29126 | 0.29126 | 0.0 | 0.52 Other | | 0.1002 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574622 ave 574622 max 574622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574622 Ave neighs/atom = 143.655 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.216930143769, Press = 1.3416951900484 Setting up Verlet run ... Unit style : metal Current step : 731000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 731000 -8931.5296 -8931.5296 -9072.9128 -9072.9128 273.51545 273.51545 91000.38 91000.38 790.89014 790.89014 732000 -8930.32 -8930.32 -9070.4494 -9070.4494 271.0899 271.0899 91017.819 91017.819 -1830.4102 -1830.4102 Loop time of 59.417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.454 ns/day, 16.505 hours/ns, 16.830 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.64 | 58.64 | 58.64 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23685 | 0.23685 | 0.23685 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44005 | 0.44005 | 0.44005 | 0.0 | 0.74 Other | | 0.1002 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574558 ave 574558 max 574558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574558 Ave neighs/atom = 143.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216320554487, Press = 1.28551251385137 Setting up Verlet run ... Unit style : metal Current step : 732000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 732000 -8930.32 -8930.32 -9070.4494 -9070.4494 271.0899 271.0899 91017.819 91017.819 -1830.4102 -1830.4102 733000 -8933.6063 -8933.6063 -9073.268 -9073.268 270.1851 270.1851 90968.109 90968.109 -734.38369 -734.38369 Loop time of 49.8359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.843 hours/ns, 20.066 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.355 | 49.355 | 49.355 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087102 | 0.087102 | 0.087102 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35322 | 0.35322 | 0.35322 | 0.0 | 0.71 Other | | 0.0406 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574208 ave 574208 max 574208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574208 Ave neighs/atom = 143.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216242424208, Press = 1.29488552216555 Setting up Verlet run ... Unit style : metal Current step : 733000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 733000 -8933.6063 -8933.6063 -9073.268 -9073.268 270.1851 270.1851 90968.109 90968.109 -734.38369 -734.38369 734000 -8928.9203 -8928.9203 -9071.1739 -9071.1739 275.19922 275.19922 90981.135 90981.135 1066.1865 1066.1865 Loop time of 56.9014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.518 ns/day, 15.806 hours/ns, 17.574 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.243 | 56.243 | 56.243 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12551 | 0.12551 | 0.12551 | 0.0 | 0.22 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.51275 | 0.51275 | 0.51275 | 0.0 | 0.90 Other | | 0.02002 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574470 ave 574470 max 574470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574470 Ave neighs/atom = 143.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216308901732, Press = 1.31379111075991 Setting up Verlet run ... Unit style : metal Current step : 734000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 734000 -8928.9203 -8928.9203 -9071.1739 -9071.1739 275.19922 275.19922 90981.135 90981.135 1066.1865 1066.1865 735000 -8928.9806 -8928.9806 -9070.3532 -9070.3532 273.4949 273.4949 91032.435 91032.435 -2877.201 -2877.201 Loop time of 56.2915 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.637 hours/ns, 17.765 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 | 55.584 | 55.584 | 55.584 | 0.0 | 98.74 Neigh | 0.058664 | 0.058664 | 0.058664 | 0.0 | 0.10 Comm | 0.14626 | 0.14626 | 0.14626 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44185 | 0.44185 | 0.44185 | 0.0 | 0.78 Other | | 0.06024 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574026 ave 574026 max 574026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574026 Ave neighs/atom = 143.506 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.214449749232, Press = 1.31244448042886 Setting up Verlet run ... Unit style : metal Current step : 735000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 735000 -8928.9806 -8928.9806 -9070.3532 -9070.3532 273.4949 273.4949 91032.435 91032.435 -2877.201 -2877.201 736000 -8934.9686 -8934.9686 -9074.5837 -9074.5837 270.09493 270.09493 91028.416 91028.416 786.79694 786.79694 Loop time of 55.3565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.377 hours/ns, 18.065 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.774 | 54.774 | 54.774 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12601 | 0.12601 | 0.12601 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39525 | 0.39525 | 0.39525 | 0.0 | 0.71 Other | | 0.06105 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573956 ave 573956 max 573956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573956 Ave neighs/atom = 143.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212947043941, Press = 1.29851374070312 Setting up Verlet run ... Unit style : metal Current step : 736000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 736000 -8934.9686 -8934.9686 -9074.5837 -9074.5837 270.09493 270.09493 91028.416 91028.416 786.79694 786.79694 737000 -8930.0005 -8930.0005 -9070.5702 -9070.5702 271.94156 271.94156 91053.001 91053.001 1048.4978 1048.4978 Loop time of 52.8855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.690 hours/ns, 18.909 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 | 52.46 | 52.46 | 52.46 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066175 | 0.066175 | 0.066175 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31944 | 0.31944 | 0.31944 | 0.0 | 0.60 Other | | 0.04018 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574422 ave 574422 max 574422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574422 Ave neighs/atom = 143.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211879587117, Press = 1.34417035753195 Setting up Verlet run ... Unit style : metal Current step : 737000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 737000 -8930.0005 -8930.0005 -9070.5702 -9070.5702 271.94156 271.94156 91053.001 91053.001 1048.4978 1048.4978 738000 -8931.3797 -8931.3797 -9075.5629 -9075.5629 278.93227 278.93227 91044.635 91044.635 322.09553 322.09553 Loop time of 52.9183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.633 ns/day, 14.700 hours/ns, 18.897 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 | 52.54 | 52.54 | 52.54 | 0.0 | 99.29 Neigh | 0.035484 | 0.035484 | 0.035484 | 0.0 | 0.07 Comm | 0.086315 | 0.086315 | 0.086315 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23612 | 0.23612 | 0.23612 | 0.0 | 0.45 Other | | 0.02001 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573852 ave 573852 max 573852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573852 Ave neighs/atom = 143.463 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.209188671556, Press = 1.28725097054154 Setting up Verlet run ... Unit style : metal Current step : 738000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 738000 -8931.3797 -8931.3797 -9075.5629 -9075.5629 278.93227 278.93227 91044.635 91044.635 322.09553 322.09553 739000 -8928.0075 -8928.0075 -9070.367 -9070.367 275.40417 275.40417 91140.086 91140.086 -2494.7611 -2494.7611 Loop time of 43.5991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.111 hours/ns, 22.936 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.063 | 43.063 | 43.063 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065892 | 0.065892 | 0.065892 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39007 | 0.39007 | 0.39007 | 0.0 | 0.89 Other | | 0.08021 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573948 ave 573948 max 573948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573948 Ave neighs/atom = 143.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.2075975915, Press = 1.28578727032928 Setting up Verlet run ... Unit style : metal Current step : 739000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 739000 -8928.0075 -8928.0075 -9070.367 -9070.367 275.40417 275.40417 91140.086 91140.086 -2494.7611 -2494.7611 740000 -8936.1193 -8936.1193 -9075.0619 -9075.0619 268.79376 268.79376 91045.33 91045.33 1354.9841 1354.9841 Loop time of 42.7945 on 1 procs for 1000 steps with 4000 atoms Performance: 2.019 ns/day, 11.887 hours/ns, 23.367 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 | 42.188 | 42.188 | 42.188 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16614 | 0.16614 | 0.16614 | 0.0 | 0.39 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.39989 | 0.39989 | 0.39989 | 0.0 | 0.93 Other | | 0.04032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573440 ave 573440 max 573440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573440 Ave neighs/atom = 143.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206251943966, Press = 1.29991237772202 Setting up Verlet run ... Unit style : metal Current step : 740000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 740000 -8936.1193 -8936.1193 -9075.0619 -9075.0619 268.79376 268.79376 91045.33 91045.33 1354.9841 1354.9841 741000 -8930.0825 -8930.0825 -9070.9826 -9070.9826 272.58081 272.58081 91045.797 91045.797 2690.57 2690.57 Loop time of 40.7303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.121 ns/day, 11.314 hours/ns, 24.552 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.283 | 40.283 | 40.283 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10599 | 0.10599 | 0.10599 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32126 | 0.32126 | 0.32126 | 0.0 | 0.79 Other | | 0.02009 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574026 ave 574026 max 574026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574026 Ave neighs/atom = 143.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204442012907, Press = 1.2785316381209 Setting up Verlet run ... Unit style : metal Current step : 741000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 741000 -8930.0825 -8930.0825 -9070.9826 -9070.9826 272.58081 272.58081 91045.797 91045.797 2690.57 2690.57 742000 -8931.3625 -8931.3625 -9072.6165 -9072.6165 273.26533 273.26533 91067.002 91067.002 -2825.5492 -2825.5492 Loop time of 43.1659 on 1 procs for 1000 steps with 4000 atoms Performance: 2.002 ns/day, 11.991 hours/ns, 23.166 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.724 | 42.724 | 42.724 | 0.0 | 98.98 Neigh | 0.034528 | 0.034528 | 0.034528 | 0.0 | 0.08 Comm | 0.067358 | 0.067358 | 0.067358 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31979 | 0.31979 | 0.31979 | 0.0 | 0.74 Other | | 0.01989 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573298 ave 573298 max 573298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573298 Ave neighs/atom = 143.325 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.20384882388, Press = 1.27882468592454 Setting up Verlet run ... Unit style : metal Current step : 742000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 742000 -8931.3625 -8931.3625 -9072.6165 -9072.6165 273.26533 273.26533 91067.002 91067.002 -2825.5492 -2825.5492 743000 -8931.8346 -8931.8346 -9075.0867 -9075.0867 277.13091 277.13091 91075.394 91075.394 1836.6102 1836.6102 Loop time of 50.1495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.723 ns/day, 13.930 hours/ns, 19.940 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 | 49.664 | 49.664 | 49.664 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33339 | 0.33339 | 0.33339 | 0.0 | 0.66 Other | | 0.03185 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573962 ave 573962 max 573962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573962 Ave neighs/atom = 143.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204641843006, Press = 1.26323539445696 Setting up Verlet run ... Unit style : metal Current step : 743000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 743000 -8931.8346 -8931.8346 -9075.0867 -9075.0867 277.13091 277.13091 91075.394 91075.394 1836.6102 1836.6102 744000 -8933.626 -8933.626 -9074.79 -9074.79 273.09126 273.09126 91089.254 91089.254 1682.6058 1682.6058 Loop time of 46.9351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.841 ns/day, 13.038 hours/ns, 21.306 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 | 46.396 | 46.396 | 46.396 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085666 | 0.085666 | 0.085666 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43287 | 0.43287 | 0.43287 | 0.0 | 0.92 Other | | 0.02005 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574012 ave 574012 max 574012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574012 Ave neighs/atom = 143.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204140925383, Press = 1.26048280110629 Setting up Verlet run ... Unit style : metal Current step : 744000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 744000 -8933.626 -8933.626 -9074.79 -9074.79 273.09126 273.09126 91089.254 91089.254 1682.6058 1682.6058 745000 -8931.122 -8931.122 -9075.1915 -9075.1915 278.71227 278.71227 91130.851 91130.851 -2032.6013 -2032.6013 Loop time of 47.1273 on 1 procs for 1000 steps with 4000 atoms Performance: 1.833 ns/day, 13.091 hours/ns, 21.219 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.584 | 46.584 | 46.584 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097348 | 0.097348 | 0.097348 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36575 | 0.36575 | 0.36575 | 0.0 | 0.78 Other | | 0.0802 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573960 ave 573960 max 573960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573960 Ave neighs/atom = 143.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205506028595, Press = 1.23455306088803 Setting up Verlet run ... Unit style : metal Current step : 745000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 745000 -8931.122 -8931.122 -9075.1915 -9075.1915 278.71227 278.71227 91130.851 91130.851 -2032.6013 -2032.6013 746000 -8932.5198 -8932.5198 -9073.9193 -9073.9193 273.54699 273.54699 91128.659 91128.659 1870.9202 1870.9202 Loop time of 45.2994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.583 hours/ns, 22.075 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.741 | 44.741 | 44.741 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14566 | 0.14566 | 0.14566 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35276 | 0.35276 | 0.35276 | 0.0 | 0.78 Other | | 0.06006 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573444 ave 573444 max 573444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573444 Ave neighs/atom = 143.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205877326881, Press = 1.32479602882407 Setting up Verlet run ... Unit style : metal Current step : 746000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 746000 -8932.5198 -8932.5198 -9073.9193 -9073.9193 273.54699 273.54699 91128.659 91128.659 1870.9202 1870.9202 747000 -8930.1493 -8930.1493 -9073.2918 -9073.2918 276.91898 276.91898 91181.995 91181.995 89.624335 89.624335 Loop time of 47.0718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.075 hours/ns, 21.244 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.52 | 46.52 | 46.52 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065716 | 0.065716 | 0.065716 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43124 | 0.43124 | 0.43124 | 0.0 | 0.92 Other | | 0.05487 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573370 ave 573370 max 573370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573370 Ave neighs/atom = 143.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208679253786, Press = 1.27079816414501 Setting up Verlet run ... Unit style : metal Current step : 747000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 747000 -8930.1493 -8930.1493 -9073.2918 -9073.2918 276.91898 276.91898 91181.995 91181.995 89.624335 89.624335 748000 -8933.0778 -8933.0778 -9074.6142 -9074.6142 273.8118 273.8118 91086.714 91086.714 990.68894 990.68894 Loop time of 46.6832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.968 hours/ns, 21.421 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 | 46.156 | 46.156 | 46.156 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095924 | 0.095924 | 0.095924 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37066 | 0.37066 | 0.37066 | 0.0 | 0.79 Other | | 0.06008 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573466 ave 573466 max 573466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573466 Ave neighs/atom = 143.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208577915413, Press = 1.24665865890689 Setting up Verlet run ... Unit style : metal Current step : 748000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 748000 -8933.0778 -8933.0778 -9074.6142 -9074.6142 273.8118 273.8118 91086.714 91086.714 990.68894 990.68894 749000 -8935.7144 -8935.7144 -9074.5099 -9074.5099 268.5092 268.5092 91110.961 91110.961 100.38404 100.38404 Loop time of 45.077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.917 ns/day, 12.521 hours/ns, 22.184 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.59 | 44.59 | 44.59 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30151 | 0.30151 | 0.30151 | 0.0 | 0.67 Other | | 0.08012 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573960 ave 573960 max 573960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573960 Ave neighs/atom = 143.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208307750214, Press = 1.26992176973446 Setting up Verlet run ... Unit style : metal Current step : 749000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 749000 -8935.7144 -8935.7144 -9074.5099 -9074.5099 268.5092 268.5092 91110.961 91110.961 100.38404 100.38404 750000 -8932.7831 -8932.7831 -9073.8264 -9073.8264 272.85782 272.85782 91082.428 91082.428 1847.1618 1847.1618 Loop time of 42.3057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.042 ns/day, 11.752 hours/ns, 23.638 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.731 | 41.731 | 41.731 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085304 | 0.085304 | 0.085304 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40958 | 0.40958 | 0.40958 | 0.0 | 0.97 Other | | 0.08004 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573762 ave 573762 max 573762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573762 Ave neighs/atom = 143.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209941332416, Press = 1.27331216637862 Setting up Verlet run ... Unit style : metal Current step : 750000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 750000 -8932.7831 -8932.7831 -9073.8264 -9073.8264 272.85782 272.85782 91082.428 91082.428 1847.1618 1847.1618 751000 -8937.4932 -8937.4932 -9075.9331 -9075.9331 267.82129 267.82129 91199.152 91199.152 -3279.6286 -3279.6286 Loop time of 42.2566 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.738 hours/ns, 23.665 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.839 | 41.839 | 41.839 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085763 | 0.085763 | 0.085763 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31175 | 0.31175 | 0.31175 | 0.0 | 0.74 Other | | 0.01999 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574080 ave 574080 max 574080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574080 Ave neighs/atom = 143.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209812428448, Press = 1.27857601835531 Setting up Verlet run ... Unit style : metal Current step : 751000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 751000 -8937.4932 -8937.4932 -9075.9331 -9075.9331 267.82129 267.82129 91199.152 91199.152 -3279.6286 -3279.6286 752000 -8930.9964 -8930.9964 -9074.1437 -9074.1437 276.92823 276.92823 91113.154 91113.154 2777.5223 2777.5223 Loop time of 42.588 on 1 procs for 1000 steps with 4000 atoms Performance: 2.029 ns/day, 11.830 hours/ns, 23.481 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.014 | 42.014 | 42.014 | 0.0 | 98.65 Neigh | 0.035394 | 0.035394 | 0.035394 | 0.0 | 0.08 Comm | 0.085116 | 0.085116 | 0.085116 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37345 | 0.37345 | 0.37345 | 0.0 | 0.88 Other | | 0.08027 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573456 ave 573456 max 573456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573456 Ave neighs/atom = 143.364 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.211695248712, Press = 1.28664723920425 Setting up Verlet run ... Unit style : metal Current step : 752000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 752000 -8930.9964 -8930.9964 -9074.1437 -9074.1437 276.92823 276.92823 91113.154 91113.154 2777.5223 2777.5223 753000 -8937.9237 -8937.9237 -9080.9463 -9080.9463 276.687 276.687 91143.157 91143.157 -1535.8814 -1535.8814 Loop time of 42.6665 on 1 procs for 1000 steps with 4000 atoms Performance: 2.025 ns/day, 11.852 hours/ns, 23.438 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.167 | 42.167 | 42.167 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11582 | 0.11582 | 0.11582 | 0.0 | 0.27 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.364 | 0.364 | 0.364 | 0.0 | 0.85 Other | | 0.01998 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573914 ave 573914 max 573914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573914 Ave neighs/atom = 143.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213076044934, Press = 1.24973272761871 Setting up Verlet run ... Unit style : metal Current step : 753000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 753000 -8937.9237 -8937.9237 -9080.9463 -9080.9463 276.687 276.687 91143.157 91143.157 -1535.8814 -1535.8814 754000 -8931.8129 -8931.8129 -9075.7801 -9075.7801 278.51434 278.51434 91234.951 91234.951 -771.03055 -771.03055 Loop time of 42.6214 on 1 procs for 1000 steps with 4000 atoms Performance: 2.027 ns/day, 11.839 hours/ns, 23.462 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.054 | 42.054 | 42.054 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065523 | 0.065523 | 0.065523 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4417 | 0.4417 | 0.4417 | 0.0 | 1.04 Other | | 0.05988 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573708 ave 573708 max 573708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573708 Ave neighs/atom = 143.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214805473278, Press = 1.26037538793068 Setting up Verlet run ... Unit style : metal Current step : 754000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 754000 -8931.8129 -8931.8129 -9075.7801 -9075.7801 278.51434 278.51434 91234.951 91234.951 -771.03055 -771.03055 755000 -8936.6577 -8936.6577 -9077.5195 -9077.5195 272.50666 272.50666 91212.3 91212.3 -952.60025 -952.60025 Loop time of 43.4926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.081 hours/ns, 22.992 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.094 | 43.094 | 43.094 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065276 | 0.065276 | 0.065276 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29302 | 0.29302 | 0.29302 | 0.0 | 0.67 Other | | 0.03987 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572914 ave 572914 max 572914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572914 Ave neighs/atom = 143.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215053041627, Press = 1.27040777516189 Setting up Verlet run ... Unit style : metal Current step : 755000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 755000 -8936.6577 -8936.6577 -9077.5195 -9077.5195 272.50666 272.50666 91212.3 91212.3 -952.60025 -952.60025 756000 -8935.8637 -8935.8637 -9078.709 -9078.709 276.34381 276.34381 91187.73 91187.73 1660.4429 1660.4429 Loop time of 50.5665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.046 hours/ns, 19.776 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 | 50.117 | 50.117 | 50.117 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12635 | 0.12635 | 0.12635 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3029 | 0.3029 | 0.3029 | 0.0 | 0.60 Other | | 0.02016 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573234 ave 573234 max 573234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573234 Ave neighs/atom = 143.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216269945111, Press = 1.30306815248178 Setting up Verlet run ... Unit style : metal Current step : 756000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 756000 -8935.8637 -8935.8637 -9078.709 -9078.709 276.34381 276.34381 91187.73 91187.73 1660.4429 1660.4429 757000 -8936.0424 -8936.0424 -9077.0415 -9077.0415 272.77235 272.77235 91234.816 91234.816 -107.10475 -107.10475 Loop time of 47.3996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.823 ns/day, 13.167 hours/ns, 21.097 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.815 | 46.815 | 46.815 | 0.0 | 98.77 Neigh | 0.048428 | 0.048428 | 0.048428 | 0.0 | 0.10 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3886 | 0.3886 | 0.3886 | 0.0 | 0.82 Other | | 0.04034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573036 ave 573036 max 573036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573036 Ave neighs/atom = 143.259 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.216358369743, Press = 1.27016815965887 Setting up Verlet run ... Unit style : metal Current step : 757000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 757000 -8936.0424 -8936.0424 -9077.0415 -9077.0415 272.77235 272.77235 91234.816 91234.816 -107.10475 -107.10475 758000 -8939.6335 -8939.6335 -9080.873 -9080.873 273.23731 273.23731 91207.094 91207.094 -2596.3791 -2596.3791 Loop time of 47.2912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.136 hours/ns, 21.146 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 | 46.871 | 46.871 | 46.871 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086297 | 0.086297 | 0.086297 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29327 | 0.29327 | 0.29327 | 0.0 | 0.62 Other | | 0.04017 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573110 ave 573110 max 573110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573110 Ave neighs/atom = 143.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213886845492, Press = 1.23283242833055 Setting up Verlet run ... Unit style : metal Current step : 758000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 758000 -8939.6335 -8939.6335 -9080.873 -9080.873 273.23731 273.23731 91207.094 91207.094 -2596.3791 -2596.3791 759000 -8934.8127 -8934.8127 -9076.8072 -9076.8072 274.69801 274.69801 91242.253 91242.253 -3870.0539 -3870.0539 Loop time of 46.8259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.007 hours/ns, 21.356 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.246 | 46.246 | 46.246 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12647 | 0.12647 | 0.12647 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39327 | 0.39327 | 0.39327 | 0.0 | 0.84 Other | | 0.06028 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573318 ave 573318 max 573318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573318 Ave neighs/atom = 143.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213151037557, Press = 1.21418448786445 Setting up Verlet run ... Unit style : metal Current step : 759000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 759000 -8934.8127 -8934.8127 -9076.8072 -9076.8072 274.69801 274.69801 91242.253 91242.253 -3870.0539 -3870.0539 760000 -8940.1595 -8940.1595 -9079.6757 -9079.6757 269.90347 269.90347 91231.881 91231.881 -567.07502 -567.07502 Loop time of 43.3465 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.041 hours/ns, 23.070 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.768 | 42.768 | 42.768 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086848 | 0.086848 | 0.086848 | 0.0 | 0.20 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.43097 | 0.43097 | 0.43097 | 0.0 | 0.99 Other | | 0.06059 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572800 ave 572800 max 572800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572800 Ave neighs/atom = 143.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211416373509, Press = 1.27222141724577 Setting up Verlet run ... Unit style : metal Current step : 760000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 760000 -8940.1595 -8940.1595 -9079.6757 -9079.6757 269.90347 269.90347 91231.881 91231.881 -567.07502 -567.07502 761000 -8934.8417 -8934.8417 -9078.2703 -9078.2703 277.47241 277.47241 91185.301 91185.301 4716.699 4716.699 Loop time of 44.3053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.307 hours/ns, 22.571 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.985 | 43.985 | 43.985 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066378 | 0.066378 | 0.066378 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23388 | 0.23388 | 0.23388 | 0.0 | 0.53 Other | | 0.02029 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573004 ave 573004 max 573004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573004 Ave neighs/atom = 143.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210248977608, Press = 1.27648987812364 Setting up Verlet run ... Unit style : metal Current step : 761000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 761000 -8934.8417 -8934.8417 -9078.2703 -9078.2703 277.47241 277.47241 91185.301 91185.301 4716.699 4716.699 762000 -8937.9913 -8937.9913 -9079.1161 -9079.1161 273.01549 273.01549 91207.305 91207.305 -279.22896 -279.22896 Loop time of 45.4669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.630 hours/ns, 21.994 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.975 | 44.975 | 44.975 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074046 | 0.074046 | 0.074046 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3776 | 0.3776 | 0.3776 | 0.0 | 0.83 Other | | 0.04035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573142 ave 573142 max 573142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573142 Ave neighs/atom = 143.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209545791579, Press = 1.25321626683475 Setting up Verlet run ... Unit style : metal Current step : 762000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 762000 -8937.9913 -8937.9913 -9079.1161 -9079.1161 273.01549 273.01549 91207.305 91207.305 -279.22896 -279.22896 763000 -8934.8556 -8934.8556 -9075.1132 -9075.1132 271.33793 271.33793 91239.075 91239.075 -119.9869 -119.9869 Loop time of 47.2048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.112 hours/ns, 21.184 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.586 | 46.586 | 46.586 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16671 | 0.16671 | 0.16671 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42181 | 0.42181 | 0.42181 | 0.0 | 0.89 Other | | 0.03031 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573164 ave 573164 max 573164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573164 Ave neighs/atom = 143.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211316213712, Press = 1.23141898831035 Setting up Verlet run ... Unit style : metal Current step : 763000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 763000 -8934.8556 -8934.8556 -9075.1132 -9075.1132 271.33793 271.33793 91239.075 91239.075 -119.9869 -119.9869 764000 -8937.7181 -8937.7181 -9083.2713 -9083.2713 281.58249 281.58249 91300.673 91300.673 285.23442 285.23442 Loop time of 45.1921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.553 hours/ns, 22.128 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.63 | 44.63 | 44.63 | 0.0 | 98.76 Neigh | 0.073009 | 0.073009 | 0.073009 | 0.0 | 0.16 Comm | 0.059341 | 0.059341 | 0.059341 | 0.0 | 0.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35171 | 0.35171 | 0.35171 | 0.0 | 0.78 Other | | 0.07832 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572996 ave 572996 max 572996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572996 Ave neighs/atom = 143.249 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.212357144283, Press = 1.27564927079722 Setting up Verlet run ... Unit style : metal Current step : 764000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 764000 -8937.7181 -8937.7181 -9083.2713 -9083.2713 281.58249 281.58249 91300.673 91300.673 285.23442 285.23442 765000 -8937.5008 -8937.5008 -9080.9231 -9080.9231 277.46012 277.46012 91325.857 91325.857 -2180.8866 -2180.8866 Loop time of 44.0061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.724 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.502 | 43.502 | 43.502 | 0.0 | 98.86 Neigh | 0.03165 | 0.03165 | 0.03165 | 0.0 | 0.07 Comm | 0.084705 | 0.084705 | 0.084705 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36706 | 0.36706 | 0.36706 | 0.0 | 0.83 Other | | 0.02036 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573632 ave 573632 max 573632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573632 Ave neighs/atom = 143.408 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.214525266652, Press = 1.23127615308258 Setting up Verlet run ... Unit style : metal Current step : 765000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 765000 -8937.5008 -8937.5008 -9080.9231 -9080.9231 277.46012 277.46012 91325.857 91325.857 -2180.8866 -2180.8866 766000 -8940.3723 -8940.3723 -9082.3526 -9082.3526 274.67065 274.67065 91310.014 91310.014 500.40989 500.40989 Loop time of 42.6223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.027 ns/day, 11.840 hours/ns, 23.462 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.171 | 42.171 | 42.171 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10588 | 0.10588 | 0.10588 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3249 | 0.3249 | 0.3249 | 0.0 | 0.76 Other | | 0.02041 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572302 ave 572302 max 572302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572302 Ave neighs/atom = 143.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214886703907, Press = 1.24694197475146 Setting up Verlet run ... Unit style : metal Current step : 766000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 766000 -8940.3723 -8940.3723 -9082.3526 -9082.3526 274.67065 274.67065 91310.014 91310.014 500.40989 500.40989 767000 -8938.5906 -8938.5906 -9080.6871 -9080.6871 274.89523 274.89523 91279.848 91279.848 447.84892 447.84892 Loop time of 44.6487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.402 hours/ns, 22.397 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.148 | 44.148 | 44.148 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12525 | 0.12525 | 0.12525 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33502 | 0.33502 | 0.33502 | 0.0 | 0.75 Other | | 0.04041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572732 ave 572732 max 572732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572732 Ave neighs/atom = 143.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213634309482, Press = 1.22706203592497 Setting up Verlet run ... Unit style : metal Current step : 767000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 767000 -8938.5906 -8938.5906 -9080.6871 -9080.6871 274.89523 274.89523 91279.848 91279.848 447.84892 447.84892 768000 -8945.3637 -8945.3637 -9085.3685 -9085.3685 270.84871 270.84871 91347.778 91347.778 54.310262 54.310262 Loop time of 42.2714 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.742 hours/ns, 23.657 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.926 | 41.926 | 41.926 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086504 | 0.086504 | 0.086504 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22186 | 0.22186 | 0.22186 | 0.0 | 0.52 Other | | 0.0369 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572630 ave 572630 max 572630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572630 Ave neighs/atom = 143.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211426569082, Press = 1.24571546256663 Setting up Verlet run ... Unit style : metal Current step : 768000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 768000 -8945.3637 -8945.3637 -9085.3685 -9085.3685 270.84871 270.84871 91347.778 91347.778 54.310262 54.310262 769000 -8939.7073 -8939.7073 -9081.0184 -9081.0184 273.37598 273.37598 91374.677 91374.677 647.96325 647.96325 Loop time of 43.8132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.972 ns/day, 12.170 hours/ns, 22.824 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.304 | 43.304 | 43.304 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079314 | 0.079314 | 0.079314 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40951 | 0.40951 | 0.40951 | 0.0 | 0.93 Other | | 0.02076 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572214 ave 572214 max 572214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572214 Ave neighs/atom = 143.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210471861982, Press = 1.26463959938073 Setting up Verlet run ... Unit style : metal Current step : 769000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 769000 -8939.7073 -8939.7073 -9081.0184 -9081.0184 273.37598 273.37598 91374.677 91374.677 647.96325 647.96325 770000 -8944.1343 -8944.1343 -9083.0881 -9083.0881 268.81551 268.81551 91364.81 91364.81 -2322.2798 -2322.2798 Loop time of 44.8975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.924 ns/day, 12.472 hours/ns, 22.273 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.449 | 44.449 | 44.449 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046381 | 0.046381 | 0.046381 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36081 | 0.36081 | 0.36081 | 0.0 | 0.80 Other | | 0.04085 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572294 ave 572294 max 572294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572294 Ave neighs/atom = 143.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208574273635, Press = 1.24567674667915 Setting up Verlet run ... Unit style : metal Current step : 770000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 770000 -8944.1343 -8944.1343 -9083.0881 -9083.0881 268.81551 268.81551 91364.81 91364.81 -2322.2798 -2322.2798 771000 -8938.3566 -8938.3566 -9079.9922 -9079.9922 274.00353 274.00353 91396.666 91396.666 -2175.9204 -2175.9204 Loop time of 45.3779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.605 hours/ns, 22.037 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.002 | 45.002 | 45.002 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 0.23 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.2494 | 0.2494 | 0.2494 | 0.0 | 0.55 Other | | 0.02025 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572126 ave 572126 max 572126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572126 Ave neighs/atom = 143.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207633843492, Press = 1.25985666331158 Setting up Verlet run ... Unit style : metal Current step : 771000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 771000 -8938.3566 -8938.3566 -9079.9922 -9079.9922 274.00353 274.00353 91396.666 91396.666 -2175.9204 -2175.9204 772000 -8944.8335 -8944.8335 -9085.4682 -9085.4682 272.06729 272.06729 91411.491 91411.491 257.69644 257.69644 Loop time of 42.8786 on 1 procs for 1000 steps with 4000 atoms Performance: 2.015 ns/day, 11.911 hours/ns, 23.322 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.41 | 42.41 | 42.41 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32204 | 0.32204 | 0.32204 | 0.0 | 0.75 Other | | 0.0402 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571962 ave 571962 max 571962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571962 Ave neighs/atom = 142.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206787408811, Press = 1.22539896367253 Setting up Verlet run ... Unit style : metal Current step : 772000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 772000 -8944.8335 -8944.8335 -9085.4682 -9085.4682 272.06729 272.06729 91411.491 91411.491 257.69644 257.69644 773000 -8946.8744 -8946.8744 -9083.7782 -9083.7782 264.84972 264.84972 91440.411 91440.411 -300.0213 -300.0213 Loop time of 40.7331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.121 ns/day, 11.315 hours/ns, 24.550 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.245 | 40.245 | 40.245 | 0.0 | 98.80 Neigh | 0.038121 | 0.038121 | 0.038121 | 0.0 | 0.09 Comm | 0.10939 | 0.10939 | 0.10939 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27178 | 0.27178 | 0.27178 | 0.0 | 0.67 Other | | 0.06904 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572388 ave 572388 max 572388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572388 Ave neighs/atom = 143.097 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.206496809008, Press = 1.24695367691044 Setting up Verlet run ... Unit style : metal Current step : 773000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 773000 -8946.8744 -8946.8744 -9083.7782 -9083.7782 264.84972 264.84972 91440.411 91440.411 -300.0213 -300.0213 774000 -8942.8048 -8942.8048 -9083.4391 -9083.4391 272.06648 272.06648 91462.671 91462.671 -82.225435 -82.225435 Loop time of 37.4986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.304 ns/day, 10.416 hours/ns, 26.668 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.989 | 36.989 | 36.989 | 0.0 | 98.64 Neigh | 0.038615 | 0.038615 | 0.038615 | 0.0 | 0.10 Comm | 0.10683 | 0.10683 | 0.10683 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32378 | 0.32378 | 0.32378 | 0.0 | 0.86 Other | | 0.04054 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572132 ave 572132 max 572132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572132 Ave neighs/atom = 143.033 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.203646310708, Press = 1.20853744640499 Setting up Verlet run ... Unit style : metal Current step : 774000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 774000 -8942.8048 -8942.8048 -9083.4391 -9083.4391 272.06648 272.06648 91462.671 91462.671 -82.225435 -82.225435 775000 -8945.4946 -8945.4946 -9084.6428 -9084.6428 269.19165 269.19165 91496.409 91496.409 -1171.9116 -1171.9116 Loop time of 54.6265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.174 hours/ns, 18.306 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.107 | 54.107 | 54.107 | 0.0 | 99.05 Neigh | 0.035614 | 0.035614 | 0.035614 | 0.0 | 0.07 Comm | 0.076444 | 0.076444 | 0.076444 | 0.0 | 0.14 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.375 | 0.375 | 0.375 | 0.0 | 0.69 Other | | 0.03195 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571764 ave 571764 max 571764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571764 Ave neighs/atom = 142.941 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.203816788034, Press = 1.25374939780591 Setting up Verlet run ... Unit style : metal Current step : 775000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 775000 -8945.4946 -8945.4946 -9084.6428 -9084.6428 269.19165 269.19165 91496.409 91496.409 -1171.9116 -1171.9116 776000 -8939.4961 -8939.4961 -9086.5681 -9086.5681 284.52086 284.52086 91461.006 91461.006 -1146.5749 -1146.5749 Loop time of 56.9766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.827 hours/ns, 17.551 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.148 | 56.148 | 56.148 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18297 | 0.18297 | 0.18297 | 0.0 | 0.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.5486 | 0.5486 | 0.5486 | 0.0 | 0.96 Other | | 0.09733 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571196 ave 571196 max 571196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571196 Ave neighs/atom = 142.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205549219519, Press = 1.19985638504511 Setting up Verlet run ... Unit style : metal Current step : 776000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 776000 -8939.4961 -8939.4961 -9086.5681 -9086.5681 284.52086 284.52086 91461.006 91461.006 -1146.5749 -1146.5749 777000 -8945.1295 -8945.1295 -9086.0996 -9086.0996 272.71626 272.71626 91396.867 91396.867 -551.22535 -551.22535 Loop time of 51.5381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.316 hours/ns, 19.403 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 | 50.913 | 50.913 | 50.913 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19694 | 0.19694 | 0.19694 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40883 | 0.40883 | 0.40883 | 0.0 | 0.79 Other | | 0.01977 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571540 ave 571540 max 571540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571540 Ave neighs/atom = 142.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207106960152, Press = 1.23367599112393 Setting up Verlet run ... Unit style : metal Current step : 777000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 777000 -8945.1295 -8945.1295 -9086.0996 -9086.0996 272.71626 272.71626 91396.867 91396.867 -551.22535 -551.22535 778000 -8946.55 -8946.55 -9086.5307 -9086.5307 270.80201 270.80201 91492.666 91492.666 -1707.5758 -1707.5758 Loop time of 54.8281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.230 hours/ns, 18.239 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 | 54.335 | 54.335 | 54.335 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35499 | 0.35499 | 0.35499 | 0.0 | 0.65 Other | | 0.03836 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571872 ave 571872 max 571872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571872 Ave neighs/atom = 142.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20882897577, Press = 1.23583514833625 Setting up Verlet run ... Unit style : metal Current step : 778000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 778000 -8946.55 -8946.55 -9086.5307 -9086.5307 270.80201 270.80201 91492.666 91492.666 -1707.5758 -1707.5758 779000 -8948.0863 -8948.0863 -9087.5515 -9087.5515 269.8049 269.8049 91385.75 91385.75 2547.4195 2547.4195 Loop time of 58.8109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.336 hours/ns, 17.004 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 | 58.369 | 58.369 | 58.369 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0997 | 0.0997 | 0.0997 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32264 | 0.32264 | 0.32264 | 0.0 | 0.55 Other | | 0.01957 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571102 ave 571102 max 571102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571102 Ave neighs/atom = 142.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208395076845, Press = 1.26117218172505 Setting up Verlet run ... Unit style : metal Current step : 779000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 779000 -8948.0863 -8948.0863 -9087.5515 -9087.5515 269.8049 269.8049 91385.75 91385.75 2547.4195 2547.4195 780000 -8942.0293 -8942.0293 -9083.7221 -9083.7221 274.11445 274.11445 91471.187 91471.187 -2617.7657 -2617.7657 Loop time of 42.31 on 1 procs for 1000 steps with 4000 atoms Performance: 2.042 ns/day, 11.753 hours/ns, 23.635 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.867 | 41.867 | 41.867 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15367 | 0.15367 | 0.15367 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26917 | 0.26917 | 0.26917 | 0.0 | 0.64 Other | | 0.01995 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571900 ave 571900 max 571900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571900 Ave neighs/atom = 142.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207549792061, Press = 1.22531263722057 Setting up Verlet run ... Unit style : metal Current step : 780000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 780000 -8942.0293 -8942.0293 -9083.7221 -9083.7221 274.11445 274.11445 91471.187 91471.187 -2617.7657 -2617.7657 781000 -8952.9934 -8952.9934 -9090.1628 -9090.1628 265.36362 265.36362 91452.479 91452.479 813.92965 813.92965 Loop time of 54.7031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.195 hours/ns, 18.281 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.125 | 54.125 | 54.125 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099712 | 0.099712 | 0.099712 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44329 | 0.44329 | 0.44329 | 0.0 | 0.81 Other | | 0.03542 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571362 ave 571362 max 571362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571362 Ave neighs/atom = 142.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206485518143, Press = 1.20856558469279 Setting up Verlet run ... Unit style : metal Current step : 781000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 781000 -8952.9934 -8952.9934 -9090.1628 -9090.1628 265.36362 265.36362 91452.479 91452.479 813.92965 813.92965 782000 -8943.1004 -8943.1004 -9087.1193 -9087.1193 278.61441 278.61441 91434.223 91434.223 166.2832 166.2832 Loop time of 53.2254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.785 hours/ns, 18.788 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 | 52.493 | 52.493 | 52.493 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16763 | 0.16763 | 0.16763 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.51233 | 0.51233 | 0.51233 | 0.0 | 0.96 Other | | 0.05279 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571566 ave 571566 max 571566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571566 Ave neighs/atom = 142.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205532161699, Press = 1.20454372155753 Setting up Verlet run ... Unit style : metal Current step : 782000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 782000 -8943.1004 -8943.1004 -9087.1193 -9087.1193 278.61441 278.61441 91434.223 91434.223 166.2832 166.2832 783000 -8946.0898 -8946.0898 -9090.1361 -9090.1361 278.66722 278.66722 91474.439 91474.439 -861.3465 -861.3465 Loop time of 48.5456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.485 hours/ns, 20.599 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 | 48.001 | 48.001 | 48.001 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16461 | 0.16461 | 0.16461 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32734 | 0.32734 | 0.32734 | 0.0 | 0.67 Other | | 0.05264 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571758 ave 571758 max 571758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571758 Ave neighs/atom = 142.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205170292331, Press = 1.21109696099724 Setting up Verlet run ... Unit style : metal Current step : 783000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 783000 -8946.0898 -8946.0898 -9090.1361 -9090.1361 278.66722 278.66722 91474.439 91474.439 -861.3465 -861.3465 784000 -8940.7623 -8940.7623 -9084.507 -9084.507 278.08389 278.08389 91524.263 91524.263 83.553508 83.553508 Loop time of 50.4435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.012 hours/ns, 19.824 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 | 49.827 | 49.827 | 49.827 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076462 | 0.076462 | 0.076462 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51361 | 0.51361 | 0.51361 | 0.0 | 1.02 Other | | 0.02663 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571520 ave 571520 max 571520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571520 Ave neighs/atom = 142.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207425453094, Press = 1.21769290741503 Setting up Verlet run ... Unit style : metal Current step : 784000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 784000 -8940.7623 -8940.7623 -9084.507 -9084.507 278.08389 278.08389 91524.263 91524.263 83.553508 83.553508 785000 -8947.6209 -8947.6209 -9086.9021 -9086.9021 269.44898 269.44898 91516.13 91516.13 -2764.5095 -2764.5095 Loop time of 51.1723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.215 hours/ns, 19.542 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 | 50.775 | 50.775 | 50.775 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096116 | 0.096116 | 0.096116 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2694 | 0.2694 | 0.2694 | 0.0 | 0.53 Other | | 0.03132 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571210 ave 571210 max 571210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571210 Ave neighs/atom = 142.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208239649571, Press = 1.22613465652909 Setting up Verlet run ... Unit style : metal Current step : 785000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 785000 -8947.6209 -8947.6209 -9086.9021 -9086.9021 269.44898 269.44898 91516.13 91516.13 -2764.5095 -2764.5095 786000 -8941.159 -8941.159 -9083.1654 -9083.1654 274.72111 274.72111 91426.573 91426.573 1296.2637 1296.2637 Loop time of 48.5301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.481 hours/ns, 20.606 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 | 47.975 | 47.975 | 47.975 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12459 | 0.12459 | 0.12459 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40106 | 0.40106 | 0.40106 | 0.0 | 0.83 Other | | 0.02903 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571244 ave 571244 max 571244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571244 Ave neighs/atom = 142.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210335890513, Press = 1.20657352118574 Setting up Verlet run ... Unit style : metal Current step : 786000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 786000 -8941.159 -8941.159 -9083.1654 -9083.1654 274.72111 274.72111 91426.573 91426.573 1296.2637 1296.2637 787000 -8946.4603 -8946.4603 -9084.9865 -9084.9865 267.98841 267.98841 91485.323 91485.323 -641.43795 -641.43795 Loop time of 50.1229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.923 hours/ns, 19.951 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 | 49.561 | 49.561 | 49.561 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15847 | 0.15847 | 0.15847 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35603 | 0.35603 | 0.35603 | 0.0 | 0.71 Other | | 0.04701 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571810 ave 571810 max 571810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571810 Ave neighs/atom = 142.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21184450708, Press = 1.23920239780212 Setting up Verlet run ... Unit style : metal Current step : 787000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 787000 -8946.4603 -8946.4603 -9084.9865 -9084.9865 267.98841 267.98841 91485.323 91485.323 -641.43795 -641.43795 788000 -8948.9926 -8948.9926 -9088.0725 -9088.0725 269.0594 269.0594 91481.029 91481.029 830.38608 830.38608 Loop time of 50.3059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.974 hours/ns, 19.878 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 | 49.804 | 49.804 | 49.804 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075177 | 0.075177 | 0.075177 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37633 | 0.37633 | 0.37633 | 0.0 | 0.75 Other | | 0.05051 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571354 ave 571354 max 571354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571354 Ave neighs/atom = 142.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212955085176, Press = 1.19030405952963 Setting up Verlet run ... Unit style : metal Current step : 788000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 788000 -8948.9926 -8948.9926 -9088.0725 -9088.0725 269.0594 269.0594 91481.029 91481.029 830.38608 830.38608 789000 -8943.7065 -8943.7065 -9085.2394 -9085.2394 273.80499 273.80499 91485.819 91485.819 1806.7038 1806.7038 Loop time of 32.0359 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.899 hours/ns, 31.215 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.651 | 31.651 | 31.651 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046636 | 0.046636 | 0.046636 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28639 | 0.28639 | 0.28639 | 0.0 | 0.89 Other | | 0.05224 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571256 ave 571256 max 571256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571256 Ave neighs/atom = 142.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211677846865, Press = 1.18198818428422 Setting up Verlet run ... Unit style : metal Current step : 789000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 789000 -8943.7065 -8943.7065 -9085.2394 -9085.2394 273.80499 273.80499 91485.819 91485.819 1806.7038 1806.7038 790000 -8946.7693 -8946.7693 -9086.7342 -9086.7342 270.77148 270.77148 91482.444 91482.444 1796.1984 1796.1984 Loop time of 29.3494 on 1 procs for 1000 steps with 4000 atoms Performance: 2.944 ns/day, 8.153 hours/ns, 34.072 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.98 | 28.98 | 28.98 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086496 | 0.086496 | 0.086496 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2622 | 0.2622 | 0.2622 | 0.0 | 0.89 Other | | 0.02049 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571132 ave 571132 max 571132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571132 Ave neighs/atom = 142.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209552807201, Press = 1.20245200402646 Setting up Verlet run ... Unit style : metal Current step : 790000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 790000 -8946.7693 -8946.7693 -9086.7342 -9086.7342 270.77148 270.77148 91482.444 91482.444 1796.1984 1796.1984 791000 -8947.7685 -8947.7685 -9086.7396 -9086.7396 268.84902 268.84902 91534.679 91534.679 -1575.5159 -1575.5159 Loop time of 29.6695 on 1 procs for 1000 steps with 4000 atoms Performance: 2.912 ns/day, 8.242 hours/ns, 33.705 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.299 | 29.299 | 29.299 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095713 | 0.095713 | 0.095713 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25349 | 0.25349 | 0.25349 | 0.0 | 0.85 Other | | 0.02083 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571194 ave 571194 max 571194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571194 Ave neighs/atom = 142.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209798131177, Press = 1.20924863654432 Setting up Verlet run ... Unit style : metal Current step : 791000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 791000 -8947.7685 -8947.7685 -9086.7396 -9086.7396 268.84902 268.84902 91534.679 91534.679 -1575.5159 -1575.5159 792000 -8944.2331 -8944.2331 -9086.4124 -9086.4124 275.05536 275.05536 91509.448 91509.448 -821.02504 -821.02504 Loop time of 31.1169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.777 ns/day, 8.644 hours/ns, 32.137 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.827 | 30.827 | 30.827 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066804 | 0.066804 | 0.066804 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20235 | 0.20235 | 0.20235 | 0.0 | 0.65 Other | | 0.02068 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571048 ave 571048 max 571048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571048 Ave neighs/atom = 142.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20807188933, Press = 1.19882476865252 Setting up Verlet run ... Unit style : metal Current step : 792000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 792000 -8944.2331 -8944.2331 -9086.4124 -9086.4124 275.05536 275.05536 91509.448 91509.448 -821.02504 -821.02504 793000 -8950.7573 -8950.7573 -9087.2244 -9087.2244 264.00489 264.00489 91485.213 91485.213 3296.0868 3296.0868 Loop time of 30.3746 on 1 procs for 1000 steps with 4000 atoms Performance: 2.844 ns/day, 8.437 hours/ns, 32.922 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.099 | 30.099 | 30.099 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093974 | 0.093974 | 0.093974 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.53 Other | | 0.02024 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571088 ave 571088 max 571088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571088 Ave neighs/atom = 142.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206528552566, Press = 1.19726663561091 Setting up Verlet run ... Unit style : metal Current step : 793000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 793000 -8950.7573 -8950.7573 -9087.2244 -9087.2244 264.00489 264.00489 91485.213 91485.213 3296.0868 3296.0868 794000 -8943.3607 -8943.3607 -9085.8489 -9085.8489 275.65298 275.65298 91543.168 91543.168 1442.7596 1442.7596 Loop time of 30.0625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.874 ns/day, 8.351 hours/ns, 33.264 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.763 | 29.763 | 29.763 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0669 | 0.0669 | 0.0669 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21211 | 0.21211 | 0.21211 | 0.0 | 0.71 Other | | 0.02032 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571516 ave 571516 max 571516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571516 Ave neighs/atom = 142.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205491633477, Press = 1.21114738772487 Setting up Verlet run ... Unit style : metal Current step : 794000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 794000 -8943.3607 -8943.3607 -9085.8489 -9085.8489 275.65298 275.65298 91543.168 91543.168 1442.7596 1442.7596 795000 -8944.8666 -8944.8666 -9087.5134 -9087.5134 275.95997 275.95997 91608.287 91608.287 -1839.1619 -1839.1619 Loop time of 28.8621 on 1 procs for 1000 steps with 4000 atoms Performance: 2.994 ns/day, 8.017 hours/ns, 34.648 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.561 | 28.561 | 28.561 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066565 | 0.066565 | 0.066565 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21419 | 0.21419 | 0.21419 | 0.0 | 0.74 Other | | 0.02047 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570576 ave 570576 max 570576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570576 Ave neighs/atom = 142.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205662485624, Press = 1.17799395009989 Setting up Verlet run ... Unit style : metal Current step : 795000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 795000 -8944.8666 -8944.8666 -9087.5134 -9087.5134 275.95997 275.95997 91608.287 91608.287 -1839.1619 -1839.1619 796000 -8950.4817 -8950.4817 -9091.8686 -9091.8686 273.52248 273.52248 91539.782 91539.782 -993.61396 -993.61396 Loop time of 29.5768 on 1 procs for 1000 steps with 4000 atoms Performance: 2.921 ns/day, 8.216 hours/ns, 33.810 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.26 | 29.26 | 29.26 | 0.0 | 98.93 Neigh | 0.01828 | 0.01828 | 0.01828 | 0.0 | 0.06 Comm | 0.047006 | 0.047006 | 0.047006 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21119 | 0.21119 | 0.21119 | 0.0 | 0.71 Other | | 0.04064 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570386 ave 570386 max 570386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570386 Ave neighs/atom = 142.596 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.205085734281, Press = 1.19068213285602 Setting up Verlet run ... Unit style : metal Current step : 796000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 796000 -8950.4817 -8950.4817 -9091.8686 -9091.8686 273.52248 273.52248 91539.782 91539.782 -993.61396 -993.61396 797000 -8944.2601 -8944.2601 -9084.8803 -9084.8803 272.03929 272.03929 91516.628 91516.628 774.42239 774.42239 Loop time of 31.0331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.784 ns/day, 8.620 hours/ns, 32.224 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.634 | 30.634 | 30.634 | 0.0 | 98.71 Neigh | 0.036971 | 0.036971 | 0.036971 | 0.0 | 0.12 Comm | 0.066816 | 0.066816 | 0.066816 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27528 | 0.27528 | 0.27528 | 0.0 | 0.89 Other | | 0.02047 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570844 ave 570844 max 570844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570844 Ave neighs/atom = 142.711 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.204300598692, Press = 1.17289735538118 Setting up Verlet run ... Unit style : metal Current step : 797000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 797000 -8944.2601 -8944.2601 -9084.8803 -9084.8803 272.03929 272.03929 91516.628 91516.628 774.42239 774.42239 798000 -8945.8016 -8945.8016 -9087.4303 -9087.4303 273.99045 273.99045 91541.468 91541.468 -3225.4307 -3225.4307 Loop time of 29.2587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.953 ns/day, 8.127 hours/ns, 34.178 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.977 | 28.977 | 28.977 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059113 | 0.059113 | 0.059113 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20248 | 0.20248 | 0.20248 | 0.0 | 0.69 Other | | 0.02044 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571130 ave 571130 max 571130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571130 Ave neighs/atom = 142.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204377282216, Press = 1.14589943285471 Setting up Verlet run ... Unit style : metal Current step : 798000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 798000 -8945.8016 -8945.8016 -9087.4303 -9087.4303 273.99045 273.99045 91541.468 91541.468 -3225.4307 -3225.4307 799000 -8947.8434 -8947.8434 -9089.2795 -9089.2795 273.61758 273.61758 91487.784 91487.784 -1785.987 -1785.987 Loop time of 28.779 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.994 hours/ns, 34.748 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.496 | 28.496 | 28.496 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067332 | 0.067332 | 0.067332 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.19494 | 0.19494 | 0.19494 | 0.0 | 0.68 Other | | 0.02093 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570824 ave 570824 max 570824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570824 Ave neighs/atom = 142.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204315244736, Press = 1.18612721860543 Setting up Verlet run ... Unit style : metal Current step : 799000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 799000 -8947.8434 -8947.8434 -9089.2795 -9089.2795 273.61758 273.61758 91487.784 91487.784 -1785.987 -1785.987 800000 -8944.9227 -8944.9227 -9088.0143 -9088.0143 276.82042 276.82042 91495.312 91495.312 1893.4981 1893.4981 Loop time of 31.1523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.773 ns/day, 8.653 hours/ns, 32.100 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.827 | 30.827 | 30.827 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048437 | 0.048437 | 0.048437 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23582 | 0.23582 | 0.23582 | 0.0 | 0.76 Other | | 0.04059 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571744 ave 571744 max 571744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571744 Ave neighs/atom = 142.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205293033095, Press = 1.1830263224265 Setting up Verlet run ... Unit style : metal Current step : 800000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 800000 -8944.9227 -8944.9227 -9088.0143 -9088.0143 276.82042 276.82042 91495.312 91495.312 1893.4981 1893.4981 801000 -8949.5481 -8949.5481 -9091.1579 -9091.1579 273.95365 273.95365 91595 91595 -840.22615 -840.22615 Loop time of 29.1573 on 1 procs for 1000 steps with 4000 atoms Performance: 2.963 ns/day, 8.099 hours/ns, 34.297 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.865 | 28.865 | 28.865 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047362 | 0.047362 | 0.047362 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20399 | 0.20399 | 0.20399 | 0.0 | 0.70 Other | | 0.04072 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571034 ave 571034 max 571034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571034 Ave neighs/atom = 142.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206255822672, Press = 1.15979232668798 Setting up Verlet run ... Unit style : metal Current step : 801000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 801000 -8949.5481 -8949.5481 -9091.1579 -9091.1579 273.95365 273.95365 91595 91595 -840.22615 -840.22615 802000 -8948.0915 -8948.0915 -9087.7481 -9087.7481 270.17522 270.17522 91483.961 91483.961 1144.6091 1144.6091 Loop time of 29.1402 on 1 procs for 1000 steps with 4000 atoms Performance: 2.965 ns/day, 8.094 hours/ns, 34.317 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.783 | 28.783 | 28.783 | 0.0 | 98.78 Neigh | 0.018604 | 0.018604 | 0.018604 | 0.0 | 0.06 Comm | 0.066797 | 0.066797 | 0.066797 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25109 | 0.25109 | 0.25109 | 0.0 | 0.86 Other | | 0.02028 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571204 ave 571204 max 571204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571204 Ave neighs/atom = 142.801 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.204554125763, Press = 1.19111058631988 Setting up Verlet run ... Unit style : metal Current step : 802000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 802000 -8948.0915 -8948.0915 -9087.7481 -9087.7481 270.17522 270.17522 91483.961 91483.961 1144.6091 1144.6091 803000 -8946.0852 -8946.0852 -9088.6801 -9088.6801 275.85948 275.85948 91451.773 91451.773 1504.341 1504.341 Loop time of 48.9798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.605 hours/ns, 20.417 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 | 48.46 | 48.46 | 48.46 | 0.0 | 98.94 Neigh | 0.018084 | 0.018084 | 0.018084 | 0.0 | 0.04 Comm | 0.077586 | 0.077586 | 0.077586 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35488 | 0.35488 | 0.35488 | 0.0 | 0.72 Other | | 0.06898 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571512 ave 571512 max 571512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571512 Ave neighs/atom = 142.878 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.205130654276, Press = 1.15702747505217 Setting up Verlet run ... Unit style : metal Current step : 803000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 803000 -8946.0852 -8946.0852 -9088.6801 -9088.6801 275.85948 275.85948 91451.773 91451.773 1504.341 1504.341 804000 -8950.196 -8950.196 -9090.3374 -9090.3374 271.11315 271.11315 91490.91 91490.91 228.9849 228.9849 Loop time of 50.5058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.711 ns/day, 14.029 hours/ns, 19.800 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 | 50.006 | 50.006 | 50.006 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091616 | 0.091616 | 0.091616 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37446 | 0.37446 | 0.37446 | 0.0 | 0.74 Other | | 0.03386 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571674 ave 571674 max 571674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571674 Ave neighs/atom = 142.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203543439604, Press = 1.14565450711207 Setting up Verlet run ... Unit style : metal Current step : 804000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 804000 -8950.196 -8950.196 -9090.3374 -9090.3374 271.11315 271.11315 91490.91 91490.91 228.9849 228.9849 805000 -8944.9101 -8944.9101 -9087.9056 -9087.9056 276.63455 276.63455 91508.948 91508.948 -343.53423 -343.53423 Loop time of 45.5525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.653 hours/ns, 21.953 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.118 | 45.118 | 45.118 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10739 | 0.10739 | 0.10739 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30702 | 0.30702 | 0.30702 | 0.0 | 0.67 Other | | 0.01985 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571276 ave 571276 max 571276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571276 Ave neighs/atom = 142.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201377629061, Press = 1.16509290991952 Setting up Verlet run ... Unit style : metal Current step : 805000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 805000 -8944.9101 -8944.9101 -9087.9056 -9087.9056 276.63455 276.63455 91508.948 91508.948 -343.53423 -343.53423 806000 -8942.7051 -8942.7051 -9086.3474 -9086.3474 277.88579 277.88579 91512.357 91512.357 701.41227 701.41227 Loop time of 41.6592 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.572 hours/ns, 24.004 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 | 41.251 | 41.251 | 41.251 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10944 | 0.10944 | 0.10944 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26137 | 0.26137 | 0.26137 | 0.0 | 0.63 Other | | 0.03747 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571058 ave 571058 max 571058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571058 Ave neighs/atom = 142.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201070301143, Press = 1.13781373824588 Setting up Verlet run ... Unit style : metal Current step : 806000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 806000 -8942.7051 -8942.7051 -9086.3474 -9086.3474 277.88579 277.88579 91512.357 91512.357 701.41227 701.41227 807000 -8947.0708 -8947.0708 -9089.5564 -9089.5564 275.64788 275.64788 91528.522 91528.522 -3428.4265 -3428.4265 Loop time of 47.5194 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.200 hours/ns, 21.044 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.01 | 47.01 | 47.01 | 0.0 | 98.93 Neigh | 0.031457 | 0.031457 | 0.031457 | 0.0 | 0.07 Comm | 0.05803 | 0.05803 | 0.05803 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37663 | 0.37663 | 0.37663 | 0.0 | 0.79 Other | | 0.04368 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570816 ave 570816 max 570816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570816 Ave neighs/atom = 142.704 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.201719830868, Press = 1.12388161549649 Setting up Verlet run ... Unit style : metal Current step : 807000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 807000 -8947.0708 -8947.0708 -9089.5564 -9089.5564 275.64788 275.64788 91528.522 91528.522 -3428.4265 -3428.4265 808000 -8951.3118 -8951.3118 -9091.3958 -9091.3958 271.00208 271.00208 91505.459 91505.459 -1368.8956 -1368.8956 Loop time of 41.0941 on 1 procs for 1000 steps with 4000 atoms Performance: 2.102 ns/day, 11.415 hours/ns, 24.334 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.694 | 40.694 | 40.694 | 0.0 | 99.03 Neigh | 0.043098 | 0.043098 | 0.043098 | 0.0 | 0.10 Comm | 0.13588 | 0.13588 | 0.13588 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20128 | 0.20128 | 0.20128 | 0.0 | 0.49 Other | | 0.02013 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571386 ave 571386 max 571386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571386 Ave neighs/atom = 142.846 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.202471298727, Press = 1.16798239116701 Setting up Verlet run ... Unit style : metal Current step : 808000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 808000 -8951.3118 -8951.3118 -9091.3958 -9091.3958 271.00208 271.00208 91505.459 91505.459 -1368.8956 -1368.8956 809000 -8947.9209 -8947.9209 -9089.0854 -9089.0854 273.09231 273.09231 91520.712 91520.712 -382.27532 -382.27532 Loop time of 39.7838 on 1 procs for 1000 steps with 4000 atoms Performance: 2.172 ns/day, 11.051 hours/ns, 25.136 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.274 | 39.274 | 39.274 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063016 | 0.063016 | 0.063016 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35773 | 0.35773 | 0.35773 | 0.0 | 0.90 Other | | 0.08899 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571288 ave 571288 max 571288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571288 Ave neighs/atom = 142.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201818051031, Press = 1.14518666658841 Setting up Verlet run ... Unit style : metal Current step : 809000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 809000 -8947.9209 -8947.9209 -9089.0854 -9089.0854 273.09231 273.09231 91520.712 91520.712 -382.27532 -382.27532 810000 -8948.0642 -8948.0642 -9089.3508 -9089.3508 273.32842 273.32842 91494.676 91494.676 3130.9399 3130.9399 Loop time of 47.8047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.807 ns/day, 13.279 hours/ns, 20.918 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 | 47.282 | 47.282 | 47.282 | 0.0 | 98.91 Neigh | 0.037476 | 0.037476 | 0.037476 | 0.0 | 0.08 Comm | 0.1013 | 0.1013 | 0.1013 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36445 | 0.36445 | 0.36445 | 0.0 | 0.76 Other | | 0.01979 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571220 ave 571220 max 571220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571220 Ave neighs/atom = 142.805 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.199132190679, Press = 1.1604438414088 Setting up Verlet run ... Unit style : metal Current step : 810000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 810000 -8948.0642 -8948.0642 -9089.3508 -9089.3508 273.32842 273.32842 91494.676 91494.676 3130.9399 3130.9399 811000 -8952.6825 -8952.6825 -9091.3103 -9091.3103 268.185 268.185 91533.351 91533.351 -2107.2439 -2107.2439 Loop time of 45.7445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.707 hours/ns, 21.861 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 | 45.294 | 45.294 | 45.294 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28523 | 0.28523 | 0.28523 | 0.0 | 0.62 Other | | 0.0596 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571612 ave 571612 max 571612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571612 Ave neighs/atom = 142.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198541385739, Press = 1.16985531801846 Setting up Verlet run ... Unit style : metal Current step : 811000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 811000 -8952.6825 -8952.6825 -9091.3103 -9091.3103 268.185 268.185 91533.351 91533.351 -2107.2439 -2107.2439 812000 -8949.8284 -8949.8284 -9090.8081 -9090.8081 272.73468 272.73468 91514.043 91514.043 1693.2367 1693.2367 Loop time of 42.0135 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.670 hours/ns, 23.802 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.565 | 41.565 | 41.565 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14135 | 0.14135 | 0.14135 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26561 | 0.26561 | 0.26561 | 0.0 | 0.63 Other | | 0.04133 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571218 ave 571218 max 571218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571218 Ave neighs/atom = 142.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199525901279, Press = 1.14882602953609 Setting up Verlet run ... Unit style : metal Current step : 812000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 812000 -8949.8284 -8949.8284 -9090.8081 -9090.8081 272.73468 272.73468 91514.043 91514.043 1693.2367 1693.2367 813000 -8946.5371 -8946.5371 -9088.9253 -9088.9253 275.45966 275.45966 91575.192 91575.192 1378.5611 1378.5611 Loop time of 40.24 on 1 procs for 1000 steps with 4000 atoms Performance: 2.147 ns/day, 11.178 hours/ns, 24.851 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.862 | 39.862 | 39.862 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065216 | 0.065216 | 0.065216 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27237 | 0.27237 | 0.27237 | 0.0 | 0.68 Other | | 0.04015 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571234 ave 571234 max 571234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571234 Ave neighs/atom = 142.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199939447823, Press = 1.16163347595182 Setting up Verlet run ... Unit style : metal Current step : 813000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 813000 -8946.5371 -8946.5371 -9088.9253 -9088.9253 275.45966 275.45966 91575.192 91575.192 1378.5611 1378.5611 814000 -8951.8075 -8951.8075 -9092.1948 -9092.1948 271.58882 271.58882 91493.948 91493.948 -294.09452 -294.09452 Loop time of 45.4958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.638 hours/ns, 21.980 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.936 | 44.936 | 44.936 | 0.0 | 98.77 Neigh | 0.10194 | 0.10194 | 0.10194 | 0.0 | 0.22 Comm | 0.064939 | 0.064939 | 0.064939 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31703 | 0.31703 | 0.31703 | 0.0 | 0.70 Other | | 0.07569 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570964 ave 570964 max 570964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570964 Ave neighs/atom = 142.741 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.202779336375, Press = 1.15057087628408 Setting up Verlet run ... Unit style : metal Current step : 814000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 814000 -8951.8075 -8951.8075 -9092.1948 -9092.1948 271.58882 271.58882 91493.948 91493.948 -294.09452 -294.09452 815000 -8948.1609 -8948.1609 -9090.1978 -9090.1978 274.77999 274.77999 91562.931 91562.931 -1066.2278 -1066.2278 Loop time of 48.9989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.763 ns/day, 13.611 hours/ns, 20.409 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 | 48.393 | 48.393 | 48.393 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43266 | 0.43266 | 0.43266 | 0.0 | 0.88 Other | | 0.05181 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571404 ave 571404 max 571404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571404 Ave neighs/atom = 142.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203476604263, Press = 1.1285085712225 Setting up Verlet run ... Unit style : metal Current step : 815000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 815000 -8948.1609 -8948.1609 -9090.1978 -9090.1978 274.77999 274.77999 91562.931 91562.931 -1066.2278 -1066.2278 816000 -8952.2921 -8952.2921 -9095.8422 -9095.8422 277.70736 277.70736 91571.636 91571.636 653.69803 653.69803 Loop time of 42.284 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.746 hours/ns, 23.650 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.745 | 41.745 | 41.745 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11481 | 0.11481 | 0.11481 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33191 | 0.33191 | 0.33191 | 0.0 | 0.78 Other | | 0.09218 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571222 ave 571222 max 571222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571222 Ave neighs/atom = 142.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205134214296, Press = 1.1180791391303 Setting up Verlet run ... Unit style : metal Current step : 816000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 816000 -8952.2921 -8952.2921 -9095.8422 -9095.8422 277.70736 277.70736 91571.636 91571.636 653.69803 653.69803 817000 -8956.9927 -8956.9927 -9095.1149 -9095.1149 267.20683 267.20683 91489.603 91489.603 -1889.0527 -1889.0527 Loop time of 47.1976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.110 hours/ns, 21.188 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.667 | 46.667 | 46.667 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10868 | 0.10868 | 0.10868 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39115 | 0.39115 | 0.39115 | 0.0 | 0.83 Other | | 0.03089 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571068 ave 571068 max 571068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571068 Ave neighs/atom = 142.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202960683959, Press = 1.1683234777999 Setting up Verlet run ... Unit style : metal Current step : 817000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 817000 -8956.9927 -8956.9927 -9095.1149 -9095.1149 267.20683 267.20683 91489.603 91489.603 -1889.0527 -1889.0527 818000 -8951.9738 -8951.9738 -9091.3367 -9091.3367 269.60705 269.60705 91586.169 91586.169 16.949332 16.949332 Loop time of 46.0507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.792 hours/ns, 21.715 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 | 45.479 | 45.479 | 45.479 | 0.0 | 98.76 Neigh | 0.057491 | 0.057491 | 0.057491 | 0.0 | 0.12 Comm | 0.1502 | 0.1502 | 0.1502 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32495 | 0.32495 | 0.32495 | 0.0 | 0.71 Other | | 0.03945 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570884 ave 570884 max 570884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570884 Ave neighs/atom = 142.721 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.202111810744, Press = 1.13561775838511 Setting up Verlet run ... Unit style : metal Current step : 818000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 818000 -8951.9738 -8951.9738 -9091.3367 -9091.3367 269.60705 269.60705 91586.169 91586.169 16.949332 16.949332 819000 -8956.9244 -8956.9244 -9096.522 -9096.522 270.06114 270.06114 91504.877 91504.877 548.26311 548.26311 Loop time of 28.7184 on 1 procs for 1000 steps with 4000 atoms Performance: 3.009 ns/day, 7.977 hours/ns, 34.821 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.388 | 28.388 | 28.388 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066313 | 0.066313 | 0.066313 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2241 | 0.2241 | 0.2241 | 0.0 | 0.78 Other | | 0.04018 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570906 ave 570906 max 570906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570906 Ave neighs/atom = 142.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200803034883, Press = 1.13808163761296 Setting up Verlet run ... Unit style : metal Current step : 819000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 819000 -8956.9244 -8956.9244 -9096.522 -9096.522 270.06114 270.06114 91504.877 91504.877 548.26311 548.26311 820000 -8952.1882 -8952.1882 -9092.5628 -9092.5628 271.56423 271.56423 91498.302 91498.302 1616.6648 1616.6648 Loop time of 36.2137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.386 ns/day, 10.059 hours/ns, 27.614 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.835 | 35.835 | 35.835 | 0.0 | 98.95 Neigh | 0.018555 | 0.018555 | 0.018555 | 0.0 | 0.05 Comm | 0.10203 | 0.10203 | 0.10203 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21794 | 0.21794 | 0.21794 | 0.0 | 0.60 Other | | 0.03998 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570596 ave 570596 max 570596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570596 Ave neighs/atom = 142.649 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.199852757871, Press = 1.11006633204402 Setting up Verlet run ... Unit style : metal Current step : 820000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 820000 -8952.1882 -8952.1882 -9092.5628 -9092.5628 271.56423 271.56423 91498.302 91498.302 1616.6648 1616.6648 821000 -8954.3504 -8954.3504 -9096.9943 -9096.9943 275.95424 275.95424 91515.365 91515.365 312.11773 312.11773 Loop time of 48.8704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.575 hours/ns, 20.462 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 | 48.39 | 48.39 | 48.39 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059275 | 0.059275 | 0.059275 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3935 | 0.3935 | 0.3935 | 0.0 | 0.81 Other | | 0.02735 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571662 ave 571662 max 571662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571662 Ave neighs/atom = 142.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198259018148, Press = 1.15364948709869 Setting up Verlet run ... Unit style : metal Current step : 821000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 821000 -8954.3504 -8954.3504 -9096.9943 -9096.9943 275.95424 275.95424 91515.365 91515.365 312.11773 312.11773 822000 -8956.9208 -8956.9208 -9097.4489 -9097.4489 271.861 271.861 91519.235 91519.235 1438.6915 1438.6915 Loop time of 48.1158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.796 ns/day, 13.365 hours/ns, 20.783 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 | 47.479 | 47.479 | 47.479 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13712 | 0.13712 | 0.13712 | 0.0 | 0.28 Output | 0.015879 | 0.015879 | 0.015879 | 0.0 | 0.03 Modify | 0.44363 | 0.44363 | 0.44363 | 0.0 | 0.92 Other | | 0.03965 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571522 ave 571522 max 571522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571522 Ave neighs/atom = 142.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197938693182, Press = 1.14391700079272 Setting up Verlet run ... Unit style : metal Current step : 822000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 822000 -8956.9208 -8956.9208 -9097.4489 -9097.4489 271.861 271.861 91519.235 91519.235 1438.6915 1438.6915 823000 -8952.5259 -8952.5259 -9094.6822 -9094.6822 275.01101 275.01101 91507.94 91507.94 -1629.8929 -1629.8929 Loop time of 39.4495 on 1 procs for 1000 steps with 4000 atoms Performance: 2.190 ns/day, 10.958 hours/ns, 25.349 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.925 | 38.925 | 38.925 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065243 | 0.065243 | 0.065243 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38789 | 0.38789 | 0.38789 | 0.0 | 0.98 Other | | 0.07134 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571168 ave 571168 max 571168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571168 Ave neighs/atom = 142.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200097477794, Press = 1.13146297308066 Setting up Verlet run ... Unit style : metal Current step : 823000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 823000 -8952.5259 -8952.5259 -9094.6822 -9094.6822 275.01101 275.01101 91507.94 91507.94 -1629.8929 -1629.8929 824000 -8954.8777 -8954.8777 -9096.13 -9096.13 273.26215 273.26215 91625.741 91625.741 -1182.4636 -1182.4636 Loop time of 47.9792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.328 hours/ns, 20.842 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 | 47.434 | 47.434 | 47.434 | 0.0 | 98.86 Neigh | 0.037736 | 0.037736 | 0.037736 | 0.0 | 0.08 Comm | 0.098864 | 0.098864 | 0.098864 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35018 | 0.35018 | 0.35018 | 0.0 | 0.73 Other | | 0.05874 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571140 ave 571140 max 571140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571140 Ave neighs/atom = 142.785 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.200773748601, Press = 1.12886046546547 Setting up Verlet run ... Unit style : metal Current step : 824000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 824000 -8954.8777 -8954.8777 -9096.13 -9096.13 273.26215 273.26215 91625.741 91625.741 -1182.4636 -1182.4636 825000 -8953.8523 -8953.8523 -9096.6662 -9096.6662 276.28312 276.28312 91602.055 91602.055 344.39543 344.39543 Loop time of 50.8558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.127 hours/ns, 19.663 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 | 50.308 | 50.308 | 50.308 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11974 | 0.11974 | 0.11974 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.4061 | 0.4061 | 0.4061 | 0.0 | 0.80 Other | | 0.02159 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570668 ave 570668 max 570668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570668 Ave neighs/atom = 142.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202899385569, Press = 1.11779189531374 Setting up Verlet run ... Unit style : metal Current step : 825000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 825000 -8953.8523 -8953.8523 -9096.6662 -9096.6662 276.28312 276.28312 91602.055 91602.055 344.39543 344.39543 826000 -8956.0701 -8956.0701 -9097.7541 -9097.7541 274.09737 274.09737 91580.708 91580.708 262.16753 262.16753 Loop time of 62.7474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.430 hours/ns, 15.937 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.016 | 62.016 | 62.016 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20516 | 0.20516 | 0.20516 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48947 | 0.48947 | 0.48947 | 0.0 | 0.78 Other | | 0.037 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570898 ave 570898 max 570898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570898 Ave neighs/atom = 142.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203506689441, Press = 1.17325870227511 Setting up Verlet run ... Unit style : metal Current step : 826000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 826000 -8956.0701 -8956.0701 -9097.7541 -9097.7541 274.09737 274.09737 91580.708 91580.708 262.16753 262.16753 827000 -8955.4039 -8955.4039 -9096.8615 -9096.8615 273.65939 273.65939 91540.157 91540.157 2724.9848 2724.9848 Loop time of 61.1271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.980 hours/ns, 16.359 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.572 | 60.572 | 60.572 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10309 | 0.10309 | 0.10309 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39046 | 0.39046 | 0.39046 | 0.0 | 0.64 Other | | 0.06138 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570816 ave 570816 max 570816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570816 Ave neighs/atom = 142.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205540344192, Press = 1.11468603179497 Setting up Verlet run ... Unit style : metal Current step : 827000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 827000 -8955.4039 -8955.4039 -9096.8615 -9096.8615 273.65939 273.65939 91540.157 91540.157 2724.9848 2724.9848 828000 -8953.3805 -8953.3805 -9094.7522 -9094.7522 273.49316 273.49316 91526.947 91526.947 3067.7624 3067.7624 Loop time of 49.4347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.732 hours/ns, 20.229 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 | 48.913 | 48.913 | 48.913 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061939 | 0.061939 | 0.061939 | 0.0 | 0.13 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.38926 | 0.38926 | 0.38926 | 0.0 | 0.79 Other | | 0.07039 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571230 ave 571230 max 571230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571230 Ave neighs/atom = 142.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205212842537, Press = 1.13655949654963 Setting up Verlet run ... Unit style : metal Current step : 828000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 828000 -8953.3805 -8953.3805 -9094.7522 -9094.7522 273.49316 273.49316 91526.947 91526.947 3067.7624 3067.7624 829000 -8959.5585 -8959.5585 -9097.3314 -9097.3314 266.53091 266.53091 91578.792 91578.792 -780.01763 -780.01763 Loop time of 45.5415 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.650 hours/ns, 21.958 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.077 | 45.077 | 45.077 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074884 | 0.074884 | 0.074884 | 0.0 | 0.16 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.36952 | 0.36952 | 0.36952 | 0.0 | 0.81 Other | | 0.0198 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571444 ave 571444 max 571444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571444 Ave neighs/atom = 142.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20574417993, Press = 1.17584690870271 Setting up Verlet run ... Unit style : metal Current step : 829000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 829000 -8959.5585 -8959.5585 -9097.3314 -9097.3314 266.53091 266.53091 91578.792 91578.792 -780.01763 -780.01763 830000 -8953.1545 -8953.1545 -9095.5341 -9095.5341 275.443 275.443 91483.37 91483.37 1462.3692 1462.3692 Loop time of 44.1219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.256 hours/ns, 22.664 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.542 | 43.542 | 43.542 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37093 | 0.37093 | 0.37093 | 0.0 | 0.84 Other | | 0.06679 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571162 ave 571162 max 571162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571162 Ave neighs/atom = 142.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204991091227, Press = 1.10062986648067 Setting up Verlet run ... Unit style : metal Current step : 830000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 830000 -8953.1545 -8953.1545 -9095.5341 -9095.5341 275.443 275.443 91483.37 91483.37 1462.3692 1462.3692 831000 -8958.18 -8958.18 -9099.2017 -9099.2017 272.816 272.816 91571.013 91571.013 1041.8854 1041.8854 Loop time of 45.8077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.886 ns/day, 12.724 hours/ns, 21.830 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.215 | 45.215 | 45.215 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10471 | 0.10471 | 0.10471 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44009 | 0.44009 | 0.44009 | 0.0 | 0.96 Other | | 0.04785 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571640 ave 571640 max 571640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571640 Ave neighs/atom = 142.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205471900541, Press = 1.12358083927464 Setting up Verlet run ... Unit style : metal Current step : 831000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 831000 -8958.18 -8958.18 -9099.2017 -9099.2017 272.816 272.816 91571.013 91571.013 1041.8854 1041.8854 832000 -8957.249 -8957.249 -9098.5744 -9098.5744 273.40345 273.40345 91608.181 91608.181 -680.26434 -680.26434 Loop time of 57.6232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.499 ns/day, 16.006 hours/ns, 17.354 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 | 56.925 | 56.925 | 56.925 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.49362 | 0.49362 | 0.49362 | 0.0 | 0.86 Other | | 0.08102 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571164 ave 571164 max 571164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571164 Ave neighs/atom = 142.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203526280174, Press = 1.1071649746994 Setting up Verlet run ... Unit style : metal Current step : 832000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 832000 -8957.249 -8957.249 -9098.5744 -9098.5744 273.40345 273.40345 91608.181 91608.181 -680.26434 -680.26434 833000 -8959.5212 -8959.5212 -9095.9869 -9095.9869 264.00221 264.00221 91577.538 91577.538 1691.5223 1691.5223 Loop time of 51.4833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.678 ns/day, 14.301 hours/ns, 19.424 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 | 50.972 | 50.972 | 50.972 | 0.0 | 99.01 Neigh | 0.03438 | 0.03438 | 0.03438 | 0.0 | 0.07 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.32354 | 0.32354 | 0.32354 | 0.0 | 0.63 Other | | 0.0445 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570522 ave 570522 max 570522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570522 Ave neighs/atom = 142.631 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.202904680004, Press = 1.10820958976058 Setting up Verlet run ... Unit style : metal Current step : 833000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 833000 -8959.5212 -8959.5212 -9095.9869 -9095.9869 264.00221 264.00221 91577.538 91577.538 1691.5223 1691.5223 834000 -8951.9917 -8951.9917 -9096.1143 -9096.1143 278.81492 278.81492 91619.772 91619.772 788.63181 788.63181 Loop time of 35.6668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.422 ns/day, 9.907 hours/ns, 28.037 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.35 | 35.35 | 35.35 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046456 | 0.046456 | 0.046456 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23792 | 0.23792 | 0.23792 | 0.0 | 0.67 Other | | 0.032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571086 ave 571086 max 571086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571086 Ave neighs/atom = 142.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203081398617, Press = 1.11651852595727 Setting up Verlet run ... Unit style : metal Current step : 834000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 834000 -8951.9917 -8951.9917 -9096.1143 -9096.1143 278.81492 278.81492 91619.772 91619.772 788.63181 788.63181 835000 -8957.2318 -8957.2318 -9096.2517 -9096.2517 268.94332 268.94332 91586.818 91586.818 -1215.8115 -1215.8115 Loop time of 27.1962 on 1 procs for 1000 steps with 4000 atoms Performance: 3.177 ns/day, 7.555 hours/ns, 36.770 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.901 | 26.901 | 26.901 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058875 | 0.058875 | 0.058875 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21597 | 0.21597 | 0.21597 | 0.0 | 0.79 Other | | 0.02076 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570740 ave 570740 max 570740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570740 Ave neighs/atom = 142.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203902121156, Press = 1.06615746664187 Setting up Verlet run ... Unit style : metal Current step : 835000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 835000 -8957.2318 -8957.2318 -9096.2517 -9096.2517 268.94332 268.94332 91586.818 91586.818 -1215.8115 -1215.8115 836000 -8953.1335 -8953.1335 -9095.5453 -9095.5453 275.50523 275.50523 91710.999 91710.999 748.02697 748.02697 Loop time of 27.6576 on 1 procs for 1000 steps with 4000 atoms Performance: 3.124 ns/day, 7.683 hours/ns, 36.156 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.389 | 27.389 | 27.389 | 0.0 | 99.03 Neigh | 0.019691 | 0.019691 | 0.019691 | 0.0 | 0.07 Comm | 0.047311 | 0.047311 | 0.047311 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.181 | 0.181 | 0.181 | 0.0 | 0.65 Other | | 0.02103 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570688 ave 570688 max 570688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570688 Ave neighs/atom = 142.672 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.203876645747, Press = 1.09712464963468 Setting up Verlet run ... Unit style : metal Current step : 836000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 836000 -8953.1335 -8953.1335 -9095.5453 -9095.5453 275.50523 275.50523 91710.999 91710.999 748.02697 748.02697 837000 -8958.6561 -8958.6561 -9098.5868 -9098.5868 270.70532 270.70532 91619.388 91619.388 -233.51338 -233.51338 Loop time of 27.29 on 1 procs for 1000 steps with 4000 atoms Performance: 3.166 ns/day, 7.581 hours/ns, 36.644 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.027 | 27.027 | 27.027 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052035 | 0.052035 | 0.052035 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19073 | 0.19073 | 0.19073 | 0.0 | 0.70 Other | | 0.02044 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570244 ave 570244 max 570244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570244 Ave neighs/atom = 142.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203715627763, Press = 1.10643352843348 Setting up Verlet run ... Unit style : metal Current step : 837000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 837000 -8958.6561 -8958.6561 -9098.5868 -9098.5868 270.70532 270.70532 91619.388 91619.388 -233.51338 -233.51338 838000 -8954.8932 -8954.8932 -9096.7988 -9096.7988 274.52591 274.52591 91705.01 91705.01 283.56759 283.56759 Loop time of 30.0884 on 1 procs for 1000 steps with 4000 atoms Performance: 2.872 ns/day, 8.358 hours/ns, 33.235 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.771 | 29.771 | 29.771 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079716 | 0.079716 | 0.079716 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21726 | 0.21726 | 0.21726 | 0.0 | 0.72 Other | | 0.02066 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570700 ave 570700 max 570700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570700 Ave neighs/atom = 142.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204941023972, Press = 1.10788961734281 Setting up Verlet run ... Unit style : metal Current step : 838000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 838000 -8954.8932 -8954.8932 -9096.7988 -9096.7988 274.52591 274.52591 91705.01 91705.01 283.56759 283.56759 839000 -8959.767 -8959.767 -9098.7457 -9098.7457 268.86374 268.86374 91618.907 91618.907 1098.4825 1098.4825 Loop time of 29.4458 on 1 procs for 1000 steps with 4000 atoms Performance: 2.934 ns/day, 8.179 hours/ns, 33.961 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.123 | 29.123 | 29.123 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060878 | 0.060878 | 0.060878 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24132 | 0.24132 | 0.24132 | 0.0 | 0.82 Other | | 0.02082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570182 ave 570182 max 570182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570182 Ave neighs/atom = 142.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205115398914, Press = 1.10191785341582 Setting up Verlet run ... Unit style : metal Current step : 839000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 839000 -8959.767 -8959.767 -9098.7457 -9098.7457 268.86374 268.86374 91618.907 91618.907 1098.4825 1098.4825 840000 -8955.5752 -8955.5752 -9095.9694 -9095.9694 271.60211 271.60211 91606.102 91606.102 -1340.6951 -1340.6951 Loop time of 28.0382 on 1 procs for 1000 steps with 4000 atoms Performance: 3.082 ns/day, 7.788 hours/ns, 35.666 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.745 | 27.745 | 27.745 | 0.0 | 98.96 Neigh | 0.018695 | 0.018695 | 0.018695 | 0.0 | 0.07 Comm | 0.060066 | 0.060066 | 0.060066 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19172 | 0.19172 | 0.19172 | 0.0 | 0.68 Other | | 0.02223 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571004 ave 571004 max 571004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571004 Ave neighs/atom = 142.751 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.205032719155, Press = 1.09649147324363 Setting up Verlet run ... Unit style : metal Current step : 840000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 840000 -8955.5752 -8955.5752 -9095.9694 -9095.9694 271.60211 271.60211 91606.102 91606.102 -1340.6951 -1340.6951 841000 -8955.9637 -8955.9637 -9098.2846 -9098.2846 275.32956 275.32956 91656.746 91656.746 -1955.9171 -1955.9171 Loop time of 28.1997 on 1 procs for 1000 steps with 4000 atoms Performance: 3.064 ns/day, 7.833 hours/ns, 35.461 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.949 | 27.949 | 27.949 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047493 | 0.047493 | 0.047493 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16231 | 0.16231 | 0.16231 | 0.0 | 0.58 Other | | 0.04063 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570886 ave 570886 max 570886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570886 Ave neighs/atom = 142.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203397900451, Press = 1.09653935293355 Setting up Verlet run ... Unit style : metal Current step : 841000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 841000 -8955.9637 -8955.9637 -9098.2846 -9098.2846 275.32956 275.32956 91656.746 91656.746 -1955.9171 -1955.9171 842000 -8960.7741 -8960.7741 -9100.4337 -9100.4337 270.18098 270.18098 91636.549 91636.549 134.87367 134.87367 Loop time of 48.9737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.604 hours/ns, 20.419 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 | 48.481 | 48.481 | 48.481 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13389 | 0.13389 | 0.13389 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30547 | 0.30547 | 0.30547 | 0.0 | 0.62 Other | | 0.05335 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570538 ave 570538 max 570538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570538 Ave neighs/atom = 142.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202904012343, Press = 1.06560395107509 Setting up Verlet run ... Unit style : metal Current step : 842000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 842000 -8960.7741 -8960.7741 -9100.4337 -9100.4337 270.18098 270.18098 91636.549 91636.549 134.87367 134.87367 843000 -8958.8262 -8958.8262 -9099.5584 -9099.5584 272.25607 272.25607 91561.385 91561.385 5277.3696 5277.3696 Loop time of 48.7489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.541 hours/ns, 20.513 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 | 48.289 | 48.289 | 48.289 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06828 | 0.06828 | 0.06828 | 0.0 | 0.14 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.35521 | 0.35521 | 0.35521 | 0.0 | 0.73 Other | | 0.03661 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570468 ave 570468 max 570468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570468 Ave neighs/atom = 142.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201152528164, Press = 1.08927477339783 Setting up Verlet run ... Unit style : metal Current step : 843000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 843000 -8958.8262 -8958.8262 -9099.5584 -9099.5584 272.25607 272.25607 91561.385 91561.385 5277.3696 5277.3696 844000 -8955.7615 -8955.7615 -9098.5036 -9098.5036 276.14423 276.14423 91665.469 91665.469 -804.52274 -804.52274 Loop time of 34.5289 on 1 procs for 1000 steps with 4000 atoms Performance: 2.502 ns/day, 9.591 hours/ns, 28.961 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.126 | 34.126 | 34.126 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27242 | 0.27242 | 0.27242 | 0.0 | 0.79 Other | | 0.02938 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571218 ave 571218 max 571218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571218 Ave neighs/atom = 142.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200782583938, Press = 1.08213053306426 Setting up Verlet run ... Unit style : metal Current step : 844000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 844000 -8955.7615 -8955.7615 -9098.5036 -9098.5036 276.14423 276.14423 91665.469 91665.469 -804.52274 -804.52274 845000 -8960.2463 -8960.2463 -9101.3425 -9101.3425 272.96018 272.96018 91534.993 91534.993 1684.9518 1684.9518 Loop time of 48.0955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.796 ns/day, 13.360 hours/ns, 20.792 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 | 47.531 | 47.531 | 47.531 | 0.0 | 98.83 Neigh | 0.027563 | 0.027563 | 0.027563 | 0.0 | 0.06 Comm | 0.11319 | 0.11319 | 0.11319 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35596 | 0.35596 | 0.35596 | 0.0 | 0.74 Other | | 0.06747 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570568 ave 570568 max 570568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570568 Ave neighs/atom = 142.642 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198359356725, Press = 1.0747489782535 Setting up Verlet run ... Unit style : metal Current step : 845000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 845000 -8960.2463 -8960.2463 -9101.3425 -9101.3425 272.96018 272.96018 91534.993 91534.993 1684.9518 1684.9518 846000 -8954.0356 -8954.0356 -9097.4565 -9097.4565 277.45742 277.45742 91588.007 91588.007 -3148.0562 -3148.0562 Loop time of 47.5946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.221 hours/ns, 21.011 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.103 | 47.103 | 47.103 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34948 | 0.34948 | 0.34948 | 0.0 | 0.73 Other | | 0.03145 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571230 ave 571230 max 571230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571230 Ave neighs/atom = 142.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198281702638, Press = 1.09842563533006 Setting up Verlet run ... Unit style : metal Current step : 846000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 846000 -8954.0356 -8954.0356 -9097.4565 -9097.4565 277.45742 277.45742 91588.007 91588.007 -3148.0562 -3148.0562 847000 -8960.2852 -8960.2852 -9100.8827 -9100.8827 271.9954 271.9954 91652.327 91652.327 -458.1685 -458.1685 Loop time of 41.2765 on 1 procs for 1000 steps with 4000 atoms Performance: 2.093 ns/day, 11.466 hours/ns, 24.227 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.926 | 40.926 | 40.926 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097148 | 0.097148 | 0.097148 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23334 | 0.23334 | 0.23334 | 0.0 | 0.57 Other | | 0.01992 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570910 ave 570910 max 570910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570910 Ave neighs/atom = 142.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198766023885, Press = 1.07584891267094 Setting up Verlet run ... Unit style : metal Current step : 847000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 847000 -8960.2852 -8960.2852 -9100.8827 -9100.8827 271.9954 271.9954 91652.327 91652.327 -458.1685 -458.1685 848000 -8958.1529 -8958.1529 -9100.9227 -9100.9227 276.19777 276.19777 91629.855 91629.855 494.67184 494.67184 Loop time of 48.3528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.787 ns/day, 13.431 hours/ns, 20.681 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.813 | 47.813 | 47.813 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05403 | 0.05403 | 0.05403 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46599 | 0.46599 | 0.46599 | 0.0 | 0.96 Other | | 0.01977 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570320 ave 570320 max 570320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570320 Ave neighs/atom = 142.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19609051615, Press = 1.06842496824393 Setting up Verlet run ... Unit style : metal Current step : 848000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 848000 -8958.1529 -8958.1529 -9100.9227 -9100.9227 276.19777 276.19777 91629.855 91629.855 494.67184 494.67184 849000 -8957.6848 -8957.6848 -9100.9696 -9100.9696 277.19406 277.19406 91751.024 91751.024 -3233.2123 -3233.2123 Loop time of 52.8427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.679 hours/ns, 18.924 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.262 | 52.262 | 52.262 | 0.0 | 98.90 Neigh | 0.057531 | 0.057531 | 0.057531 | 0.0 | 0.11 Comm | 0.11242 | 0.11242 | 0.11242 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35102 | 0.35102 | 0.35102 | 0.0 | 0.66 Other | | 0.05943 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570624 ave 570624 max 570624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570624 Ave neighs/atom = 142.656 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.195929717475, Press = 1.06480503521409 Setting up Verlet run ... Unit style : metal Current step : 849000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 849000 -8957.6848 -8957.6848 -9100.9696 -9100.9696 277.19406 277.19406 91751.024 91751.024 -3233.2123 -3233.2123 850000 -8958.4079 -8958.4079 -9099.1151 -9099.1151 272.20776 272.20776 91643.067 91643.067 1084.2811 1084.2811 Loop time of 65.5572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.210 hours/ns, 15.254 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.875 | 64.875 | 64.875 | 0.0 | 98.96 Neigh | 0.068735 | 0.068735 | 0.068735 | 0.0 | 0.10 Comm | 0.069338 | 0.069338 | 0.069338 | 0.0 | 0.11 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.4956 | 0.4956 | 0.4956 | 0.0 | 0.76 Other | | 0.04848 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571050 ave 571050 max 571050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571050 Ave neighs/atom = 142.762 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.195249344001, Press = 1.06565682131017 Setting up Verlet run ... Unit style : metal Current step : 850000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 850000 -8958.4079 -8958.4079 -9099.1151 -9099.1151 272.20776 272.20776 91643.067 91643.067 1084.2811 1084.2811 851000 -8960.365 -8960.365 -9101.0737 -9101.0737 272.21061 272.21061 91680.553 91680.553 -3544.0158 -3544.0158 Loop time of 58.49 on 1 procs for 1000 steps with 4000 atoms Performance: 1.477 ns/day, 16.247 hours/ns, 17.097 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.817 | 57.817 | 57.817 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17151 | 0.17151 | 0.17151 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38666 | 0.38666 | 0.38666 | 0.0 | 0.66 Other | | 0.1149 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570714 ave 570714 max 570714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570714 Ave neighs/atom = 142.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194322230017, Press = 1.08295102373032 Setting up Verlet run ... Unit style : metal Current step : 851000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 851000 -8960.365 -8960.365 -9101.0737 -9101.0737 272.21061 272.21061 91680.553 91680.553 -3544.0158 -3544.0158 852000 -8960.3711 -8960.3711 -9100.6842 -9100.6842 271.44524 271.44524 91640.769 91640.769 482.37045 482.37045 Loop time of 49.2413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.678 hours/ns, 20.308 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 | 48.576 | 48.576 | 48.576 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082693 | 0.082693 | 0.082693 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46454 | 0.46454 | 0.46454 | 0.0 | 0.94 Other | | 0.1179 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570614 ave 570614 max 570614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570614 Ave neighs/atom = 142.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194134597774, Press = 1.0417384255024 Setting up Verlet run ... Unit style : metal Current step : 852000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 852000 -8960.3711 -8960.3711 -9100.6842 -9100.6842 271.44524 271.44524 91640.769 91640.769 482.37045 482.37045 853000 -8960.2312 -8960.2312 -9102.2979 -9102.2979 274.83768 274.83768 91701.058 91701.058 95.458582 95.458582 Loop time of 46.7997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 13.000 hours/ns, 21.368 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.355 | 46.355 | 46.355 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28679 | 0.28679 | 0.28679 | 0.0 | 0.61 Other | | 0.05049 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570950 ave 570950 max 570950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570950 Ave neighs/atom = 142.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194858973465, Press = 1.07852800851346 Setting up Verlet run ... Unit style : metal Current step : 853000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 853000 -8960.2312 -8960.2312 -9102.2979 -9102.2979 274.83768 274.83768 91701.058 91701.058 95.458582 95.458582 854000 -8956.2686 -8956.2686 -9097.7123 -9097.7123 273.63242 273.63242 91665.533 91665.533 -1918.4162 -1918.4162 Loop time of 33.6722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.566 ns/day, 9.353 hours/ns, 29.698 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.349 | 33.349 | 33.349 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090591 | 0.090591 | 0.090591 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21261 | 0.21261 | 0.21261 | 0.0 | 0.63 Other | | 0.02024 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570502 ave 570502 max 570502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570502 Ave neighs/atom = 142.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195391058544, Press = 1.06406272601015 Setting up Verlet run ... Unit style : metal Current step : 854000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 854000 -8956.2686 -8956.2686 -9097.7123 -9097.7123 273.63242 273.63242 91665.533 91665.533 -1918.4162 -1918.4162 855000 -8959.9131 -8959.9131 -9101.9824 -9101.9824 274.84275 274.84275 91737.651 91737.651 -1232.7767 -1232.7767 Loop time of 47.0848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.079 hours/ns, 21.238 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.557 | 46.557 | 46.557 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4026 | 0.4026 | 0.4026 | 0.0 | 0.86 Other | | 0.01944 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570728 ave 570728 max 570728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570728 Ave neighs/atom = 142.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195316562185, Press = 1.05586085980333 Setting up Verlet run ... Unit style : metal Current step : 855000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 855000 -8959.9131 -8959.9131 -9101.9824 -9101.9824 274.84275 274.84275 91737.651 91737.651 -1232.7767 -1232.7767 856000 -8960.6415 -8960.6415 -9099.3661 -9099.3661 268.37218 268.37218 91597.348 91597.348 2638.2459 2638.2459 Loop time of 46.6572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.852 ns/day, 12.960 hours/ns, 21.433 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.01 | 46.01 | 46.01 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16283 | 0.16283 | 0.16283 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46452 | 0.46452 | 0.46452 | 0.0 | 1.00 Other | | 0.0197 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570238 ave 570238 max 570238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570238 Ave neighs/atom = 142.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193150323775, Press = 1.09107169317654 Setting up Verlet run ... Unit style : metal Current step : 856000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 856000 -8960.6415 -8960.6415 -9099.3661 -9099.3661 268.37218 268.37218 91597.348 91597.348 2638.2459 2638.2459 857000 -8960.2893 -8960.2893 -9100.0719 -9100.0719 270.41882 270.41882 91712.244 91712.244 -2914.9164 -2914.9164 Loop time of 46.9683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.047 hours/ns, 21.291 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 | 46.43 | 46.43 | 46.43 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12926 | 0.12926 | 0.12926 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38064 | 0.38064 | 0.38064 | 0.0 | 0.81 Other | | 0.02803 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570920 ave 570920 max 570920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570920 Ave neighs/atom = 142.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193511660194, Press = 1.0280703863471 Setting up Verlet run ... Unit style : metal Current step : 857000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 857000 -8960.2893 -8960.2893 -9100.0719 -9100.0719 270.41882 270.41882 91712.244 91712.244 -2914.9164 -2914.9164 858000 -8958.514 -8958.514 -9099.698 -9099.698 273.13016 273.13016 91785.067 91785.067 -1648.9793 -1648.9793 Loop time of 48.6752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.521 hours/ns, 20.544 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.187 | 48.187 | 48.187 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068132 | 0.068132 | 0.068132 | 0.0 | 0.14 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32488 | 0.32488 | 0.32488 | 0.0 | 0.67 Other | | 0.09521 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570366 ave 570366 max 570366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570366 Ave neighs/atom = 142.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193518585077, Press = 1.05469534212692 Setting up Verlet run ... Unit style : metal Current step : 858000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 858000 -8958.514 -8958.514 -9099.698 -9099.698 273.13016 273.13016 91785.067 91785.067 -1648.9793 -1648.9793 859000 -8956.1775 -8956.1775 -9101.4532 -9101.4532 281.04569 281.04569 91735.693 91735.693 -472.3602 -472.3602 Loop time of 42.3571 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.766 hours/ns, 23.609 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.873 | 41.873 | 41.873 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11398 | 0.11398 | 0.11398 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27688 | 0.27688 | 0.27688 | 0.0 | 0.65 Other | | 0.09332 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569562 ave 569562 max 569562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569562 Ave neighs/atom = 142.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192049369081, Press = 1.04851371107015 Setting up Verlet run ... Unit style : metal Current step : 859000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 859000 -8956.1775 -8956.1775 -9101.4532 -9101.4532 281.04569 281.04569 91735.693 91735.693 -472.3602 -472.3602 860000 -8960.3403 -8960.3403 -9100.3449 -9100.3449 270.84834 270.84834 91680.861 91680.861 1253.1419 1253.1419 Loop time of 51.3784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.272 hours/ns, 19.463 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 | 50.813 | 50.813 | 50.813 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1175 | 0.1175 | 0.1175 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37713 | 0.37713 | 0.37713 | 0.0 | 0.73 Other | | 0.0707 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570014 ave 570014 max 570014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570014 Ave neighs/atom = 142.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193075247932, Press = 1.07975291212756 Setting up Verlet run ... Unit style : metal Current step : 860000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 860000 -8960.3403 -8960.3403 -9100.3449 -9100.3449 270.84834 270.84834 91680.861 91680.861 1253.1419 1253.1419 861000 -8952.824 -8952.824 -9099.6967 -9099.6967 284.13518 284.13518 91696.734 91696.734 -681.11338 -681.11338 Loop time of 48.9293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.766 ns/day, 13.591 hours/ns, 20.438 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 | 48.381 | 48.381 | 48.381 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40112 | 0.40112 | 0.40112 | 0.0 | 0.82 Other | | 0.04621 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570424 ave 570424 max 570424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570424 Ave neighs/atom = 142.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194310374013, Press = 1.06561522985545 Setting up Verlet run ... Unit style : metal Current step : 861000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 861000 -8952.824 -8952.824 -9099.6967 -9099.6967 284.13518 284.13518 91696.734 91696.734 -681.11338 -681.11338 862000 -8959.2001 -8959.2001 -9101.1179 -9101.1179 274.54969 274.54969 91627.8 91627.8 402.34639 402.34639 Loop time of 48.0473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.798 ns/day, 13.346 hours/ns, 20.813 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 | 47.607 | 47.607 | 47.607 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087748 | 0.087748 | 0.087748 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31154 | 0.31154 | 0.31154 | 0.0 | 0.65 Other | | 0.04128 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570530 ave 570530 max 570530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570530 Ave neighs/atom = 142.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195098470301, Press = 1.03333810408744 Setting up Verlet run ... Unit style : metal Current step : 862000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 862000 -8959.2001 -8959.2001 -9101.1179 -9101.1179 274.54969 274.54969 91627.8 91627.8 402.34639 402.34639 863000 -8956.3241 -8956.3241 -9097.876 -9097.876 273.84173 273.84173 91658.989 91658.989 630.30999 630.30999 Loop time of 33.533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.577 ns/day, 9.315 hours/ns, 29.821 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.221 | 33.221 | 33.221 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060181 | 0.060181 | 0.060181 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23077 | 0.23077 | 0.23077 | 0.0 | 0.69 Other | | 0.02056 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570790 ave 570790 max 570790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570790 Ave neighs/atom = 142.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196997305726, Press = 1.06629002822978 Setting up Verlet run ... Unit style : metal Current step : 863000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 863000 -8956.3241 -8956.3241 -9097.876 -9097.876 273.84173 273.84173 91658.989 91658.989 630.30999 630.30999 864000 -8957.4431 -8957.4431 -9096.8967 -9096.8967 269.78234 269.78234 91744.664 91744.664 -13.52334 -13.52334 Loop time of 45.2753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.576 hours/ns, 22.087 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.807 | 44.807 | 44.807 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.29 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.31586 | 0.31586 | 0.31586 | 0.0 | 0.70 Other | | 0.01966 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570666 ave 570666 max 570666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570666 Ave neighs/atom = 142.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196630690294, Press = 1.06372122197872 Setting up Verlet run ... Unit style : metal Current step : 864000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 864000 -8957.4431 -8957.4431 -9096.8967 -9096.8967 269.78234 269.78234 91744.664 91744.664 -13.52334 -13.52334 865000 -8963.8068 -8963.8068 -9101.797 -9101.797 266.95149 266.95149 91773.083 91773.083 795.90693 795.90693 Loop time of 48.2217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.792 ns/day, 13.395 hours/ns, 20.738 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 | 47.84 | 47.84 | 47.84 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073979 | 0.073979 | 0.073979 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27685 | 0.27685 | 0.27685 | 0.0 | 0.57 Other | | 0.03119 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570240 ave 570240 max 570240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570240 Ave neighs/atom = 142.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195115271715, Press = 1.08538497477731 Setting up Verlet run ... Unit style : metal Current step : 865000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 865000 -8963.8068 -8963.8068 -9101.797 -9101.797 266.95149 266.95149 91773.083 91773.083 795.90693 795.90693 866000 -8957.8153 -8957.8153 -9097.9121 -9097.9121 271.02673 271.02673 91733.494 91733.494 550.33927 550.33927 Loop time of 34.0582 on 1 procs for 1000 steps with 4000 atoms Performance: 2.537 ns/day, 9.461 hours/ns, 29.362 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.639 | 33.639 | 33.639 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048214 | 0.048214 | 0.048214 | 0.0 | 0.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31662 | 0.31662 | 0.31662 | 0.0 | 0.93 Other | | 0.05395 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570134 ave 570134 max 570134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570134 Ave neighs/atom = 142.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194821713269, Press = 1.05020575318869 Setting up Verlet run ... Unit style : metal Current step : 866000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 866000 -8957.8153 -8957.8153 -9097.9121 -9097.9121 271.02673 271.02673 91733.494 91733.494 550.33927 550.33927 867000 -8959.9567 -8959.9567 -9099.8012 -9099.8012 270.53877 270.53877 91702.228 91702.228 -2704.2361 -2704.2361 Loop time of 47.8753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.805 ns/day, 13.299 hours/ns, 20.888 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 | 47.374 | 47.374 | 47.374 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11933 | 0.11933 | 0.11933 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32585 | 0.32585 | 0.32585 | 0.0 | 0.68 Other | | 0.05586 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570084 ave 570084 max 570084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570084 Ave neighs/atom = 142.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195043965479, Press = 1.06979646247787 Setting up Verlet run ... Unit style : metal Current step : 867000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 867000 -8959.9567 -8959.9567 -9099.8012 -9099.8012 270.53877 270.53877 91702.228 91702.228 -2704.2361 -2704.2361 868000 -8957.7882 -8957.7882 -9098.8051 -9098.8051 272.80677 272.80677 91750.001 91750.001 253.48502 253.48502 Loop time of 51.2171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.227 hours/ns, 19.525 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 | 50.639 | 50.639 | 50.639 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17363 | 0.17363 | 0.17363 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37899 | 0.37899 | 0.37899 | 0.0 | 0.74 Other | | 0.02562 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570488 ave 570488 max 570488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570488 Ave neighs/atom = 142.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197148236108, Press = 1.05047214711997 Setting up Verlet run ... Unit style : metal Current step : 868000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 868000 -8957.7882 -8957.7882 -9098.8051 -9098.8051 272.80677 272.80677 91750.001 91750.001 253.48502 253.48502 869000 -8960.6828 -8960.6828 -9098.777 -9098.777 267.15257 267.15257 91663.682 91663.682 1072.3492 1072.3492 Loop time of 41.8846 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.635 hours/ns, 23.875 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.35 | 41.35 | 41.35 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18127 | 0.18127 | 0.18127 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33151 | 0.33151 | 0.33151 | 0.0 | 0.79 Other | | 0.02171 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570008 ave 570008 max 570008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570008 Ave neighs/atom = 142.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19835142373, Press = 1.0289559368584 Setting up Verlet run ... Unit style : metal Current step : 869000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 869000 -8960.6828 -8960.6828 -9098.777 -9098.777 267.15257 267.15257 91663.682 91663.682 1072.3492 1072.3492 870000 -8959.5879 -8959.5879 -9100.591 -9100.591 272.78009 272.78009 91701.038 91701.038 -45.929494 -45.929494 Loop time of 30.4644 on 1 procs for 1000 steps with 4000 atoms Performance: 2.836 ns/day, 8.462 hours/ns, 32.825 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.165 | 30.165 | 30.165 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066799 | 0.066799 | 0.066799 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19702 | 0.19702 | 0.19702 | 0.0 | 0.65 Other | | 0.03503 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570918 ave 570918 max 570918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570918 Ave neighs/atom = 142.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198781016568, Press = 1.04658441286873 Setting up Verlet run ... Unit style : metal Current step : 870000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 870000 -8959.5879 -8959.5879 -9100.591 -9100.591 272.78009 272.78009 91701.038 91701.038 -45.929494 -45.929494 871000 -8954.4054 -8954.4054 -9096.4019 -9096.4019 274.70176 274.70176 91804.778 91804.778 -1315.4894 -1315.4894 Loop time of 48.8157 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.560 hours/ns, 20.485 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 | 48.294 | 48.294 | 48.294 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1147 | 0.1147 | 0.1147 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36774 | 0.36774 | 0.36774 | 0.0 | 0.75 Other | | 0.03944 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570544 ave 570544 max 570544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570544 Ave neighs/atom = 142.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199928231616, Press = 1.05684840427799 Setting up Verlet run ... Unit style : metal Current step : 871000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 871000 -8954.4054 -8954.4054 -9096.4019 -9096.4019 274.70176 274.70176 91804.778 91804.778 -1315.4894 -1315.4894 872000 -8959.5607 -8959.5607 -9099.3409 -9099.3409 270.41426 270.41426 91740.027 91740.027 484.91606 484.91606 Loop time of 49.1636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.757 ns/day, 13.657 hours/ns, 20.340 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 | 48.56 | 48.56 | 48.56 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095792 | 0.095792 | 0.095792 | 0.0 | 0.19 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.44406 | 0.44406 | 0.44406 | 0.0 | 0.90 Other | | 0.06337 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569656 ave 569656 max 569656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569656 Ave neighs/atom = 142.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201291796582, Press = 1.0482838372081 Setting up Verlet run ... Unit style : metal Current step : 872000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 872000 -8959.5607 -8959.5607 -9099.3409 -9099.3409 270.41426 270.41426 91740.027 91740.027 484.91606 484.91606 873000 -8958.4371 -8958.4371 -9100.7568 -9100.7568 275.32718 275.32718 91755.574 91755.574 -377.96211 -377.96211 Loop time of 44.5482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.939 ns/day, 12.375 hours/ns, 22.448 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.128 | 44.128 | 44.128 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11838 | 0.11838 | 0.11838 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28259 | 0.28259 | 0.28259 | 0.0 | 0.63 Other | | 0.01954 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570384 ave 570384 max 570384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570384 Ave neighs/atom = 142.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201039268025, Press = 1.00582605750384 Setting up Verlet run ... Unit style : metal Current step : 873000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 873000 -8958.4371 -8958.4371 -9100.7568 -9100.7568 275.32718 275.32718 91755.574 91755.574 -377.96211 -377.96211 874000 -8958.47 -8958.47 -9097.9533 -9097.9533 269.84004 269.84004 91699.006 91699.006 3017.7854 3017.7854 Loop time of 34.8955 on 1 procs for 1000 steps with 4000 atoms Performance: 2.476 ns/day, 9.693 hours/ns, 28.657 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.522 | 34.522 | 34.522 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094045 | 0.094045 | 0.094045 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22383 | 0.22383 | 0.22383 | 0.0 | 0.64 Other | | 0.05579 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569896 ave 569896 max 569896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569896 Ave neighs/atom = 142.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203167995181, Press = 1.0539809761265 Setting up Verlet run ... Unit style : metal Current step : 874000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 874000 -8958.47 -8958.47 -9097.9533 -9097.9533 269.84004 269.84004 91699.006 91699.006 3017.7854 3017.7854 875000 -8960.7484 -8960.7484 -9100.3752 -9100.3752 270.11748 270.11748 91781.74 91781.74 261.00091 261.00091 Loop time of 45.0416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.512 hours/ns, 22.202 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.478 | 44.478 | 44.478 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070884 | 0.070884 | 0.070884 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.46002 | 0.46002 | 0.46002 | 0.0 | 1.02 Other | | 0.03294 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570392 ave 570392 max 570392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570392 Ave neighs/atom = 142.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202893456021, Press = 1.01965838568397 Setting up Verlet run ... Unit style : metal Current step : 875000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 875000 -8960.7484 -8960.7484 -9100.3752 -9100.3752 270.11748 270.11748 91781.74 91781.74 261.00091 261.00091 876000 -8958.5264 -8958.5264 -9100.0266 -9100.0266 273.74177 273.74177 91715.863 91715.863 -36.008895 -36.008895 Loop time of 45.7514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.709 hours/ns, 21.857 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 | 45.197 | 45.197 | 45.197 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37012 | 0.37012 | 0.37012 | 0.0 | 0.81 Other | | 0.05506 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570110 ave 570110 max 570110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570110 Ave neighs/atom = 142.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203445073068, Press = 1.06176238233691 Setting up Verlet run ... Unit style : metal Current step : 876000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 876000 -8958.5264 -8958.5264 -9100.0266 -9100.0266 273.74177 273.74177 91715.863 91715.863 -36.008895 -36.008895 877000 -8959.4451 -8959.4451 -9102.5238 -9102.5238 276.79545 276.79545 91675.002 91675.002 1128.994 1128.994 Loop time of 33.4598 on 1 procs for 1000 steps with 4000 atoms Performance: 2.582 ns/day, 9.294 hours/ns, 29.887 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.003 | 33.003 | 33.003 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07846 | 0.07846 | 0.07846 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35787 | 0.35787 | 0.35787 | 0.0 | 1.07 Other | | 0.02033 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570348 ave 570348 max 570348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570348 Ave neighs/atom = 142.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202582699685, Press = 1.06958771439176 Setting up Verlet run ... Unit style : metal Current step : 877000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 877000 -8959.4451 -8959.4451 -9102.5238 -9102.5238 276.79545 276.79545 91675.002 91675.002 1128.994 1128.994 878000 -8960.1309 -8960.1309 -9100.3168 -9100.3168 271.19903 271.19903 91733.33 91733.33 888.48564 888.48564 Loop time of 46.4648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.859 ns/day, 12.907 hours/ns, 21.522 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 | 46.05 | 46.05 | 46.05 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27367 | 0.27367 | 0.27367 | 0.0 | 0.59 Other | | 0.03241 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570850 ave 570850 max 570850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570850 Ave neighs/atom = 142.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201334576929, Press = 1.06353649747696 Setting up Verlet run ... Unit style : metal Current step : 878000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 878000 -8960.1309 -8960.1309 -9100.3168 -9100.3168 271.19903 271.19903 91733.33 91733.33 888.48564 888.48564 879000 -8959.367 -8959.367 -9099.7523 -9099.7523 271.58504 271.58504 91694.042 91694.042 -1387.9019 -1387.9019 Loop time of 48.7048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.529 hours/ns, 20.532 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 | 48.074 | 48.074 | 48.074 | 0.0 | 98.71 Neigh | 0.056353 | 0.056353 | 0.056353 | 0.0 | 0.12 Comm | 0.085102 | 0.085102 | 0.085102 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.46705 | 0.46705 | 0.46705 | 0.0 | 0.96 Other | | 0.02212 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570250 ave 570250 max 570250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570250 Ave neighs/atom = 142.562 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.201501532828, Press = 1.02885579620026 Setting up Verlet run ... Unit style : metal Current step : 879000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 879000 -8959.367 -8959.367 -9099.7523 -9099.7523 271.58504 271.58504 91694.042 91694.042 -1387.9019 -1387.9019 880000 -8951.6 -8951.6 -9098.6034 -9098.6034 284.38812 284.38812 91694.783 91694.783 14.388922 14.388922 Loop time of 47.0861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.079 hours/ns, 21.238 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 | 46.567 | 46.567 | 46.567 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073608 | 0.073608 | 0.073608 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42291 | 0.42291 | 0.42291 | 0.0 | 0.90 Other | | 0.0223 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570572 ave 570572 max 570572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570572 Ave neighs/atom = 142.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202126170081, Press = 1.04759121602509 Setting up Verlet run ... Unit style : metal Current step : 880000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 880000 -8951.6 -8951.6 -9098.6034 -9098.6034 284.38812 284.38812 91694.783 91694.783 14.388922 14.388922 881000 -8961.4852 -8961.4852 -9100.3901 -9100.3901 268.72103 268.72103 91757.991 91757.991 1006.7118 1006.7118 Loop time of 42.2549 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.737 hours/ns, 23.666 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.838 | 41.838 | 41.838 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1121 | 0.1121 | 0.1121 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26428 | 0.26428 | 0.26428 | 0.0 | 0.63 Other | | 0.04012 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570708 ave 570708 max 570708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570708 Ave neighs/atom = 142.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204041767178, Press = 1.03412776953501 Setting up Verlet run ... Unit style : metal Current step : 881000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 881000 -8961.4852 -8961.4852 -9100.3901 -9100.3901 268.72103 268.72103 91757.991 91757.991 1006.7118 1006.7118 882000 -8955.595 -8955.595 -9101.603 -9101.603 282.46229 282.46229 91748.141 91748.141 -868.00697 -868.00697 Loop time of 47.0777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.077 hours/ns, 21.241 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.627 | 46.627 | 46.627 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057324 | 0.057324 | 0.057324 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37318 | 0.37318 | 0.37318 | 0.0 | 0.79 Other | | 0.01974 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569958 ave 569958 max 569958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569958 Ave neighs/atom = 142.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204856294605, Press = 1.03693114752011 Setting up Verlet run ... Unit style : metal Current step : 882000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 882000 -8955.595 -8955.595 -9101.603 -9101.603 282.46229 282.46229 91748.141 91748.141 -868.00697 -868.00697 883000 -8957.8143 -8957.8143 -9101.8543 -9101.8543 278.6552 278.6552 91659.395 91659.395 -110.50328 -110.50328 Loop time of 47.7696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.269 hours/ns, 20.934 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.278 | 47.278 | 47.278 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17651 | 0.17651 | 0.17651 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2914 | 0.2914 | 0.2914 | 0.0 | 0.61 Other | | 0.02413 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570062 ave 570062 max 570062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570062 Ave neighs/atom = 142.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204315676244, Press = 1.00804765400021 Setting up Verlet run ... Unit style : metal Current step : 883000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 883000 -8957.8143 -8957.8143 -9101.8543 -9101.8543 278.6552 278.6552 91659.395 91659.395 -110.50328 -110.50328 884000 -8961.3094 -8961.3094 -9103.2153 -9103.2153 274.52647 274.52647 91635.218 91635.218 5467.7815 5467.7815 Loop time of 35.6383 on 1 procs for 1000 steps with 4000 atoms Performance: 2.424 ns/day, 9.900 hours/ns, 28.060 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.297 | 35.297 | 35.297 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10109 | 0.10109 | 0.10109 | 0.0 | 0.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21035 | 0.21035 | 0.21035 | 0.0 | 0.59 Other | | 0.02963 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570932 ave 570932 max 570932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570932 Ave neighs/atom = 142.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202212336093, Press = 1.08113729155307 Setting up Verlet run ... Unit style : metal Current step : 884000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 884000 -8961.3094 -8961.3094 -9103.2153 -9103.2153 274.52647 274.52647 91635.218 91635.218 5467.7815 5467.7815 885000 -8961.2297 -8961.2297 -9101.5616 -9101.5616 271.48141 271.48141 91734.018 91734.018 1528.6628 1528.6628 Loop time of 50.1851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.940 hours/ns, 19.926 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 | 49.533 | 49.533 | 49.533 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16713 | 0.16713 | 0.16713 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.43713 | 0.43713 | 0.43713 | 0.0 | 0.87 Other | | 0.0477 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570878 ave 570878 max 570878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570878 Ave neighs/atom = 142.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202755735979, Press = 1.05653491577619 Setting up Verlet run ... Unit style : metal Current step : 885000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 885000 -8961.2297 -8961.2297 -9101.5616 -9101.5616 271.48141 271.48141 91734.018 91734.018 1528.6628 1528.6628 886000 -8959.0437 -8959.0437 -9097.6656 -9097.6656 268.17347 268.17347 91768.026 91768.026 1146.9956 1146.9956 Loop time of 47.4544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.821 ns/day, 13.182 hours/ns, 21.073 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 | 46.931 | 46.931 | 46.931 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11253 | 0.11253 | 0.11253 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38008 | 0.38008 | 0.38008 | 0.0 | 0.80 Other | | 0.03084 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570314 ave 570314 max 570314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570314 Ave neighs/atom = 142.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204117517044, Press = 1.02257720240885 Setting up Verlet run ... Unit style : metal Current step : 886000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 886000 -8959.0437 -8959.0437 -9097.6656 -9097.6656 268.17347 268.17347 91768.026 91768.026 1146.9956 1146.9956 887000 -8956.6121 -8956.6121 -9098.8904 -9098.8904 275.24715 275.24715 91658.27 91658.27 3894.4687 3894.4687 Loop time of 40.041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.158 ns/day, 11.123 hours/ns, 24.974 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.562 | 39.562 | 39.562 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13979 | 0.13979 | 0.13979 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31876 | 0.31876 | 0.31876 | 0.0 | 0.80 Other | | 0.02 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570172 ave 570172 max 570172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570172 Ave neighs/atom = 142.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203974815802, Press = 1.03094513597999 Setting up Verlet run ... Unit style : metal Current step : 887000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 887000 -8956.6121 -8956.6121 -9098.8904 -9098.8904 275.24715 275.24715 91658.27 91658.27 3894.4687 3894.4687 888000 -8961.495 -8961.495 -9101.1816 -9101.1816 270.23313 270.23313 91672.29 91672.29 1728.9239 1728.9239 Loop time of 45.0676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.917 ns/day, 12.519 hours/ns, 22.189 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.611 | 44.611 | 44.611 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086273 | 0.086273 | 0.086273 | 0.0 | 0.19 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35087 | 0.35087 | 0.35087 | 0.0 | 0.78 Other | | 0.01977 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570672 ave 570672 max 570672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570672 Ave neighs/atom = 142.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203781073165, Press = 1.01169840731625 Setting up Verlet run ... Unit style : metal Current step : 888000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 888000 -8961.495 -8961.495 -9101.1816 -9101.1816 270.23313 270.23313 91672.29 91672.29 1728.9239 1728.9239 889000 -8958.7322 -8958.7322 -9100.0483 -9100.0483 273.38542 273.38542 91700.4 91700.4 -2491.6421 -2491.6421 Loop time of 47.7163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.811 ns/day, 13.255 hours/ns, 20.957 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.251 | 47.251 | 47.251 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081742 | 0.081742 | 0.081742 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34395 | 0.34395 | 0.34395 | 0.0 | 0.72 Other | | 0.03987 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570666 ave 570666 max 570666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570666 Ave neighs/atom = 142.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20189460604, Press = 1.02935061031261 Setting up Verlet run ... Unit style : metal Current step : 889000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 889000 -8958.7322 -8958.7322 -9100.0483 -9100.0483 273.38542 273.38542 91700.4 91700.4 -2491.6421 -2491.6421 890000 -8962.9699 -8962.9699 -9102.8896 -9102.8896 270.68425 270.68425 91684.071 91684.071 3330.6928 3330.6928 Loop time of 36.9857 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.274 hours/ns, 27.038 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.582 | 36.582 | 36.582 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093027 | 0.093027 | 0.093027 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27383 | 0.27383 | 0.27383 | 0.0 | 0.74 Other | | 0.03719 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570504 ave 570504 max 570504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570504 Ave neighs/atom = 142.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200354616251, Press = 1.04678598200389 Setting up Verlet run ... Unit style : metal Current step : 890000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 890000 -8962.9699 -8962.9699 -9102.8896 -9102.8896 270.68425 270.68425 91684.071 91684.071 3330.6928 3330.6928 891000 -8956.868 -8956.868 -9099.5557 -9099.5557 276.03887 276.03887 91739.96 91739.96 -284.72555 -284.72555 Loop time of 24.5867 on 1 procs for 1000 steps with 4000 atoms Performance: 3.514 ns/day, 6.830 hours/ns, 40.672 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.325 | 24.325 | 24.325 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057666 | 0.057666 | 0.057666 | 0.0 | 0.23 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.18322 | 0.18322 | 0.18322 | 0.0 | 0.75 Other | | 0.02096 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570456 ave 570456 max 570456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570456 Ave neighs/atom = 142.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200417001256, Press = 1.05384160882386 Setting up Verlet run ... Unit style : metal Current step : 891000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 891000 -8956.868 -8956.868 -9099.5557 -9099.5557 276.03887 276.03887 91739.96 91739.96 -284.72555 -284.72555 892000 -8962.0086 -8962.0086 -9100.2199 -9100.2199 267.37915 267.37915 91680.494 91680.494 2544.7276 2544.7276 Loop time of 23.5807 on 1 procs for 1000 steps with 4000 atoms Performance: 3.664 ns/day, 6.550 hours/ns, 42.407 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.321 | 23.321 | 23.321 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077266 | 0.077266 | 0.077266 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16143 | 0.16143 | 0.16143 | 0.0 | 0.68 Other | | 0.02082 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570178 ave 570178 max 570178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570178 Ave neighs/atom = 142.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200662965662, Press = 1.03900928851235 Setting up Verlet run ... Unit style : metal Current step : 892000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 892000 -8962.0086 -8962.0086 -9100.2199 -9100.2199 267.37915 267.37915 91680.494 91680.494 2544.7276 2544.7276 893000 -8957.5917 -8957.5917 -9098.7413 -9098.7413 273.06361 273.06361 91681.652 91681.652 3018.7263 3018.7263 Loop time of 23.7081 on 1 procs for 1000 steps with 4000 atoms Performance: 3.644 ns/day, 6.586 hours/ns, 42.180 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.479 | 23.479 | 23.479 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046788 | 0.046788 | 0.046788 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.68 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570640 ave 570640 max 570640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570640 Ave neighs/atom = 142.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198676132508, Press = 1.00205381026687 Setting up Verlet run ... Unit style : metal Current step : 893000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 893000 -8957.5917 -8957.5917 -9098.7413 -9098.7413 273.06361 273.06361 91681.652 91681.652 3018.7263 3018.7263 894000 -8960.7384 -8960.7384 -9103.0526 -9103.0526 275.31637 275.31637 91782.113 91782.113 -2502.6055 -2502.6055 Loop time of 23.9447 on 1 procs for 1000 steps with 4000 atoms Performance: 3.608 ns/day, 6.651 hours/ns, 41.763 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.689 | 23.689 | 23.689 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064215 | 0.064215 | 0.064215 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17062 | 0.17062 | 0.17062 | 0.0 | 0.71 Other | | 0.02073 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570884 ave 570884 max 570884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570884 Ave neighs/atom = 142.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198185298256, Press = 1.00582100217615 Setting up Verlet run ... Unit style : metal Current step : 894000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 894000 -8960.7384 -8960.7384 -9103.0526 -9103.0526 275.31637 275.31637 91782.113 91782.113 -2502.6055 -2502.6055 895000 -8956.1708 -8956.1708 -9096.8619 -9096.8619 272.17636 272.17636 91741.879 91741.879 1244.8629 1244.8629 Loop time of 24.0476 on 1 procs for 1000 steps with 4000 atoms Performance: 3.593 ns/day, 6.680 hours/ns, 41.584 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.804 | 23.804 | 23.804 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049513 | 0.049513 | 0.049513 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17325 | 0.17325 | 0.17325 | 0.0 | 0.72 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570136 ave 570136 max 570136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570136 Ave neighs/atom = 142.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199781849271, Press = 1.03260884450245 Setting up Verlet run ... Unit style : metal Current step : 895000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 895000 -8956.1708 -8956.1708 -9096.8619 -9096.8619 272.17636 272.17636 91741.879 91741.879 1244.8629 1244.8629 896000 -8960.648 -8960.648 -9102.7378 -9102.7378 274.88222 274.88222 91767.586 91767.586 -2407.1122 -2407.1122 Loop time of 23.8153 on 1 procs for 1000 steps with 4000 atoms Performance: 3.628 ns/day, 6.615 hours/ns, 41.990 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.585 | 23.585 | 23.585 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047484 | 0.047484 | 0.047484 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.68 Other | | 0.02056 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570294 ave 570294 max 570294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570294 Ave neighs/atom = 142.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201411022135, Press = 1.01525687358873 Setting up Verlet run ... Unit style : metal Current step : 896000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 896000 -8960.648 -8960.648 -9102.7378 -9102.7378 274.88222 274.88222 91767.586 91767.586 -2407.1122 -2407.1122 897000 -8958.5489 -8958.5489 -9099.3976 -9099.3976 272.48138 272.48138 91675.681 91675.681 -82.419201 -82.419201 Loop time of 23.4574 on 1 procs for 1000 steps with 4000 atoms Performance: 3.683 ns/day, 6.516 hours/ns, 42.631 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.218 | 23.218 | 23.218 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047058 | 0.047058 | 0.047058 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 0.69 Other | | 0.03156 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569978 ave 569978 max 569978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569978 Ave neighs/atom = 142.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201621916429, Press = 1.01344348338793 Setting up Verlet run ... Unit style : metal Current step : 897000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 897000 -8958.5489 -8958.5489 -9099.3976 -9099.3976 272.48138 272.48138 91675.681 91675.681 -82.419201 -82.419201 898000 -8958.6221 -8958.6221 -9101.8055 -9101.8055 276.99799 276.99799 91648.499 91648.499 3227.3993 3227.3993 Loop time of 23.9673 on 1 procs for 1000 steps with 4000 atoms Performance: 3.605 ns/day, 6.658 hours/ns, 41.724 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.722 | 23.722 | 23.722 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047062 | 0.047062 | 0.047062 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17791 | 0.17791 | 0.17791 | 0.0 | 0.74 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570466 ave 570466 max 570466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570466 Ave neighs/atom = 142.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204010636322, Press = 1.02879702645411 Setting up Verlet run ... Unit style : metal Current step : 898000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 898000 -8958.6221 -8958.6221 -9101.8055 -9101.8055 276.99799 276.99799 91648.499 91648.499 3227.3993 3227.3993 899000 -8956.5162 -8956.5162 -9098.2424 -9098.2424 274.179 274.179 91757.311 91757.311 -1876.3067 -1876.3067 Loop time of 23.5697 on 1 procs for 1000 steps with 4000 atoms Performance: 3.666 ns/day, 6.547 hours/ns, 42.427 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.339 | 23.339 | 23.339 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047218 | 0.047218 | 0.047218 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.69 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570702 ave 570702 max 570702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570702 Ave neighs/atom = 142.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204268548545, Press = 0.995457181155332 Setting up Verlet run ... Unit style : metal Current step : 899000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 899000 -8956.5162 -8956.5162 -9098.2424 -9098.2424 274.179 274.179 91757.311 91757.311 -1876.3067 -1876.3067 900000 -8960.548 -8960.548 -9101.9166 -9101.9166 273.48702 273.48702 91761.753 91761.753 -1886.0121 -1886.0121 Loop time of 23.3437 on 1 procs for 1000 steps with 4000 atoms Performance: 3.701 ns/day, 6.484 hours/ns, 42.838 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.115 | 23.115 | 23.115 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046876 | 0.046876 | 0.046876 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.69 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570094 ave 570094 max 570094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570094 Ave neighs/atom = 142.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20574111818, Press = 1.04796551219535 Setting up Verlet run ... Unit style : metal Current step : 900000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 900000 -8960.548 -8960.548 -9101.9166 -9101.9166 273.48702 273.48702 91761.753 91761.753 -1886.0121 -1886.0121 901000 -8960.2129 -8960.2129 -9101.3263 -9101.3263 272.99342 272.99342 91795.487 91795.487 -3996.9204 -3996.9204 Loop time of 23.2637 on 1 procs for 1000 steps with 4000 atoms Performance: 3.714 ns/day, 6.462 hours/ns, 42.985 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.014 | 23.014 | 23.014 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046911 | 0.046911 | 0.046911 | 0.0 | 0.20 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.18185 | 0.18185 | 0.18185 | 0.0 | 0.78 Other | | 0.02065 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569854 ave 569854 max 569854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569854 Ave neighs/atom = 142.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205925165421, Press = 1.03611372382471 Setting up Verlet run ... Unit style : metal Current step : 901000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 901000 -8960.2129 -8960.2129 -9101.3263 -9101.3263 272.99342 272.99342 91795.487 91795.487 -3996.9204 -3996.9204 902000 -8959.0734 -8959.0734 -9101.2534 -9101.2534 275.05692 275.05692 91799.033 91799.033 -2068.6112 -2068.6112 Loop time of 22.4667 on 1 procs for 1000 steps with 4000 atoms Performance: 3.846 ns/day, 6.241 hours/ns, 44.510 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.22 | 22.22 | 22.22 | 0.0 | 98.90 Neigh | 0.018403 | 0.018403 | 0.018403 | 0.0 | 0.08 Comm | 0.047544 | 0.047544 | 0.047544 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1601 | 0.1601 | 0.1601 | 0.0 | 0.71 Other | | 0.02012 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570318 ave 570318 max 570318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570318 Ave neighs/atom = 142.579 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.205623462309, Press = 0.991169938388609 Setting up Verlet run ... Unit style : metal Current step : 902000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 902000 -8959.0734 -8959.0734 -9101.2534 -9101.2534 275.05692 275.05692 91799.033 91799.033 -2068.6112 -2068.6112 903000 -8959.4109 -8959.4109 -9100.7829 -9100.7829 273.49365 273.49365 91704.802 91704.802 1425.8977 1425.8977 Loop time of 22.021 on 1 procs for 1000 steps with 4000 atoms Performance: 3.924 ns/day, 6.117 hours/ns, 45.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.794 | 21.794 | 21.794 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046438 | 0.046438 | 0.046438 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15987 | 0.15987 | 0.15987 | 0.0 | 0.73 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569894 ave 569894 max 569894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569894 Ave neighs/atom = 142.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205505149084, Press = 1.01431291607093 Setting up Verlet run ... Unit style : metal Current step : 903000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 903000 -8959.4109 -8959.4109 -9100.7829 -9100.7829 273.49365 273.49365 91704.802 91704.802 1425.8977 1425.8977 904000 -8960.7707 -8960.7707 -9102.7735 -9102.7735 274.714 274.714 91756.92 91756.92 -1208.7004 -1208.7004 Loop time of 22.2803 on 1 procs for 1000 steps with 4000 atoms Performance: 3.878 ns/day, 6.189 hours/ns, 44.883 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.034 | 22.034 | 22.034 | 0.0 | 98.89 Neigh | 0.018225 | 0.018225 | 0.018225 | 0.0 | 0.08 Comm | 0.046654 | 0.046654 | 0.046654 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.72 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570490 ave 570490 max 570490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570490 Ave neighs/atom = 142.623 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.205678434042, Press = 0.999042781925653 Setting up Verlet run ... Unit style : metal Current step : 904000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 904000 -8960.7707 -8960.7707 -9102.7735 -9102.7735 274.714 274.714 91756.92 91756.92 -1208.7004 -1208.7004 905000 -8965.133 -8965.133 -9104.8409 -9104.8409 270.27455 270.27455 91726.181 91726.181 1453.664 1453.664 Loop time of 22.6488 on 1 procs for 1000 steps with 4000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.415 | 22.415 | 22.415 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047074 | 0.047074 | 0.047074 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16601 | 0.16601 | 0.16601 | 0.0 | 0.73 Other | | 0.02056 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570264 ave 570264 max 570264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570264 Ave neighs/atom = 142.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204202862523, Press = 0.996481808193205 Setting up Verlet run ... Unit style : metal Current step : 905000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 905000 -8965.133 -8965.133 -9104.8409 -9104.8409 270.27455 270.27455 91726.181 91726.181 1453.664 1453.664 906000 -8959.8543 -8959.8543 -9100.7129 -9100.7129 272.50063 272.50063 91730.306 91730.306 336.84812 336.84812 Loop time of 22.1016 on 1 procs for 1000 steps with 4000 atoms Performance: 3.909 ns/day, 6.139 hours/ns, 45.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.873 | 21.873 | 21.873 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046982 | 0.046982 | 0.046982 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16141 | 0.16141 | 0.16141 | 0.0 | 0.73 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570494 ave 570494 max 570494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570494 Ave neighs/atom = 142.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203935090871, Press = 1.01156314695857 Setting up Verlet run ... Unit style : metal Current step : 906000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 906000 -8959.8543 -8959.8543 -9100.7129 -9100.7129 272.50063 272.50063 91730.306 91730.306 336.84812 336.84812 907000 -8964.2627 -8964.2627 -9103.741 -9103.741 269.83017 269.83017 91818.325 91818.325 -1049.8892 -1049.8892 Loop time of 22.2541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.882 ns/day, 6.182 hours/ns, 44.936 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.008 | 22.008 | 22.008 | 0.0 | 98.89 Neigh | 0.018448 | 0.018448 | 0.018448 | 0.0 | 0.08 Comm | 0.046521 | 0.046521 | 0.046521 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.72 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569858 ave 569858 max 569858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569858 Ave neighs/atom = 142.464 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.203649571826, Press = 0.988005269529076 Setting up Verlet run ... Unit style : metal Current step : 907000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 907000 -8964.2627 -8964.2627 -9103.741 -9103.741 269.83017 269.83017 91818.325 91818.325 -1049.8892 -1049.8892 908000 -8962.4813 -8962.4813 -9103.7686 -9103.7686 273.32975 273.32975 91841.06 91841.06 619.80492 619.80492 Loop time of 22.2372 on 1 procs for 1000 steps with 4000 atoms Performance: 3.885 ns/day, 6.177 hours/ns, 44.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.008 | 22.008 | 22.008 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046882 | 0.046882 | 0.046882 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16139 | 0.16139 | 0.16139 | 0.0 | 0.73 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569668 ave 569668 max 569668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569668 Ave neighs/atom = 142.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204501612311, Press = 1.033804194446 Setting up Verlet run ... Unit style : metal Current step : 908000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 908000 -8962.4813 -8962.4813 -9103.7686 -9103.7686 273.32975 273.32975 91841.06 91841.06 619.80492 619.80492 909000 -8956.1504 -8956.1504 -9098.1876 -9098.1876 274.78055 274.78055 91872.325 91872.325 -1747.4449 -1747.4449 Loop time of 22.2642 on 1 procs for 1000 steps with 4000 atoms Performance: 3.881 ns/day, 6.185 hours/ns, 44.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.037 | 22.037 | 22.037 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046585 | 0.046585 | 0.046585 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16065 | 0.16065 | 0.16065 | 0.0 | 0.72 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569758 ave 569758 max 569758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569758 Ave neighs/atom = 142.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204657116268, Press = 1.00111802215096 Setting up Verlet run ... Unit style : metal Current step : 909000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 909000 -8956.1504 -8956.1504 -9098.1876 -9098.1876 274.78055 274.78055 91872.325 91872.325 -1747.4449 -1747.4449 910000 -8962.8796 -8962.8796 -9104.759 -9104.759 274.47523 274.47523 91819.206 91819.206 -21.965104 -21.965104 Loop time of 22.2433 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.016 | 22.016 | 22.016 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046906 | 0.046906 | 0.046906 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16003 | 0.16003 | 0.16003 | 0.0 | 0.72 Other | | 0.02037 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569302 ave 569302 max 569302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569302 Ave neighs/atom = 142.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206167074869, Press = 0.9861681554866 Setting up Verlet run ... Unit style : metal Current step : 910000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 910000 -8962.8796 -8962.8796 -9104.759 -9104.759 274.47523 274.47523 91819.206 91819.206 -21.965104 -21.965104 911000 -8960.4386 -8960.4386 -9102.5693 -9102.5693 274.96149 274.96149 91797.969 91797.969 -364.62487 -364.62487 Loop time of 22.2659 on 1 procs for 1000 steps with 4000 atoms Performance: 3.880 ns/day, 6.185 hours/ns, 44.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.037 | 22.037 | 22.037 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046875 | 0.046875 | 0.046875 | 0.0 | 0.21 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.73 Other | | 0.02022 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569690 ave 569690 max 569690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569690 Ave neighs/atom = 142.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205787403621, Press = 0.982359407862838 Setting up Verlet run ... Unit style : metal Current step : 911000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 911000 -8960.4386 -8960.4386 -9102.5693 -9102.5693 274.96149 274.96149 91797.969 91797.969 -364.62487 -364.62487 912000 -8964.0405 -8964.0405 -9107.6213 -9107.6213 277.76682 277.76682 91746.586 91746.586 1951.6048 1951.6048 Loop time of 22.0066 on 1 procs for 1000 steps with 4000 atoms Performance: 3.926 ns/day, 6.113 hours/ns, 45.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.779 | 21.779 | 21.779 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04671 | 0.04671 | 0.04671 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16033 | 0.16033 | 0.16033 | 0.0 | 0.73 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569916 ave 569916 max 569916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569916 Ave neighs/atom = 142.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208023359137, Press = 1.00953275321986 Setting up Verlet run ... Unit style : metal Current step : 912000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 912000 -8964.0405 -8964.0405 -9107.6213 -9107.6213 277.76682 277.76682 91746.586 91746.586 1951.6048 1951.6048 913000 -8961.1084 -8961.1084 -9103.2673 -9103.2673 275.01598 275.01598 91831.217 91831.217 234.55011 234.55011 Loop time of 22.0897 on 1 procs for 1000 steps with 4000 atoms Performance: 3.911 ns/day, 6.136 hours/ns, 45.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.847 | 21.847 | 21.847 | 0.0 | 98.90 Neigh | 0.014083 | 0.014083 | 0.014083 | 0.0 | 0.06 Comm | 0.047225 | 0.047225 | 0.047225 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.73 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569644 ave 569644 max 569644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569644 Ave neighs/atom = 142.411 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.20800048174, Press = 1.01127501992107 Setting up Verlet run ... Unit style : metal Current step : 913000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 913000 -8961.1084 -8961.1084 -9103.2673 -9103.2673 275.01598 275.01598 91831.217 91831.217 234.55011 234.55011 914000 -8966.7917 -8966.7917 -9105.8393 -9105.8393 268.99703 268.99703 91850.23 91850.23 525.45997 525.45997 Loop time of 22.2864 on 1 procs for 1000 steps with 4000 atoms Performance: 3.877 ns/day, 6.191 hours/ns, 44.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.058 | 22.058 | 22.058 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046853 | 0.046853 | 0.046853 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.72 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569724 ave 569724 max 569724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569724 Ave neighs/atom = 142.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205174769063, Press = 1.00204426930183 Setting up Verlet run ... Unit style : metal Current step : 914000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 914000 -8966.7917 -8966.7917 -9105.8393 -9105.8393 268.99703 268.99703 91850.23 91850.23 525.45997 525.45997 915000 -8963.396 -8963.396 -9103.3688 -9103.3688 270.78678 270.78678 91828.497 91828.497 -506.0086 -506.0086 Loop time of 22.1517 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.153 hours/ns, 45.143 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.924 | 21.924 | 21.924 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046611 | 0.046611 | 0.046611 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16046 | 0.16046 | 0.16046 | 0.0 | 0.72 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569544 ave 569544 max 569544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569544 Ave neighs/atom = 142.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203852255626, Press = 1.01425199248291 Setting up Verlet run ... Unit style : metal Current step : 915000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 915000 -8963.396 -8963.396 -9103.3688 -9103.3688 270.78678 270.78678 91828.497 91828.497 -506.0086 -506.0086 916000 -8967.5664 -8967.5664 -9106.5273 -9106.5273 268.8294 268.8294 91810.071 91810.071 1632.804 1632.804 Loop time of 22.2733 on 1 procs for 1000 steps with 4000 atoms Performance: 3.879 ns/day, 6.187 hours/ns, 44.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.044 | 22.044 | 22.044 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047326 | 0.047326 | 0.047326 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.73 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569372 ave 569372 max 569372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569372 Ave neighs/atom = 142.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202662901973, Press = 1.00154610609837 Setting up Verlet run ... Unit style : metal Current step : 916000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 916000 -8967.5664 -8967.5664 -9106.5273 -9106.5273 268.8294 268.8294 91810.071 91810.071 1632.804 1632.804 917000 -8966.0873 -8966.0873 -9106.7778 -9106.7778 272.17535 272.17535 91790.429 91790.429 388.62051 388.62051 Loop time of 22.1556 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.154 hours/ns, 45.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.927 | 21.927 | 21.927 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046773 | 0.046773 | 0.046773 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16107 | 0.16107 | 0.16107 | 0.0 | 0.73 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569864 ave 569864 max 569864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569864 Ave neighs/atom = 142.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202863148522, Press = 0.993882174947063 Setting up Verlet run ... Unit style : metal Current step : 917000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 917000 -8966.0873 -8966.0873 -9106.7778 -9106.7778 272.17535 272.17535 91790.429 91790.429 388.62051 388.62051 918000 -8963.8943 -8963.8943 -9105.2352 -9105.2352 273.43359 273.43359 91908.285 91908.285 -693.72346 -693.72346 Loop time of 22.1702 on 1 procs for 1000 steps with 4000 atoms Performance: 3.897 ns/day, 6.158 hours/ns, 45.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.943 | 21.943 | 21.943 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046994 | 0.046994 | 0.046994 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16015 | 0.16015 | 0.16015 | 0.0 | 0.72 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569852 ave 569852 max 569852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569852 Ave neighs/atom = 142.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201425652681, Press = 0.96030453011708 Setting up Verlet run ... Unit style : metal Current step : 918000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 918000 -8963.8943 -8963.8943 -9105.2352 -9105.2352 273.43359 273.43359 91908.285 91908.285 -693.72346 -693.72346 919000 -8967.9775 -8967.9775 -9105.6665 -9105.6665 266.36877 266.36877 91859.439 91859.439 259.53521 259.53521 Loop time of 22.1213 on 1 procs for 1000 steps with 4000 atoms Performance: 3.906 ns/day, 6.145 hours/ns, 45.205 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.889 | 21.889 | 21.889 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046978 | 0.046978 | 0.046978 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16518 | 0.16518 | 0.16518 | 0.0 | 0.75 Other | | 0.02061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569078 ave 569078 max 569078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569078 Ave neighs/atom = 142.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200194320648, Press = 0.964049022682796 Setting up Verlet run ... Unit style : metal Current step : 919000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 919000 -8967.9775 -8967.9775 -9105.6665 -9105.6665 266.36877 266.36877 91859.439 91859.439 259.53521 259.53521 920000 -8967.87 -8967.87 -9108.0079 -9108.0079 271.10617 271.10617 91898.512 91898.512 1163.7507 1163.7507 Loop time of 22.1428 on 1 procs for 1000 steps with 4000 atoms Performance: 3.902 ns/day, 6.151 hours/ns, 45.161 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.915 | 21.915 | 21.915 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046367 | 0.046367 | 0.046367 | 0.0 | 0.21 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.16102 | 0.16102 | 0.16102 | 0.0 | 0.73 Other | | 0.02023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569472 ave 569472 max 569472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569472 Ave neighs/atom = 142.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19974808386, Press = 0.989398471379507 Setting up Verlet run ... Unit style : metal Current step : 920000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 920000 -8967.87 -8967.87 -9108.0079 -9108.0079 271.10617 271.10617 91898.512 91898.512 1163.7507 1163.7507 921000 -8965.4798 -8965.4798 -9104.5057 -9104.5057 268.95492 268.95492 91965.716 91965.716 -2136.6691 -2136.6691 Loop time of 22.0423 on 1 procs for 1000 steps with 4000 atoms Performance: 3.920 ns/day, 6.123 hours/ns, 45.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.815 | 21.815 | 21.815 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046808 | 0.046808 | 0.046808 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15977 | 0.15977 | 0.15977 | 0.0 | 0.72 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569250 ave 569250 max 569250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569250 Ave neighs/atom = 142.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199069246275, Press = 1.01629258457852 Setting up Verlet run ... Unit style : metal Current step : 921000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 921000 -8965.4798 -8965.4798 -9104.5057 -9104.5057 268.95492 268.95492 91965.716 91965.716 -2136.6691 -2136.6691 922000 -8966.3726 -8966.3726 -9107.0058 -9107.0058 272.06446 272.06446 91856.843 91856.843 1694.7995 1694.7995 Loop time of 22.344 on 1 procs for 1000 steps with 4000 atoms Performance: 3.867 ns/day, 6.207 hours/ns, 44.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.115 | 22.115 | 22.115 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046874 | 0.046874 | 0.046874 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16146 | 0.16146 | 0.16146 | 0.0 | 0.72 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568778 ave 568778 max 568778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568778 Ave neighs/atom = 142.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199847879322, Press = 1.00865287547613 Setting up Verlet run ... Unit style : metal Current step : 922000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 922000 -8966.3726 -8966.3726 -9107.0058 -9107.0058 272.06446 272.06446 91856.843 91856.843 1694.7995 1694.7995 923000 -8970.4126 -8970.4126 -9111.3815 -9111.3815 272.71391 272.71391 91831.182 91831.182 -416.21342 -416.21342 Loop time of 22.2482 on 1 procs for 1000 steps with 4000 atoms Performance: 3.883 ns/day, 6.180 hours/ns, 44.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.019 | 22.019 | 22.019 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047054 | 0.047054 | 0.047054 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16146 | 0.16146 | 0.16146 | 0.0 | 0.73 Other | | 0.0205 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569410 ave 569410 max 569410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569410 Ave neighs/atom = 142.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199661051609, Press = 0.983278266873451 Setting up Verlet run ... Unit style : metal Current step : 923000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 923000 -8970.4126 -8970.4126 -9111.3815 -9111.3815 272.71391 272.71391 91831.182 91831.182 -416.21342 -416.21342 924000 -8967.3228 -8967.3228 -9105.3097 -9105.3097 266.94497 266.94497 91982.288 91982.288 -3713.7441 -3713.7441 Loop time of 22.1083 on 1 procs for 1000 steps with 4000 atoms Performance: 3.908 ns/day, 6.141 hours/ns, 45.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.88 | 21.88 | 21.88 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047679 | 0.047679 | 0.047679 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16045 | 0.16045 | 0.16045 | 0.0 | 0.73 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569632 ave 569632 max 569632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569632 Ave neighs/atom = 142.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200144422268, Press = 0.992985857500844 Setting up Verlet run ... Unit style : metal Current step : 924000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 924000 -8967.3228 -8967.3228 -9105.3097 -9105.3097 266.94497 266.94497 91982.288 91982.288 -3713.7441 -3713.7441 925000 -8968.8047 -8968.8047 -9113.1253 -9113.1253 279.19793 279.19793 91875.291 91875.291 1627.5877 1627.5877 Loop time of 22.2444 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.955 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.017 | 22.017 | 22.017 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046789 | 0.046789 | 0.046789 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16045 | 0.16045 | 0.16045 | 0.0 | 0.72 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568510 ave 568510 max 568510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568510 Ave neighs/atom = 142.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20137977468, Press = 1.00368339861808 Setting up Verlet run ... Unit style : metal Current step : 925000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 925000 -8968.8047 -8968.8047 -9113.1253 -9113.1253 279.19793 279.19793 91875.291 91875.291 1627.5877 1627.5877 926000 -8963.3977 -8963.3977 -9106.4073 -9106.4073 276.66195 276.66195 91910.365 91910.365 474.03601 474.03601 Loop time of 22.2761 on 1 procs for 1000 steps with 4000 atoms Performance: 3.879 ns/day, 6.188 hours/ns, 44.891 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.047 | 22.047 | 22.047 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047183 | 0.047183 | 0.047183 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16148 | 0.16148 | 0.16148 | 0.0 | 0.72 Other | | 0.02047 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569162 ave 569162 max 569162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569162 Ave neighs/atom = 142.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201892156439, Press = 0.973083217630439 Setting up Verlet run ... Unit style : metal Current step : 926000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 926000 -8963.3977 -8963.3977 -9106.4073 -9106.4073 276.66195 276.66195 91910.365 91910.365 474.03601 474.03601 927000 -8964.8384 -8964.8384 -9107.9219 -9107.9219 276.80466 276.80466 91911.156 91911.156 -1078.1338 -1078.1338 Loop time of 22.5501 on 1 procs for 1000 steps with 4000 atoms Performance: 3.831 ns/day, 6.264 hours/ns, 44.346 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.32 | 22.32 | 22.32 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04721 | 0.04721 | 0.04721 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.72 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569334 ave 569334 max 569334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569334 Ave neighs/atom = 142.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203108220239, Press = 0.971966028522752 Setting up Verlet run ... Unit style : metal Current step : 927000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 927000 -8964.8384 -8964.8384 -9107.9219 -9107.9219 276.80466 276.80466 91911.156 91911.156 -1078.1338 -1078.1338 928000 -8964.8766 -8964.8766 -9105.6972 -9105.6972 272.427 272.427 91919.412 91919.412 852.96806 852.96806 Loop time of 22.1276 on 1 procs for 1000 steps with 4000 atoms Performance: 3.905 ns/day, 6.147 hours/ns, 45.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.899 | 21.899 | 21.899 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047168 | 0.047168 | 0.047168 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.73 Other | | 0.02024 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569184 ave 569184 max 569184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569184 Ave neighs/atom = 142.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.2030826481, Press = 1.0198292443091 Setting up Verlet run ... Unit style : metal Current step : 928000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 928000 -8964.8766 -8964.8766 -9105.6972 -9105.6972 272.427 272.427 91919.412 91919.412 852.96806 852.96806 929000 -8967.0366 -8967.0366 -9107.8285 -9107.8285 272.37161 272.37161 91902.517 91902.517 2417.3855 2417.3855 Loop time of 22.022 on 1 procs for 1000 steps with 4000 atoms Performance: 3.923 ns/day, 6.117 hours/ns, 45.409 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.794 | 21.794 | 21.794 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04684 | 0.04684 | 0.04684 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16063 | 0.16063 | 0.16063 | 0.0 | 0.73 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569080 ave 569080 max 569080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569080 Ave neighs/atom = 142.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203641618625, Press = 0.982603281206138 Setting up Verlet run ... Unit style : metal Current step : 929000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 929000 -8967.0366 -8967.0366 -9107.8285 -9107.8285 272.37161 272.37161 91902.517 91902.517 2417.3855 2417.3855 930000 -8970.7437 -8970.7437 -9110.1634 -9110.1634 269.71677 269.71677 91877.339 91877.339 1579.0291 1579.0291 Loop time of 22.2093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.890 ns/day, 6.169 hours/ns, 45.026 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.981 | 21.981 | 21.981 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046619 | 0.046619 | 0.046619 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.73 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569132 ave 569132 max 569132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569132 Ave neighs/atom = 142.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203256764264, Press = 0.987848373498371 Setting up Verlet run ... Unit style : metal Current step : 930000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 930000 -8970.7437 -8970.7437 -9110.1634 -9110.1634 269.71677 269.71677 91877.339 91877.339 1579.0291 1579.0291 931000 -8966.7218 -8966.7218 -9108.6955 -9108.6955 274.65778 274.65778 91914.123 91914.123 588.25007 588.25007 Loop time of 22.1052 on 1 procs for 1000 steps with 4000 atoms Performance: 3.909 ns/day, 6.140 hours/ns, 45.238 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.877 | 21.877 | 21.877 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046602 | 0.046602 | 0.046602 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16089 | 0.16089 | 0.16089 | 0.0 | 0.73 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569340 ave 569340 max 569340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569340 Ave neighs/atom = 142.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20110476149, Press = 0.993786728889674 Setting up Verlet run ... Unit style : metal Current step : 931000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 931000 -8966.7218 -8966.7218 -9108.6955 -9108.6955 274.65778 274.65778 91914.123 91914.123 588.25007 588.25007 932000 -8968.8138 -8968.8138 -9110.0104 -9110.0104 273.15445 273.15445 91931.543 91931.543 2103.1575 2103.1575 Loop time of 22.1743 on 1 procs for 1000 steps with 4000 atoms Performance: 3.896 ns/day, 6.160 hours/ns, 45.097 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.946 | 21.946 | 21.946 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046806 | 0.046806 | 0.046806 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.73 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569110 ave 569110 max 569110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569110 Ave neighs/atom = 142.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201282588004, Press = 1.00890688619464 Setting up Verlet run ... Unit style : metal Current step : 932000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 932000 -8968.8138 -8968.8138 -9110.0104 -9110.0104 273.15445 273.15445 91931.543 91931.543 2103.1575 2103.1575 933000 -8966.3574 -8966.3574 -9109.7246 -9109.7246 277.3535 277.3535 91893.158 91893.158 3774.001 3774.001 Loop time of 22.1481 on 1 procs for 1000 steps with 4000 atoms Performance: 3.901 ns/day, 6.152 hours/ns, 45.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.905 | 21.905 | 21.905 | 0.0 | 98.90 Neigh | 0.015824 | 0.015824 | 0.015824 | 0.0 | 0.07 Comm | 0.047227 | 0.047227 | 0.047227 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16029 | 0.16029 | 0.16029 | 0.0 | 0.72 Other | | 0.02014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568370 ave 568370 max 568370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568370 Ave neighs/atom = 142.093 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.200039878574, Press = 1.00627182650855 Setting up Verlet run ... Unit style : metal Current step : 933000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 933000 -8966.3574 -8966.3574 -9109.7246 -9109.7246 277.3535 277.3535 91893.158 91893.158 3774.001 3774.001 934000 -8965.2387 -8965.2387 -9107.8545 -9107.8545 275.89988 275.89988 91924.755 91924.755 -1238.6561 -1238.6561 Loop time of 22.1327 on 1 procs for 1000 steps with 4000 atoms Performance: 3.904 ns/day, 6.148 hours/ns, 45.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.904 | 21.904 | 21.904 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046729 | 0.046729 | 0.046729 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16158 | 0.16158 | 0.16158 | 0.0 | 0.73 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569390 ave 569390 max 569390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569390 Ave neighs/atom = 142.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198988313691, Press = 0.949364974094624 Setting up Verlet run ... Unit style : metal Current step : 934000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 934000 -8965.2387 -8965.2387 -9107.8545 -9107.8545 275.89988 275.89988 91924.755 91924.755 -1238.6561 -1238.6561 935000 -8965.0156 -8965.0156 -9108.0431 -9108.0431 276.69645 276.69645 91898.324 91898.324 -318.3941 -318.3941 Loop time of 22.1279 on 1 procs for 1000 steps with 4000 atoms Performance: 3.905 ns/day, 6.147 hours/ns, 45.192 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.895 | 21.895 | 21.895 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046618 | 0.046618 | 0.046618 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16548 | 0.16548 | 0.16548 | 0.0 | 0.75 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568916 ave 568916 max 568916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568916 Ave neighs/atom = 142.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19914336358, Press = 0.998997531123167 Setting up Verlet run ... Unit style : metal Current step : 935000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 935000 -8965.0156 -8965.0156 -9108.0431 -9108.0431 276.69645 276.69645 91898.324 91898.324 -318.3941 -318.3941 936000 -8973.8182 -8973.8182 -9112.0539 -9112.0539 267.4263 267.4263 91934.069 91934.069 871.11662 871.11662 Loop time of 22.2644 on 1 procs for 1000 steps with 4000 atoms Performance: 3.881 ns/day, 6.185 hours/ns, 44.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.036 | 22.036 | 22.036 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046889 | 0.046889 | 0.046889 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.72 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569200 ave 569200 max 569200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569200 Ave neighs/atom = 142.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198279134715, Press = 0.989604252854895 Setting up Verlet run ... Unit style : metal Current step : 936000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 936000 -8973.8182 -8973.8182 -9112.0539 -9112.0539 267.4263 267.4263 91934.069 91934.069 871.11662 871.11662 937000 -8967.9744 -8967.9744 -9109.2949 -9109.2949 273.39406 273.39406 91927.012 91927.012 3098.286 3098.286 Loop time of 22.4492 on 1 procs for 1000 steps with 4000 atoms Performance: 3.849 ns/day, 6.236 hours/ns, 44.545 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.219 | 22.219 | 22.219 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047441 | 0.047441 | 0.047441 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16221 | 0.16221 | 0.16221 | 0.0 | 0.72 Other | | 0.02051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569286 ave 569286 max 569286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569286 Ave neighs/atom = 142.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198301975662, Press = 1.00418195051739 Setting up Verlet run ... Unit style : metal Current step : 937000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 937000 -8967.9744 -8967.9744 -9109.2949 -9109.2949 273.39406 273.39406 91927.012 91927.012 3098.286 3098.286 938000 -8966.1199 -8966.1199 -9112.1683 -9112.1683 282.54059 282.54059 91933.856 91933.856 419.48102 419.48102 Loop time of 22.2473 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.180 hours/ns, 44.949 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.016 | 22.016 | 22.016 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046881 | 0.046881 | 0.046881 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16376 | 0.16376 | 0.16376 | 0.0 | 0.74 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569106 ave 569106 max 569106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569106 Ave neighs/atom = 142.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198423975295, Press = 0.992535245047146 Setting up Verlet run ... Unit style : metal Current step : 938000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 938000 -8966.1199 -8966.1199 -9112.1683 -9112.1683 282.54059 282.54059 91933.856 91933.856 419.48102 419.48102 939000 -8966.0726 -8966.0726 -9107.5424 -9107.5424 273.68294 273.68294 91777.577 91777.577 5718.2674 5718.2674 Loop time of 22.3264 on 1 procs for 1000 steps with 4000 atoms Performance: 3.870 ns/day, 6.202 hours/ns, 44.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.097 | 22.097 | 22.097 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046949 | 0.046949 | 0.046949 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16191 | 0.16191 | 0.16191 | 0.0 | 0.73 Other | | 0.02047 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569070 ave 569070 max 569070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569070 Ave neighs/atom = 142.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200149886958, Press = 1.01008348314946 Setting up Verlet run ... Unit style : metal Current step : 939000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 939000 -8966.0726 -8966.0726 -9107.5424 -9107.5424 273.68294 273.68294 91777.577 91777.577 5718.2674 5718.2674 940000 -8968.9462 -8968.9462 -9111.3015 -9111.3015 275.39596 275.39596 91894.218 91894.218 1557.8385 1557.8385 Loop time of 21.9957 on 1 procs for 1000 steps with 4000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.769 | 21.769 | 21.769 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046483 | 0.046483 | 0.046483 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16017 | 0.16017 | 0.16017 | 0.0 | 0.73 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570034 ave 570034 max 570034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570034 Ave neighs/atom = 142.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200567224488, Press = 1.03070483189477 Setting up Verlet run ... Unit style : metal Current step : 940000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 940000 -8968.9462 -8968.9462 -9111.3015 -9111.3015 275.39596 275.39596 91894.218 91894.218 1557.8385 1557.8385 941000 -8965.0351 -8965.0351 -9109.6765 -9109.6765 279.81864 279.81864 91964.861 91964.861 107.52715 107.52715 Loop time of 22.1612 on 1 procs for 1000 steps with 4000 atoms Performance: 3.899 ns/day, 6.156 hours/ns, 45.124 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.933 | 21.933 | 21.933 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046897 | 0.046897 | 0.046897 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16066 | 0.16066 | 0.16066 | 0.0 | 0.72 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568978 ave 568978 max 568978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568978 Ave neighs/atom = 142.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201448023102, Press = 0.9898066241228 Setting up Verlet run ... Unit style : metal Current step : 941000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 941000 -8965.0351 -8965.0351 -9109.6765 -9109.6765 279.81864 279.81864 91964.861 91964.861 107.52715 107.52715 942000 -8969.1353 -8969.1353 -9110.3565 -9110.3565 273.20213 273.20213 91941.604 91941.604 1122.6975 1122.6975 Loop time of 22.3281 on 1 procs for 1000 steps with 4000 atoms Performance: 3.870 ns/day, 6.202 hours/ns, 44.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.099 | 22.099 | 22.099 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047078 | 0.047078 | 0.047078 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16183 | 0.16183 | 0.16183 | 0.0 | 0.72 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568734 ave 568734 max 568734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568734 Ave neighs/atom = 142.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.2009787692, Press = 0.983763924198014 Setting up Verlet run ... Unit style : metal Current step : 942000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 942000 -8969.1353 -8969.1353 -9110.3565 -9110.3565 273.20213 273.20213 91941.604 91941.604 1122.6975 1122.6975 943000 -8970.6707 -8970.6707 -9110.7287 -9110.7287 270.95175 270.95175 91921.693 91921.693 323.46323 323.46323 Loop time of 22.1799 on 1 procs for 1000 steps with 4000 atoms Performance: 3.895 ns/day, 6.161 hours/ns, 45.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.932 | 21.932 | 21.932 | 0.0 | 98.88 Neigh | 0.017616 | 0.017616 | 0.017616 | 0.0 | 0.08 Comm | 0.046872 | 0.046872 | 0.046872 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16216 | 0.16216 | 0.16216 | 0.0 | 0.73 Other | | 0.02082 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568932 ave 568932 max 568932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568932 Ave neighs/atom = 142.233 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.200122741169, Press = 0.988355500668761 Setting up Verlet run ... Unit style : metal Current step : 943000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 943000 -8970.6707 -8970.6707 -9110.7287 -9110.7287 270.95175 270.95175 91921.693 91921.693 323.46323 323.46323 944000 -8968.1831 -8968.1831 -9107.6368 -9107.6368 269.78264 269.78264 91911.212 91911.212 4472.6095 4472.6095 Loop time of 22.234 on 1 procs for 1000 steps with 4000 atoms Performance: 3.886 ns/day, 6.176 hours/ns, 44.976 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.006 | 22.006 | 22.006 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046935 | 0.046935 | 0.046935 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16088 | 0.16088 | 0.16088 | 0.0 | 0.72 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568972 ave 568972 max 568972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568972 Ave neighs/atom = 142.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198348746494, Press = 0.996881225136022 Setting up Verlet run ... Unit style : metal Current step : 944000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 944000 -8968.1831 -8968.1831 -9107.6368 -9107.6368 269.78264 269.78264 91911.212 91911.212 4472.6095 4472.6095 945000 -8972.1617 -8972.1617 -9112.3139 -9112.3139 271.13393 271.13393 91937.404 91937.404 353.36068 353.36068 Loop time of 22.2448 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.999 | 21.999 | 21.999 | 0.0 | 98.89 Neigh | 0.018721 | 0.018721 | 0.018721 | 0.0 | 0.08 Comm | 0.046692 | 0.046692 | 0.046692 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16052 | 0.16052 | 0.16052 | 0.0 | 0.72 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569498 ave 569498 max 569498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569498 Ave neighs/atom = 142.375 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.197800875525, Press = 0.986228354979537 Setting up Verlet run ... Unit style : metal Current step : 945000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 945000 -8972.1617 -8972.1617 -9112.3139 -9112.3139 271.13393 271.13393 91937.404 91937.404 353.36068 353.36068 946000 -8969.8918 -8969.8918 -9110.5148 -9110.5148 272.04479 272.04479 91964.685 91964.685 -422.42121 -422.42121 Loop time of 22.4246 on 1 procs for 1000 steps with 4000 atoms Performance: 3.853 ns/day, 6.229 hours/ns, 44.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.195 | 22.195 | 22.195 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046782 | 0.046782 | 0.046782 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16262 | 0.16262 | 0.16262 | 0.0 | 0.73 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569332 ave 569332 max 569332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569332 Ave neighs/atom = 142.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198734122251, Press = 0.973335953930145 Setting up Verlet run ... Unit style : metal Current step : 946000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 946000 -8969.8918 -8969.8918 -9110.5148 -9110.5148 272.04479 272.04479 91964.685 91964.685 -422.42121 -422.42121 947000 -8966.6742 -8966.6742 -9109.0661 -9109.0661 275.46663 275.46663 91984.69 91984.69 -1329.9611 -1329.9611 Loop time of 22.2818 on 1 procs for 1000 steps with 4000 atoms Performance: 3.878 ns/day, 6.189 hours/ns, 44.880 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.054 | 22.054 | 22.054 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04683 | 0.04683 | 0.04683 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16084 | 0.16084 | 0.16084 | 0.0 | 0.72 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568696 ave 568696 max 568696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568696 Ave neighs/atom = 142.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20047468871, Press = 0.966596857417846 Setting up Verlet run ... Unit style : metal Current step : 947000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 947000 -8966.6742 -8966.6742 -9109.0661 -9109.0661 275.46663 275.46663 91984.69 91984.69 -1329.9611 -1329.9611 948000 -8967.9408 -8967.9408 -9108.757 -9108.757 272.41847 272.41847 91980.477 91980.477 1513.0134 1513.0134 Loop time of 22.2596 on 1 procs for 1000 steps with 4000 atoms Performance: 3.881 ns/day, 6.183 hours/ns, 44.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.031 | 22.031 | 22.031 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046715 | 0.046715 | 0.046715 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16158 | 0.16158 | 0.16158 | 0.0 | 0.73 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568750 ave 568750 max 568750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568750 Ave neighs/atom = 142.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20083530524, Press = 0.958179345975031 Setting up Verlet run ... Unit style : metal Current step : 948000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 948000 -8967.9408 -8967.9408 -9108.757 -9108.757 272.41847 272.41847 91980.477 91980.477 1513.0134 1513.0134 949000 -8974.6753 -8974.6753 -9115.5519 -9115.5519 272.53538 272.53538 91900.71 91900.71 2772.5247 2772.5247 Loop time of 22.1419 on 1 procs for 1000 steps with 4000 atoms Performance: 3.902 ns/day, 6.151 hours/ns, 45.163 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.915 | 21.915 | 21.915 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046569 | 0.046569 | 0.046569 | 0.0 | 0.21 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.1602 | 0.1602 | 0.1602 | 0.0 | 0.72 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568780 ave 568780 max 568780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568780 Ave neighs/atom = 142.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19964682344, Press = 0.952151466662434 Setting up Verlet run ... Unit style : metal Current step : 949000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 949000 -8974.6753 -8974.6753 -9115.5519 -9115.5519 272.53538 272.53538 91900.71 91900.71 2772.5247 2772.5247 950000 -8969.4341 -8969.4341 -9109.9771 -9109.9771 271.89011 271.89011 91978.087 91978.087 1034.1663 1034.1663 Loop time of 22.0331 on 1 procs for 1000 steps with 4000 atoms Performance: 3.921 ns/day, 6.120 hours/ns, 45.386 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.806 | 21.806 | 21.806 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046601 | 0.046601 | 0.046601 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16036 | 0.16036 | 0.16036 | 0.0 | 0.73 Other | | 0.02022 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569220 ave 569220 max 569220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569220 Ave neighs/atom = 142.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198745104507, Press = 0.957517647710815 Setting up Verlet run ... Unit style : metal Current step : 950000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 950000 -8969.4341 -8969.4341 -9109.9771 -9109.9771 271.89011 271.89011 91978.087 91978.087 1034.1663 1034.1663 951000 -8968.6649 -8968.6649 -9111.3253 -9111.3253 275.98616 275.98616 92010.618 92010.618 -3007.3361 -3007.3361 Loop time of 22.2608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.881 ns/day, 6.184 hours/ns, 44.922 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.033 | 22.033 | 22.033 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046633 | 0.046633 | 0.046633 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16102 | 0.16102 | 0.16102 | 0.0 | 0.72 Other | | 0.02024 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568920 ave 568920 max 568920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568920 Ave neighs/atom = 142.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19788721588, Press = 0.964728815886832 Setting up Verlet run ... Unit style : metal Current step : 951000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 951000 -8968.6649 -8968.6649 -9111.3253 -9111.3253 275.98616 275.98616 92010.618 92010.618 -3007.3361 -3007.3361 952000 -8974.9462 -8974.9462 -9113.6606 -9113.6606 268.35245 268.35245 91963.304 91963.304 -2111.7474 -2111.7474 Loop time of 22.2743 on 1 procs for 1000 steps with 4000 atoms Performance: 3.879 ns/day, 6.187 hours/ns, 44.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.046 | 22.046 | 22.046 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047186 | 0.047186 | 0.047186 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16105 | 0.16105 | 0.16105 | 0.0 | 0.72 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568444 ave 568444 max 568444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568444 Ave neighs/atom = 142.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196580719715, Press = 0.97627040749631 Setting up Verlet run ... Unit style : metal Current step : 952000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 952000 -8974.9462 -8974.9462 -9113.6606 -9113.6606 268.35245 268.35245 91963.304 91963.304 -2111.7474 -2111.7474 953000 -8969.1251 -8969.1251 -9110.9323 -9110.9323 274.33574 274.33574 92028.77 92028.77 630.90705 630.90705 Loop time of 22.3079 on 1 procs for 1000 steps with 4000 atoms Performance: 3.873 ns/day, 6.197 hours/ns, 44.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.079 | 22.079 | 22.079 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046833 | 0.046833 | 0.046833 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.72 Other | | 0.02037 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568974 ave 568974 max 568974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568974 Ave neighs/atom = 142.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195896718673, Press = 0.932062860674992 Setting up Verlet run ... Unit style : metal Current step : 953000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 953000 -8969.1251 -8969.1251 -9110.9323 -9110.9323 274.33574 274.33574 92028.77 92028.77 630.90705 630.90705 954000 -8973.2889 -8973.2889 -9113.0142 -9113.0142 270.308 270.308 91983.297 91983.297 -3098.2013 -3098.2013 Loop time of 22.385 on 1 procs for 1000 steps with 4000 atoms Performance: 3.860 ns/day, 6.218 hours/ns, 44.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.156 | 22.156 | 22.156 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046896 | 0.046896 | 0.046896 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16203 | 0.16203 | 0.16203 | 0.0 | 0.72 Other | | 0.02051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568136 ave 568136 max 568136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568136 Ave neighs/atom = 142.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193813038298, Press = 1.00927115742567 Setting up Verlet run ... Unit style : metal Current step : 954000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 954000 -8973.2889 -8973.2889 -9113.0142 -9113.0142 270.308 270.308 91983.297 91983.297 -3098.2013 -3098.2013 955000 -8968.087 -8968.087 -9109.3812 -9109.3812 273.34323 273.34323 91987.58 91987.58 -626.55835 -626.55835 Loop time of 22.47 on 1 procs for 1000 steps with 4000 atoms Performance: 3.845 ns/day, 6.242 hours/ns, 44.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.24 | 22.24 | 22.24 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047144 | 0.047144 | 0.047144 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.72 Other | | 0.0204 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568698 ave 568698 max 568698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568698 Ave neighs/atom = 142.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192034909914, Press = 0.989120888099404 Setting up Verlet run ... Unit style : metal Current step : 955000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 955000 -8968.087 -8968.087 -9109.3812 -9109.3812 273.34323 273.34323 91987.58 91987.58 -626.55835 -626.55835 956000 -8975.7055 -8975.7055 -9115.9598 -9115.9598 271.33145 271.33145 92004.739 92004.739 1458.5889 1458.5889 Loop time of 22.075 on 1 procs for 1000 steps with 4000 atoms Performance: 3.914 ns/day, 6.132 hours/ns, 45.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.847 | 21.847 | 21.847 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046842 | 0.046842 | 0.046842 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16099 | 0.16099 | 0.16099 | 0.0 | 0.73 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568704 ave 568704 max 568704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568704 Ave neighs/atom = 142.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19135365951, Press = 0.9756223141902 Setting up Verlet run ... Unit style : metal Current step : 956000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 956000 -8975.7055 -8975.7055 -9115.9598 -9115.9598 271.33145 271.33145 92004.739 92004.739 1458.5889 1458.5889 957000 -8967.4388 -8967.4388 -9109.3652 -9109.3652 274.56617 274.56617 91935.597 91935.597 2100.0195 2100.0195 Loop time of 22.1529 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.154 hours/ns, 45.141 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.926 | 21.926 | 21.926 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047027 | 0.047027 | 0.047027 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16009 | 0.16009 | 0.16009 | 0.0 | 0.72 Other | | 0.02018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568312 ave 568312 max 568312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568312 Ave neighs/atom = 142.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189608687488, Press = 0.977835722169451 Setting up Verlet run ... Unit style : metal Current step : 957000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 957000 -8967.4388 -8967.4388 -9109.3652 -9109.3652 274.56617 274.56617 91935.597 91935.597 2100.0195 2100.0195 958000 -8973.9575 -8973.9575 -9115.0343 -9115.0343 272.92277 272.92277 91996.465 91996.465 -3010.5913 -3010.5913 Loop time of 22.2258 on 1 procs for 1000 steps with 4000 atoms Performance: 3.887 ns/day, 6.174 hours/ns, 44.993 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.994 | 21.994 | 21.994 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049392 | 0.049392 | 0.049392 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.73 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568746 ave 568746 max 568746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568746 Ave neighs/atom = 142.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188500482633, Press = 0.961628669436024 Setting up Verlet run ... Unit style : metal Current step : 958000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 958000 -8973.9575 -8973.9575 -9115.0343 -9115.0343 272.92277 272.92277 91996.465 91996.465 -3010.5913 -3010.5913 959000 -8968.4913 -8968.4913 -9110.0987 -9110.0987 273.94906 273.94906 91942.159 91942.159 447.59982 447.59982 Loop time of 22.2443 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.955 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.015 | 22.015 | 22.015 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046852 | 0.046852 | 0.046852 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.162 | 0.162 | 0.162 | 0.0 | 0.73 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568218 ave 568218 max 568218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568218 Ave neighs/atom = 142.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187477849373, Press = 0.954082103573159 Setting up Verlet run ... Unit style : metal Current step : 959000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 959000 -8968.4913 -8968.4913 -9110.0987 -9110.0987 273.94906 273.94906 91942.159 91942.159 447.59982 447.59982 960000 -8971.663 -8971.663 -9112.5252 -9112.5252 272.50748 272.50748 91965.987 91965.987 -2885.6165 -2885.6165 Loop time of 22.2241 on 1 procs for 1000 steps with 4000 atoms Performance: 3.888 ns/day, 6.173 hours/ns, 44.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.998 | 21.998 | 21.998 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046746 | 0.046746 | 0.046746 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15958 | 0.15958 | 0.15958 | 0.0 | 0.72 Other | | 0.0202 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568808 ave 568808 max 568808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568808 Ave neighs/atom = 142.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185609252326, Press = 0.952279787902522 Setting up Verlet run ... Unit style : metal Current step : 960000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 960000 -8971.663 -8971.663 -9112.5252 -9112.5252 272.50748 272.50748 91965.987 91965.987 -2885.6165 -2885.6165 961000 -8970.6522 -8970.6522 -9111.1664 -9111.1664 271.83428 271.83428 91993.707 91993.707 -1881.9905 -1881.9905 Loop time of 22.1972 on 1 procs for 1000 steps with 4000 atoms Performance: 3.892 ns/day, 6.166 hours/ns, 45.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.969 | 21.969 | 21.969 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046824 | 0.046824 | 0.046824 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.73 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568788 ave 568788 max 568788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568788 Ave neighs/atom = 142.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185976302708, Press = 0.948889488024334 Setting up Verlet run ... Unit style : metal Current step : 961000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 961000 -8970.6522 -8970.6522 -9111.1664 -9111.1664 271.83428 271.83428 91993.707 91993.707 -1881.9905 -1881.9905 962000 -8966.2766 -8966.2766 -9106.9745 -9106.9745 272.18964 272.18964 91997.652 91997.652 -2259.8684 -2259.8684 Loop time of 22.3625 on 1 procs for 1000 steps with 4000 atoms Performance: 3.864 ns/day, 6.212 hours/ns, 44.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.134 | 22.134 | 22.134 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046887 | 0.046887 | 0.046887 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.72 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568664 ave 568664 max 568664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568664 Ave neighs/atom = 142.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185750745852, Press = 0.974366385540165 Setting up Verlet run ... Unit style : metal Current step : 962000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 962000 -8966.2766 -8966.2766 -9106.9745 -9106.9745 272.18964 272.18964 91997.652 91997.652 -2259.8684 -2259.8684 963000 -8970.7757 -8970.7757 -9111.1662 -9111.1662 271.595 271.595 91922.631 91922.631 2283.4768 2283.4768 Loop time of 22.0579 on 1 procs for 1000 steps with 4000 atoms Performance: 3.917 ns/day, 6.127 hours/ns, 45.335 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.83 | 21.83 | 21.83 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047247 | 0.047247 | 0.047247 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16004 | 0.16004 | 0.16004 | 0.0 | 0.73 Other | | 0.02067 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568482 ave 568482 max 568482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568482 Ave neighs/atom = 142.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187450400979, Press = 0.980389457938403 Setting up Verlet run ... Unit style : metal Current step : 963000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 963000 -8970.7757 -8970.7757 -9111.1662 -9111.1662 271.595 271.595 91922.631 91922.631 2283.4768 2283.4768 964000 -8965.1076 -8965.1076 -9106.4304 -9106.4304 273.39853 273.39853 91977.008 91977.008 194.56043 194.56043 Loop time of 22.1908 on 1 procs for 1000 steps with 4000 atoms Performance: 3.894 ns/day, 6.164 hours/ns, 45.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.962 | 21.962 | 21.962 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047086 | 0.047086 | 0.047086 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16156 | 0.16156 | 0.16156 | 0.0 | 0.73 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569260 ave 569260 max 569260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569260 Ave neighs/atom = 142.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188064098352, Press = 0.944142496917433 Setting up Verlet run ... Unit style : metal Current step : 964000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 964000 -8965.1076 -8965.1076 -9106.4304 -9106.4304 273.39853 273.39853 91977.008 91977.008 194.56043 194.56043 965000 -8970.7037 -8970.7037 -9110.2675 -9110.2675 269.99573 269.99573 91947.41 91947.41 3195.825 3195.825 Loop time of 22.3709 on 1 procs for 1000 steps with 4000 atoms Performance: 3.862 ns/day, 6.214 hours/ns, 44.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.142 | 22.142 | 22.142 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046976 | 0.046976 | 0.046976 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.72 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568816 ave 568816 max 568816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568816 Ave neighs/atom = 142.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18919328216, Press = 0.961513864167281 Setting up Verlet run ... Unit style : metal Current step : 965000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 965000 -8970.7037 -8970.7037 -9110.2675 -9110.2675 269.99573 269.99573 91947.41 91947.41 3195.825 3195.825 966000 -8967.4478 -8967.4478 -9110.2777 -9110.2777 276.31421 276.31421 91918.171 91918.171 1273.0842 1273.0842 Loop time of 22.1872 on 1 procs for 1000 steps with 4000 atoms Performance: 3.894 ns/day, 6.163 hours/ns, 45.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.955 | 21.955 | 21.955 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049279 | 0.049279 | 0.049279 | 0.0 | 0.22 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.16208 | 0.16208 | 0.16208 | 0.0 | 0.73 Other | | 0.02058 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568882 ave 568882 max 568882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568882 Ave neighs/atom = 142.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190468934854, Press = 0.981559841004837 Setting up Verlet run ... Unit style : metal Current step : 966000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 966000 -8967.4478 -8967.4478 -9110.2777 -9110.2777 276.31421 276.31421 91918.171 91918.171 1273.0842 1273.0842 967000 -8972.7354 -8972.7354 -9111.8053 -9111.8053 269.0401 269.0401 91935.721 91935.721 -3459.2653 -3459.2653 Loop time of 22.3209 on 1 procs for 1000 steps with 4000 atoms Performance: 3.871 ns/day, 6.200 hours/ns, 44.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.074 | 22.074 | 22.074 | 0.0 | 98.89 Neigh | 0.017565 | 0.017565 | 0.017565 | 0.0 | 0.08 Comm | 0.04705 | 0.04705 | 0.04705 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.72 Other | | 0.02026 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569242 ave 569242 max 569242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569242 Ave neighs/atom = 142.31 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.190325495214, Press = 0.962235788476715 Setting up Verlet run ... Unit style : metal Current step : 967000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 967000 -8972.7354 -8972.7354 -9111.8053 -9111.8053 269.0401 269.0401 91935.721 91935.721 -3459.2653 -3459.2653 968000 -8968.4561 -8968.4561 -9111.2983 -9111.2983 276.33797 276.33797 91913.45 91913.45 2223.9598 2223.9598 Loop time of 22.0749 on 1 procs for 1000 steps with 4000 atoms Performance: 3.914 ns/day, 6.132 hours/ns, 45.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.847 | 21.847 | 21.847 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04685 | 0.04685 | 0.04685 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16072 | 0.16072 | 0.16072 | 0.0 | 0.73 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568956 ave 568956 max 568956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568956 Ave neighs/atom = 142.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188670856443, Press = 0.986956392422469 Setting up Verlet run ... Unit style : metal Current step : 968000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 968000 -8968.4561 -8968.4561 -9111.2983 -9111.2983 276.33797 276.33797 91913.45 91913.45 2223.9598 2223.9598 969000 -8971.842 -8971.842 -9109.4652 -9109.4652 266.24138 266.24138 92005.564 92005.564 -365.14659 -365.14659 Loop time of 22.1699 on 1 procs for 1000 steps with 4000 atoms Performance: 3.897 ns/day, 6.158 hours/ns, 45.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.941 | 21.941 | 21.941 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047203 | 0.047203 | 0.047203 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16166 | 0.16166 | 0.16166 | 0.0 | 0.73 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569002 ave 569002 max 569002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569002 Ave neighs/atom = 142.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188761617203, Press = 0.972705934388403 Setting up Verlet run ... Unit style : metal Current step : 969000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 969000 -8971.842 -8971.842 -9109.4652 -9109.4652 266.24138 266.24138 92005.564 92005.564 -365.14659 -365.14659 970000 -8964.5486 -8964.5486 -9108.2197 -9108.2197 277.94145 277.94145 91913.162 91913.162 165.56286 165.56286 Loop time of 22.3824 on 1 procs for 1000 steps with 4000 atoms Performance: 3.860 ns/day, 6.217 hours/ns, 44.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.154 | 22.154 | 22.154 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046757 | 0.046757 | 0.046757 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16128 | 0.16128 | 0.16128 | 0.0 | 0.72 Other | | 0.02037 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568540 ave 568540 max 568540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568540 Ave neighs/atom = 142.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189004620687, Press = 0.953133638558748 Setting up Verlet run ... Unit style : metal Current step : 970000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 970000 -8964.5486 -8964.5486 -9108.2197 -9108.2197 277.94145 277.94145 91913.162 91913.162 165.56286 165.56286 971000 -8970.3226 -8970.3226 -9110.2792 -9110.2792 270.75546 270.75546 91932.935 91932.935 381.02496 381.02496 Loop time of 22.0773 on 1 procs for 1000 steps with 4000 atoms Performance: 3.914 ns/day, 6.133 hours/ns, 45.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.85 | 21.85 | 21.85 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046957 | 0.046957 | 0.046957 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16007 | 0.16007 | 0.16007 | 0.0 | 0.73 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569058 ave 569058 max 569058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569058 Ave neighs/atom = 142.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190467136103, Press = 0.946723224099465 Setting up Verlet run ... Unit style : metal Current step : 971000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 971000 -8970.3226 -8970.3226 -9110.2792 -9110.2792 270.75546 270.75546 91932.935 91932.935 381.02496 381.02496 972000 -8966.391 -8966.391 -9110.0665 -9110.0665 277.94998 277.94998 91908.36 91908.36 537.18049 537.18049 Loop time of 22.3137 on 1 procs for 1000 steps with 4000 atoms Performance: 3.872 ns/day, 6.198 hours/ns, 44.815 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.085 | 22.085 | 22.085 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04683 | 0.04683 | 0.04683 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16133 | 0.16133 | 0.16133 | 0.0 | 0.72 Other | | 0.02022 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569128 ave 569128 max 569128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569128 Ave neighs/atom = 142.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19063621058, Press = 0.976771571526812 Setting up Verlet run ... Unit style : metal Current step : 972000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 972000 -8966.391 -8966.391 -9110.0665 -9110.0665 277.94998 277.94998 91908.36 91908.36 537.18049 537.18049 973000 -8973.0858 -8973.0858 -9112.8634 -9112.8634 270.40926 270.40926 91936.695 91936.695 307.61866 307.61866 Loop time of 22.3348 on 1 procs for 1000 steps with 4000 atoms Performance: 3.868 ns/day, 6.204 hours/ns, 44.773 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.106 | 22.106 | 22.106 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046923 | 0.046923 | 0.046923 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.72 Other | | 0.02074 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569252 ave 569252 max 569252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569252 Ave neighs/atom = 142.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190620546156, Press = 0.952188544236889 Setting up Verlet run ... Unit style : metal Current step : 973000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 973000 -8973.0858 -8973.0858 -9112.8634 -9112.8634 270.40926 270.40926 91936.695 91936.695 307.61866 307.61866 974000 -8968.3833 -8968.3833 -9110.6991 -9110.6991 275.31945 275.31945 91966.155 91966.155 -1708.1552 -1708.1552 Loop time of 22.1563 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.155 hours/ns, 45.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.928 | 21.928 | 21.928 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047034 | 0.047034 | 0.047034 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.73 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568898 ave 568898 max 568898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568898 Ave neighs/atom = 142.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192207215847, Press = 0.967494242701837 Setting up Verlet run ... Unit style : metal Current step : 974000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 974000 -8968.3833 -8968.3833 -9110.6991 -9110.6991 275.31945 275.31945 91966.155 91966.155 -1708.1552 -1708.1552 975000 -8967.8005 -8967.8005 -9112.0187 -9112.0187 279.00003 279.00003 91972.039 91972.039 96.375038 96.375038 Loop time of 22.2673 on 1 procs for 1000 steps with 4000 atoms Performance: 3.880 ns/day, 6.185 hours/ns, 44.909 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.039 | 22.039 | 22.039 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046908 | 0.046908 | 0.046908 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.72 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568758 ave 568758 max 568758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568758 Ave neighs/atom = 142.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19183940599, Press = 0.96019177974118 Setting up Verlet run ... Unit style : metal Current step : 975000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 975000 -8967.8005 -8967.8005 -9112.0187 -9112.0187 279.00003 279.00003 91972.039 91972.039 96.375038 96.375038 976000 -8972.2147 -8972.2147 -9110.4184 -9110.4184 267.36448 267.36448 91859.529 91859.529 3870.9887 3870.9887 Loop time of 22.2513 on 1 procs for 1000 steps with 4000 atoms Performance: 3.883 ns/day, 6.181 hours/ns, 44.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.022 | 22.022 | 22.022 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047267 | 0.047267 | 0.047267 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16105 | 0.16105 | 0.16105 | 0.0 | 0.72 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568706 ave 568706 max 568706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568706 Ave neighs/atom = 142.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193096091582, Press = 0.965305972447321 Setting up Verlet run ... Unit style : metal Current step : 976000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 976000 -8972.2147 -8972.2147 -9110.4184 -9110.4184 267.36448 267.36448 91859.529 91859.529 3870.9887 3870.9887 977000 -8967.0296 -8967.0296 -9109.5708 -9109.5708 275.75548 275.75548 91902.604 91902.604 342.69161 342.69161 Loop time of 22.275 on 1 procs for 1000 steps with 4000 atoms Performance: 3.879 ns/day, 6.188 hours/ns, 44.893 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.046 | 22.046 | 22.046 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046884 | 0.046884 | 0.046884 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.72 Other | | 0.02051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569530 ave 569530 max 569530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569530 Ave neighs/atom = 142.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194116990811, Press = 0.95809224423566 Setting up Verlet run ... Unit style : metal Current step : 977000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 977000 -8967.0296 -8967.0296 -9109.5708 -9109.5708 275.75548 275.75548 91902.604 91902.604 342.69161 342.69161 978000 -8973.7312 -8973.7312 -9114.6227 -9114.6227 272.56413 272.56413 91921.072 91921.072 1094.0486 1094.0486 Loop time of 22.2457 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.953 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.017 | 22.017 | 22.017 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046928 | 0.046928 | 0.046928 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.72 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569114 ave 569114 max 569114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569114 Ave neighs/atom = 142.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194987820611, Press = 0.945058973148506 Setting up Verlet run ... Unit style : metal Current step : 978000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 978000 -8973.7312 -8973.7312 -9114.6227 -9114.6227 272.56413 272.56413 91921.072 91921.072 1094.0486 1094.0486 979000 -8967.8154 -8967.8154 -9108.4868 -9108.4868 272.13833 272.13833 91945.095 91945.095 -1731.0174 -1731.0174 Loop time of 22.2031 on 1 procs for 1000 steps with 4000 atoms Performance: 3.891 ns/day, 6.168 hours/ns, 45.039 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.976 | 21.976 | 21.976 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046674 | 0.046674 | 0.046674 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16048 | 0.16048 | 0.16048 | 0.0 | 0.72 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568828 ave 568828 max 568828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568828 Ave neighs/atom = 142.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196246423973, Press = 0.947303851352246 Setting up Verlet run ... Unit style : metal Current step : 979000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 979000 -8967.8154 -8967.8154 -9108.4868 -9108.4868 272.13833 272.13833 91945.095 91945.095 -1731.0174 -1731.0174 980000 -8971.4336 -8971.4336 -9113.1633 -9113.1633 274.18571 274.18571 91914.188 91914.188 589.14178 589.14178 Loop time of 22.1703 on 1 procs for 1000 steps with 4000 atoms Performance: 3.897 ns/day, 6.158 hours/ns, 45.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.939 | 21.939 | 21.939 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046885 | 0.046885 | 0.046885 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16398 | 0.16398 | 0.16398 | 0.0 | 0.74 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568894 ave 568894 max 568894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568894 Ave neighs/atom = 142.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196984785611, Press = 0.948456376623074 Setting up Verlet run ... Unit style : metal Current step : 980000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 980000 -8971.4336 -8971.4336 -9113.1633 -9113.1633 274.18571 274.18571 91914.188 91914.188 589.14178 589.14178 981000 -8971.5754 -8971.5754 -9112.7687 -9112.7687 273.14797 273.14797 91966.344 91966.344 -1483.56 -1483.56 Loop time of 21.8353 on 1 procs for 1000 steps with 4000 atoms Performance: 3.957 ns/day, 6.065 hours/ns, 45.797 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.609 | 21.609 | 21.609 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046014 | 0.046014 | 0.046014 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15963 | 0.15963 | 0.15963 | 0.0 | 0.73 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568924 ave 568924 max 568924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568924 Ave neighs/atom = 142.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197395313464, Press = 0.9723268294616 Setting up Verlet run ... Unit style : metal Current step : 981000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 981000 -8971.5754 -8971.5754 -9112.7687 -9112.7687 273.14797 273.14797 91966.344 91966.344 -1483.56 -1483.56 982000 -8969.4179 -8969.4179 -9112.3383 -9112.3383 276.48927 276.48927 91954.743 91954.743 -1686.1428 -1686.1428 Loop time of 22.2488 on 1 procs for 1000 steps with 4000 atoms Performance: 3.883 ns/day, 6.180 hours/ns, 44.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.02 | 22.02 | 22.02 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046773 | 0.046773 | 0.046773 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.73 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568792 ave 568792 max 568792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568792 Ave neighs/atom = 142.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198228553754, Press = 0.948549481080154 Setting up Verlet run ... Unit style : metal Current step : 982000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 982000 -8969.4179 -8969.4179 -9112.3383 -9112.3383 276.48927 276.48927 91954.743 91954.743 -1686.1428 -1686.1428 983000 -8968.5626 -8968.5626 -9110.3864 -9110.3864 274.36765 274.36765 91944.491 91944.491 -1521.9719 -1521.9719 Loop time of 22.2958 on 1 procs for 1000 steps with 4000 atoms Performance: 3.875 ns/day, 6.193 hours/ns, 44.852 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.049 | 22.049 | 22.049 | 0.0 | 98.89 Neigh | 0.018419 | 0.018419 | 0.018419 | 0.0 | 0.08 Comm | 0.046811 | 0.046811 | 0.046811 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.72 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569184 ave 569184 max 569184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569184 Ave neighs/atom = 142.296 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.197866899731, Press = 0.951486450128251 Setting up Verlet run ... Unit style : metal Current step : 983000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 983000 -8968.5626 -8968.5626 -9110.3864 -9110.3864 274.36765 274.36765 91944.491 91944.491 -1521.9719 -1521.9719 984000 -8975.27 -8975.27 -9113.8251 -9113.8251 268.04421 268.04421 91969.957 91969.957 -1026.5021 -1026.5021 Loop time of 22.2903 on 1 procs for 1000 steps with 4000 atoms Performance: 3.876 ns/day, 6.192 hours/ns, 44.862 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.03 | 22.03 | 22.03 | 0.0 | 98.83 Neigh | 0.032925 | 0.032925 | 0.032925 | 0.0 | 0.15 Comm | 0.047108 | 0.047108 | 0.047108 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16032 | 0.16032 | 0.16032 | 0.0 | 0.72 Other | | 0.02003 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568520 ave 568520 max 568520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568520 Ave neighs/atom = 142.13 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.197316940304, Press = 0.938064357509846 Setting up Verlet run ... Unit style : metal Current step : 984000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 984000 -8975.27 -8975.27 -9113.8251 -9113.8251 268.04421 268.04421 91969.957 91969.957 -1026.5021 -1026.5021 985000 -8971.0694 -8971.0694 -9111.8747 -9111.8747 272.39732 272.39732 91942.819 91942.819 1423.3041 1423.3041 Loop time of 22.3498 on 1 procs for 1000 steps with 4000 atoms Performance: 3.866 ns/day, 6.208 hours/ns, 44.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.122 | 22.122 | 22.122 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046739 | 0.046739 | 0.046739 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16102 | 0.16102 | 0.16102 | 0.0 | 0.72 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568928 ave 568928 max 568928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568928 Ave neighs/atom = 142.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196063518662, Press = 0.945226340160577 Setting up Verlet run ... Unit style : metal Current step : 985000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 985000 -8971.0694 -8971.0694 -9111.8747 -9111.8747 272.39732 272.39732 91942.819 91942.819 1423.3041 1423.3041 986000 -8970.1859 -8970.1859 -9112.9139 -9112.9139 276.11685 276.11685 91882.695 91882.695 363.31199 363.31199 Loop time of 22.0593 on 1 procs for 1000 steps with 4000 atoms Performance: 3.917 ns/day, 6.128 hours/ns, 45.332 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.833 | 21.833 | 21.833 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04653 | 0.04653 | 0.04653 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1592 | 0.1592 | 0.1592 | 0.0 | 0.72 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569134 ave 569134 max 569134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569134 Ave neighs/atom = 142.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198017467484, Press = 0.952817914272966 Setting up Verlet run ... Unit style : metal Current step : 986000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 986000 -8970.1859 -8970.1859 -9112.9139 -9112.9139 276.11685 276.11685 91882.695 91882.695 363.31199 363.31199 987000 -8973.5383 -8973.5383 -9114.2434 -9114.2434 272.20356 272.20356 91955.507 91955.507 -1486.0058 -1486.0058 Loop time of 22.0528 on 1 procs for 1000 steps with 4000 atoms Performance: 3.918 ns/day, 6.126 hours/ns, 45.346 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.822 | 21.822 | 21.822 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046638 | 0.046638 | 0.046638 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.74 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569260 ave 569260 max 569260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569260 Ave neighs/atom = 142.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198741834048, Press = 0.964641822783808 Setting up Verlet run ... Unit style : metal Current step : 987000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 987000 -8973.5383 -8973.5383 -9114.2434 -9114.2434 272.20356 272.20356 91955.507 91955.507 -1486.0058 -1486.0058 988000 -8972.9791 -8972.9791 -9115.3346 -9115.3346 275.39646 275.39646 92025.695 92025.695 -2832.3716 -2832.3716 Loop time of 22.3055 on 1 procs for 1000 steps with 4000 atoms Performance: 3.873 ns/day, 6.196 hours/ns, 44.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.077 | 22.077 | 22.077 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046862 | 0.046862 | 0.046862 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16099 | 0.16099 | 0.16099 | 0.0 | 0.72 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568868 ave 568868 max 568868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568868 Ave neighs/atom = 142.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198433114354, Press = 0.943411613909091 Setting up Verlet run ... Unit style : metal Current step : 988000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 988000 -8972.9791 -8972.9791 -9115.3346 -9115.3346 275.39646 275.39646 92025.695 92025.695 -2832.3716 -2832.3716 989000 -8973.909 -8973.909 -9118.4615 -9118.4615 279.64652 279.64652 91935.248 91935.248 -772.85262 -772.85262 Loop time of 22.0999 on 1 procs for 1000 steps with 4000 atoms Performance: 3.910 ns/day, 6.139 hours/ns, 45.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.853 | 21.853 | 21.853 | 0.0 | 98.88 Neigh | 0.01856 | 0.01856 | 0.01856 | 0.0 | 0.08 Comm | 0.046732 | 0.046732 | 0.046732 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16087 | 0.16087 | 0.16087 | 0.0 | 0.73 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568664 ave 568664 max 568664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568664 Ave neighs/atom = 142.166 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198497112723, Press = 0.936539173274109 Setting up Verlet run ... Unit style : metal Current step : 989000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 989000 -8973.909 -8973.909 -9118.4615 -9118.4615 279.64652 279.64652 91935.248 91935.248 -772.85262 -772.85262 990000 -8976.625 -8976.625 -9116.0774 -9116.0774 269.78022 269.78022 92061.004 92061.004 -2077.452 -2077.452 Loop time of 22.2408 on 1 procs for 1000 steps with 4000 atoms Performance: 3.885 ns/day, 6.178 hours/ns, 44.962 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.014 | 22.014 | 22.014 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046543 | 0.046543 | 0.046543 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15998 | 0.15998 | 0.15998 | 0.0 | 0.72 Other | | 0.02016 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569168 ave 569168 max 569168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569168 Ave neighs/atom = 142.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199997156244, Press = 0.933054694057822 Setting up Verlet run ... Unit style : metal Current step : 990000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 990000 -8976.625 -8976.625 -9116.0774 -9116.0774 269.78022 269.78022 92061.004 92061.004 -2077.452 -2077.452 991000 -8974.7783 -8974.7783 -9121.1047 -9121.1047 283.0783 283.0783 91948.471 91948.471 1018.9641 1018.9641 Loop time of 22.5614 on 1 procs for 1000 steps with 4000 atoms Performance: 3.830 ns/day, 6.267 hours/ns, 44.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.312 | 22.312 | 22.312 | 0.0 | 98.90 Neigh | 0.018509 | 0.018509 | 0.018509 | 0.0 | 0.08 Comm | 0.047744 | 0.047744 | 0.047744 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.72 Other | | 0.02094 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568740 ave 568740 max 568740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568740 Ave neighs/atom = 142.185 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.200100377697, Press = 0.930353038122158 Setting up Verlet run ... Unit style : metal Current step : 991000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 991000 -8974.7783 -8974.7783 -9121.1047 -9121.1047 283.0783 283.0783 91948.471 91948.471 1018.9641 1018.9641 992000 -8973.3221 -8973.3221 -9117.1698 -9117.1698 278.28317 278.28317 92004.438 92004.438 -948.3389 -948.3389 Loop time of 22.2546 on 1 procs for 1000 steps with 4000 atoms Performance: 3.882 ns/day, 6.182 hours/ns, 44.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.025 | 22.025 | 22.025 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046861 | 0.046861 | 0.046861 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16234 | 0.16234 | 0.16234 | 0.0 | 0.73 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568850 ave 568850 max 568850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568850 Ave neighs/atom = 142.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201981679481, Press = 0.924237979162286 Setting up Verlet run ... Unit style : metal Current step : 992000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 992000 -8973.3221 -8973.3221 -9117.1698 -9117.1698 278.28317 278.28317 92004.438 92004.438 -948.3389 -948.3389 993000 -8977.6435 -8977.6435 -9116.7017 -9116.7017 269.01748 269.01748 91978.77 91978.77 810.29036 810.29036 Loop time of 22.2586 on 1 procs for 1000 steps with 4000 atoms Performance: 3.882 ns/day, 6.183 hours/ns, 44.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.03 | 22.03 | 22.03 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046808 | 0.046808 | 0.046808 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.73 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568702 ave 568702 max 568702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568702 Ave neighs/atom = 142.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202916511584, Press = 0.951195839075474 Setting up Verlet run ... Unit style : metal Current step : 993000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 993000 -8977.6435 -8977.6435 -9116.7017 -9116.7017 269.01748 269.01748 91978.77 91978.77 810.29036 810.29036 994000 -8974.0272 -8974.0272 -9115.9076 -9115.9076 274.47721 274.47721 91947.776 91947.776 2247.3091 2247.3091 Loop time of 22.1996 on 1 procs for 1000 steps with 4000 atoms Performance: 3.892 ns/day, 6.167 hours/ns, 45.046 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.971 | 21.971 | 21.971 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046893 | 0.046893 | 0.046893 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.73 Other | | 0.02072 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568742 ave 568742 max 568742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568742 Ave neighs/atom = 142.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202929865388, Press = 0.95498430151264 Setting up Verlet run ... Unit style : metal Current step : 994000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 994000 -8974.0272 -8974.0272 -9115.9076 -9115.9076 274.47721 274.47721 91947.776 91947.776 2247.3091 2247.3091 995000 -8978.6287 -8978.6287 -9118.7238 -9118.7238 271.02348 271.02348 91998.282 91998.282 -1270.4623 -1270.4623 Loop time of 22.1178 on 1 procs for 1000 steps with 4000 atoms Performance: 3.906 ns/day, 6.144 hours/ns, 45.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.888 | 21.888 | 21.888 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047565 | 0.047565 | 0.047565 | 0.0 | 0.22 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.16155 | 0.16155 | 0.16155 | 0.0 | 0.73 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568794 ave 568794 max 568794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568794 Ave neighs/atom = 142.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200958088812, Press = 0.921013722284532 Setting up Verlet run ... Unit style : metal Current step : 995000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 995000 -8978.6287 -8978.6287 -9118.7238 -9118.7238 271.02348 271.02348 91998.282 91998.282 -1270.4623 -1270.4623 996000 -8976.9491 -8976.9491 -9118.9927 -9118.9927 274.79305 274.79305 92014.182 92014.182 -1549.0939 -1549.0939 Loop time of 22.1507 on 1 procs for 1000 steps with 4000 atoms Performance: 3.901 ns/day, 6.153 hours/ns, 45.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.92 | 21.92 | 21.92 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04907 | 0.04907 | 0.04907 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.73 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568528 ave 568528 max 568528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568528 Ave neighs/atom = 142.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200130264229, Press = 0.926910051169586 Setting up Verlet run ... Unit style : metal Current step : 996000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 996000 -8976.9491 -8976.9491 -9118.9927 -9118.9927 274.79305 274.79305 92014.182 92014.182 -1549.0939 -1549.0939 997000 -8973.3372 -8973.3372 -9118.5877 -9118.5877 280.99693 280.99693 92019.348 92019.348 -933.00544 -933.00544 Loop time of 22.335 on 1 procs for 1000 steps with 4000 atoms Performance: 3.868 ns/day, 6.204 hours/ns, 44.773 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.088 | 22.088 | 22.088 | 0.0 | 98.89 Neigh | 0.015912 | 0.015912 | 0.015912 | 0.0 | 0.07 Comm | 0.047174 | 0.047174 | 0.047174 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16365 | 0.16365 | 0.16365 | 0.0 | 0.73 Other | | 0.02022 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568834 ave 568834 max 568834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568834 Ave neighs/atom = 142.208 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.1999035454, Press = 0.925983962315403 Setting up Verlet run ... Unit style : metal Current step : 997000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 997000 -8973.3372 -8973.3372 -9118.5877 -9118.5877 280.99693 280.99693 92019.348 92019.348 -933.00544 -933.00544 998000 -8979.6797 -8979.6797 -9120.4701 -9120.4701 272.36865 272.36865 92061.306 92061.306 -833.51377 -833.51377 Loop time of 22.2437 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.015 | 22.015 | 22.015 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046961 | 0.046961 | 0.046961 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1611 | 0.1611 | 0.1611 | 0.0 | 0.72 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568414 ave 568414 max 568414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568414 Ave neighs/atom = 142.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199616443867, Press = 0.92226681843701 Setting up Verlet run ... Unit style : metal Current step : 998000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 998000 -8979.6797 -8979.6797 -9120.4701 -9120.4701 272.36865 272.36865 92061.306 92061.306 -833.51377 -833.51377 999000 -8974.7053 -8974.7053 -9116.9729 -9116.9729 275.22622 275.22622 91993.483 91993.483 203.55058 203.55058 Loop time of 22.1374 on 1 procs for 1000 steps with 4000 atoms Performance: 3.903 ns/day, 6.149 hours/ns, 45.172 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.908 | 21.908 | 21.908 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046891 | 0.046891 | 0.046891 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.73 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568346 ave 568346 max 568346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568346 Ave neighs/atom = 142.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199015754854, Press = 0.943911358558976 Setting up Verlet run ... Unit style : metal Current step : 999000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 999000 -8974.7053 -8974.7053 -9116.9729 -9116.9729 275.22622 275.22622 91993.483 91993.483 203.55058 203.55058 1000000 -8982.3855 -8982.3855 -9120.5591 -9120.5591 267.30622 267.30622 91966.805 91966.805 2657.3703 2657.3703 Loop time of 22.4352 on 1 procs for 1000 steps with 4000 atoms Performance: 3.851 ns/day, 6.232 hours/ns, 44.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.206 | 22.206 | 22.206 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047135 | 0.047135 | 0.047135 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 0.0 | 0.72 Other | | 0.02058 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568896 ave 568896 max 568896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568896 Ave neighs/atom = 142.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197434539686, Press = 0.934838265024258 Setting up Verlet run ... Unit style : metal Current step : 1000000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000000 -8982.3855 -8982.3855 -9120.5591 -9120.5591 267.30622 267.30622 91966.805 91966.805 2657.3703 2657.3703 1001000 -8974.9175 -8974.9175 -9116.6656 -9116.6656 274.22144 274.22144 92039.967 92039.967 958.14588 958.14588 Loop time of 22.1541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.154 hours/ns, 45.138 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.927 | 21.927 | 21.927 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046484 | 0.046484 | 0.046484 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16051 | 0.16051 | 0.16051 | 0.0 | 0.72 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568956 ave 568956 max 568956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568956 Ave neighs/atom = 142.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196860123915, Press = 0.913171725928136 Setting up Verlet run ... Unit style : metal Current step : 1001000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1001000 -8974.9175 -8974.9175 -9116.6656 -9116.6656 274.22144 274.22144 92039.967 92039.967 958.14588 958.14588 1002000 -8976.0248 -8976.0248 -9118.7885 -9118.7885 276.18614 276.18614 92022.96 92022.96 -174.74182 -174.74182 Loop time of 22.2482 on 1 procs for 1000 steps with 4000 atoms Performance: 3.883 ns/day, 6.180 hours/ns, 44.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.02 | 22.02 | 22.02 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046509 | 0.046509 | 0.046509 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.72 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568318 ave 568318 max 568318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568318 Ave neighs/atom = 142.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195735985117, Press = 0.921776469056703 Setting up Verlet run ... Unit style : metal Current step : 1002000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1002000 -8976.0248 -8976.0248 -9118.7885 -9118.7885 276.18614 276.18614 92022.96 92022.96 -174.74182 -174.74182 1003000 -8979.9092 -8979.9092 -9120.2004 -9120.2004 271.40277 271.40277 91952.896 91952.896 1631.9067 1631.9067 Loop time of 22.2352 on 1 procs for 1000 steps with 4000 atoms Performance: 3.886 ns/day, 6.176 hours/ns, 44.974 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.007 | 22.007 | 22.007 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046901 | 0.046901 | 0.046901 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.72 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568542 ave 568542 max 568542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568542 Ave neighs/atom = 142.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195225023007, Press = 0.936513015117707 Setting up Verlet run ... Unit style : metal Current step : 1003000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1003000 -8979.9092 -8979.9092 -9120.2004 -9120.2004 271.40277 271.40277 91952.896 91952.896 1631.9067 1631.9067 1004000 -8973.1149 -8973.1149 -9115.1971 -9115.1971 274.86749 274.86749 91965.379 91965.379 -1133.1758 -1133.1758 Loop time of 21.9072 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.647 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.68 | 21.68 | 21.68 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046553 | 0.046553 | 0.046553 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1601 | 0.1601 | 0.1601 | 0.0 | 0.73 Other | | 0.02018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569070 ave 569070 max 569070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569070 Ave neighs/atom = 142.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196043501579, Press = 0.929311611417046 Setting up Verlet run ... Unit style : metal Current step : 1004000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1004000 -8973.1149 -8973.1149 -9115.1971 -9115.1971 274.86749 274.86749 91965.379 91965.379 -1133.1758 -1133.1758 1005000 -8979.4102 -8979.4102 -9119.9341 -9119.9341 271.85318 271.85318 92030.109 92030.109 -1033.1745 -1033.1745 Loop time of 22.2996 on 1 procs for 1000 steps with 4000 atoms Performance: 3.875 ns/day, 6.194 hours/ns, 44.844 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.071 | 22.071 | 22.071 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046914 | 0.046914 | 0.046914 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.72 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568924 ave 568924 max 568924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568924 Ave neighs/atom = 142.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196813963991, Press = 0.926996954590943 Setting up Verlet run ... Unit style : metal Current step : 1005000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1005000 -8979.4102 -8979.4102 -9119.9341 -9119.9341 271.85318 271.85318 92030.109 92030.109 -1033.1745 -1033.1745 1006000 -8977.0405 -8977.0405 -9117.9701 -9117.9701 272.63769 272.63769 92029.398 92029.398 4.5581525 4.5581525 Loop time of 22.3216 on 1 procs for 1000 steps with 4000 atoms Performance: 3.871 ns/day, 6.200 hours/ns, 44.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.092 | 22.092 | 22.092 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046532 | 0.046532 | 0.046532 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16319 | 0.16319 | 0.16319 | 0.0 | 0.73 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568468 ave 568468 max 568468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568468 Ave neighs/atom = 142.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195328022295, Press = 0.924935942214209 Setting up Verlet run ... Unit style : metal Current step : 1006000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1006000 -8977.0405 -8977.0405 -9117.9701 -9117.9701 272.63769 272.63769 92029.398 92029.398 4.5581525 4.5581525 1007000 -8976.756 -8976.756 -9117.6493 -9117.6493 272.56761 272.56761 92007.736 92007.736 1234.3706 1234.3706 Loop time of 22.2101 on 1 procs for 1000 steps with 4000 atoms Performance: 3.890 ns/day, 6.169 hours/ns, 45.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.964 | 21.964 | 21.964 | 0.0 | 98.89 Neigh | 0.016503 | 0.016503 | 0.016503 | 0.0 | 0.07 Comm | 0.047224 | 0.047224 | 0.047224 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.73 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568742 ave 568742 max 568742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568742 Ave neighs/atom = 142.185 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.196326045329, Press = 0.945717708056997 Setting up Verlet run ... Unit style : metal Current step : 1007000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1007000 -8976.756 -8976.756 -9117.6493 -9117.6493 272.56761 272.56761 92007.736 92007.736 1234.3706 1234.3706 1008000 -8975.5431 -8975.5431 -9115.9366 -9115.9366 271.60068 271.60068 91971.365 91971.365 929.53632 929.53632 Loop time of 22.381 on 1 procs for 1000 steps with 4000 atoms Performance: 3.860 ns/day, 6.217 hours/ns, 44.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.151 | 22.151 | 22.151 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047136 | 0.047136 | 0.047136 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16205 | 0.16205 | 0.16205 | 0.0 | 0.72 Other | | 0.02115 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568648 ave 568648 max 568648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568648 Ave neighs/atom = 142.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196285328547, Press = 0.938035545689421 Setting up Verlet run ... Unit style : metal Current step : 1008000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1008000 -8975.5431 -8975.5431 -9115.9366 -9115.9366 271.60068 271.60068 91971.365 91971.365 929.53632 929.53632 1009000 -8972.6505 -8972.6505 -9117.7284 -9117.7284 280.66303 280.66303 92058.592 92058.592 -1310.4106 -1310.4106 Loop time of 22.3766 on 1 procs for 1000 steps with 4000 atoms Performance: 3.861 ns/day, 6.216 hours/ns, 44.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.148 | 22.148 | 22.148 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046771 | 0.046771 | 0.046771 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.72 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568956 ave 568956 max 568956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568956 Ave neighs/atom = 142.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195942753426, Press = 0.900203776605477 Setting up Verlet run ... Unit style : metal Current step : 1009000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1009000 -8972.6505 -8972.6505 -9117.7284 -9117.7284 280.66303 280.66303 92058.592 92058.592 -1310.4106 -1310.4106 1010000 -8976.9882 -8976.9882 -9117.3384 -9117.3384 271.51693 271.51693 92046.246 92046.246 -1213.2462 -1213.2462 Loop time of 22.2452 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.953 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.017 | 22.017 | 22.017 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046736 | 0.046736 | 0.046736 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16087 | 0.16087 | 0.16087 | 0.0 | 0.72 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568248 ave 568248 max 568248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568248 Ave neighs/atom = 142.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197401289629, Press = 0.902413023976301 Setting up Verlet run ... Unit style : metal Current step : 1010000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1010000 -8976.9882 -8976.9882 -9117.3384 -9117.3384 271.51693 271.51693 92046.246 92046.246 -1213.2462 -1213.2462 1011000 -8973.2973 -8973.2973 -9115.3015 -9115.3015 274.71674 274.71674 92048.634 92048.634 -501.96319 -501.96319 Loop time of 22.3879 on 1 procs for 1000 steps with 4000 atoms Performance: 3.859 ns/day, 6.219 hours/ns, 44.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.159 | 22.159 | 22.159 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046777 | 0.046777 | 0.046777 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16158 | 0.16158 | 0.16158 | 0.0 | 0.72 Other | | 0.02026 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568400 ave 568400 max 568400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568400 Ave neighs/atom = 142.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197641953575, Press = 0.905086860831821 Setting up Verlet run ... Unit style : metal Current step : 1011000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1011000 -8973.2973 -8973.2973 -9115.3015 -9115.3015 274.71674 274.71674 92048.634 92048.634 -501.96319 -501.96319 1012000 -8977.8135 -8977.8135 -9120.5775 -9120.5775 276.1867 276.1867 92034.385 92034.385 -2011.7542 -2011.7542 Loop time of 22.2635 on 1 procs for 1000 steps with 4000 atoms Performance: 3.881 ns/day, 6.184 hours/ns, 44.916 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.036 | 22.036 | 22.036 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046847 | 0.046847 | 0.046847 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16044 | 0.16044 | 0.16044 | 0.0 | 0.72 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568226 ave 568226 max 568226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568226 Ave neighs/atom = 142.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19679709174, Press = 0.922918526961176 Setting up Verlet run ... Unit style : metal Current step : 1012000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1012000 -8977.8135 -8977.8135 -9120.5775 -9120.5775 276.1867 276.1867 92034.385 92034.385 -2011.7542 -2011.7542 1013000 -8976.0768 -8976.0768 -9116.321 -9116.321 271.31193 271.31193 91995.899 91995.899 -12.558236 -12.558236 Loop time of 22.0575 on 1 procs for 1000 steps with 4000 atoms Performance: 3.917 ns/day, 6.127 hours/ns, 45.336 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.826 | 21.826 | 21.826 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049254 | 0.049254 | 0.049254 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.73 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568568 ave 568568 max 568568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568568 Ave neighs/atom = 142.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197519525834, Press = 0.89414513051719 Setting up Verlet run ... Unit style : metal Current step : 1013000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1013000 -8976.0768 -8976.0768 -9116.321 -9116.321 271.31193 271.31193 91995.899 91995.899 -12.558236 -12.558236 1014000 -8973.7217 -8973.7217 -9117.2565 -9117.2565 277.67775 277.67775 92051.215 92051.215 80.645595 80.645595 Loop time of 22.2501 on 1 procs for 1000 steps with 4000 atoms Performance: 3.883 ns/day, 6.181 hours/ns, 44.944 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.021 | 22.021 | 22.021 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046843 | 0.046843 | 0.046843 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.16141 | 0.16141 | 0.16141 | 0.0 | 0.73 Other | | 0.02061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568822 ave 568822 max 568822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568822 Ave neighs/atom = 142.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198039290928, Press = 0.923428588152175 Setting up Verlet run ... Unit style : metal Current step : 1014000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1014000 -8973.7217 -8973.7217 -9117.2565 -9117.2565 277.67775 277.67775 92051.215 92051.215 80.645595 80.645595 1015000 -8977.0504 -8977.0504 -9119.1101 -9119.1101 274.8241 274.8241 92048.082 92048.082 220.3252 220.3252 Loop time of 22.2797 on 1 procs for 1000 steps with 4000 atoms Performance: 3.878 ns/day, 6.189 hours/ns, 44.884 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.05 | 22.05 | 22.05 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047328 | 0.047328 | 0.047328 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16201 | 0.16201 | 0.16201 | 0.0 | 0.73 Other | | 0.02074 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568232 ave 568232 max 568232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568232 Ave neighs/atom = 142.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198605884921, Press = 0.943363842348193 Setting up Verlet run ... Unit style : metal Current step : 1015000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1015000 -8977.0504 -8977.0504 -9119.1101 -9119.1101 274.8241 274.8241 92048.082 92048.082 220.3252 220.3252 1016000 -8973.5167 -8973.5167 -9115.766 -9115.766 275.19095 275.19095 92035.58 92035.58 -113.67344 -113.67344 Loop time of 22.3488 on 1 procs for 1000 steps with 4000 atoms Performance: 3.866 ns/day, 6.208 hours/ns, 44.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.12 | 22.12 | 22.12 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046781 | 0.046781 | 0.046781 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1612 | 0.1612 | 0.1612 | 0.0 | 0.72 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568308 ave 568308 max 568308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568308 Ave neighs/atom = 142.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200222833977, Press = 0.920092895632674 Setting up Verlet run ... Unit style : metal Current step : 1016000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1016000 -8973.5167 -8973.5167 -9115.766 -9115.766 275.19095 275.19095 92035.58 92035.58 -113.67344 -113.67344 1017000 -8975.2279 -8975.2279 -9115.6237 -9115.6237 271.60518 271.60518 92029.522 92029.522 -1388.5789 -1388.5789 Loop time of 22.2917 on 1 procs for 1000 steps with 4000 atoms Performance: 3.876 ns/day, 6.192 hours/ns, 44.860 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.062 | 22.062 | 22.062 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047184 | 0.047184 | 0.047184 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16226 | 0.16226 | 0.16226 | 0.0 | 0.73 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568460 ave 568460 max 568460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568460 Ave neighs/atom = 142.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200697663092, Press = 0.918987571265429 Setting up Verlet run ... Unit style : metal Current step : 1017000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1017000 -8975.2279 -8975.2279 -9115.6237 -9115.6237 271.60518 271.60518 92029.522 92029.522 -1388.5789 -1388.5789 1018000 -8978.8019 -8978.8019 -9120.4025 -9120.4025 273.93598 273.93598 92013.556 92013.556 449.80079 449.80079 Loop time of 22.222 on 1 procs for 1000 steps with 4000 atoms Performance: 3.888 ns/day, 6.173 hours/ns, 45.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.994 | 21.994 | 21.994 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046673 | 0.046673 | 0.046673 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1611 | 0.1611 | 0.1611 | 0.0 | 0.72 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568388 ave 568388 max 568388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568388 Ave neighs/atom = 142.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200894707216, Press = 0.912176037793708 Setting up Verlet run ... Unit style : metal Current step : 1018000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1018000 -8978.8019 -8978.8019 -9120.4025 -9120.4025 273.93598 273.93598 92013.556 92013.556 449.80079 449.80079 1019000 -8978.2243 -8978.2243 -9115.7329 -9115.7329 266.01971 266.01971 91942.72 91942.72 3568.4164 3568.4164 Loop time of 22.301 on 1 procs for 1000 steps with 4000 atoms Performance: 3.874 ns/day, 6.195 hours/ns, 44.841 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.071 | 22.071 | 22.071 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047025 | 0.047025 | 0.047025 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.73 Other | | 0.02016 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568414 ave 568414 max 568414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568414 Ave neighs/atom = 142.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200912897403, Press = 0.914905283345791 Setting up Verlet run ... Unit style : metal Current step : 1019000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1019000 -8978.2243 -8978.2243 -9115.7329 -9115.7329 266.01971 266.01971 91942.72 91942.72 3568.4164 3568.4164 1020000 -8974.0738 -8974.0738 -9114.6992 -9114.6992 272.04923 272.04923 92021.662 92021.662 -1549.3124 -1549.3124 Loop time of 22.2843 on 1 procs for 1000 steps with 4000 atoms Performance: 3.877 ns/day, 6.190 hours/ns, 44.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.058 | 22.058 | 22.058 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0466 | 0.0466 | 0.0466 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15943 | 0.15943 | 0.15943 | 0.0 | 0.72 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569130 ave 569130 max 569130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569130 Ave neighs/atom = 142.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200967555951, Press = 0.91654267442641 Setting up Verlet run ... Unit style : metal Current step : 1020000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1020000 -8974.0738 -8974.0738 -9114.6992 -9114.6992 272.04923 272.04923 92021.662 92021.662 -1549.3124 -1549.3124 1021000 -8979.2454 -8979.2454 -9120.4723 -9120.4723 273.21291 273.21291 91985.11 91985.11 -1008.6554 -1008.6554 Loop time of 22.2656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.880 ns/day, 6.185 hours/ns, 44.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.036 | 22.036 | 22.036 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047246 | 0.047246 | 0.047246 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16188 | 0.16188 | 0.16188 | 0.0 | 0.73 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568526 ave 568526 max 568526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568526 Ave neighs/atom = 142.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199967542205, Press = 0.89680003050694 Setting up Verlet run ... Unit style : metal Current step : 1021000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1021000 -8979.2454 -8979.2454 -9120.4723 -9120.4723 273.21291 273.21291 91985.11 91985.11 -1008.6554 -1008.6554 1022000 -8978.0871 -8978.0871 -9119.2405 -9119.2405 273.07082 273.07082 92014.247 92014.247 -913.85871 -913.85871 Loop time of 22.222 on 1 procs for 1000 steps with 4000 atoms Performance: 3.888 ns/day, 6.173 hours/ns, 45.000 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.994 | 21.994 | 21.994 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046693 | 0.046693 | 0.046693 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16098 | 0.16098 | 0.16098 | 0.0 | 0.72 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569004 ave 569004 max 569004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569004 Ave neighs/atom = 142.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199490651501, Press = 0.882242435788584 Setting up Verlet run ... Unit style : metal Current step : 1022000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1022000 -8978.0871 -8978.0871 -9119.2405 -9119.2405 273.07082 273.07082 92014.247 92014.247 -913.85871 -913.85871 1023000 -8983.0535 -8983.0535 -9120.7183 -9120.7183 266.32188 266.32188 91982.838 91982.838 -158.10727 -158.10727 Loop time of 21.9546 on 1 procs for 1000 steps with 4000 atoms Performance: 3.935 ns/day, 6.098 hours/ns, 45.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.727 | 21.727 | 21.727 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046733 | 0.046733 | 0.046733 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16059 | 0.16059 | 0.16059 | 0.0 | 0.73 Other | | 0.02023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568558 ave 568558 max 568558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568558 Ave neighs/atom = 142.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197526932405, Press = 0.916915972212268 Setting up Verlet run ... Unit style : metal Current step : 1023000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1023000 -8983.0535 -8983.0535 -9120.7183 -9120.7183 266.32188 266.32188 91982.838 91982.838 -158.10727 -158.10727 1024000 -8977.0763 -8977.0763 -9119.0082 -9119.0082 274.57678 274.57678 92043.202 92043.202 -676.0609 -676.0609 Loop time of 22.2194 on 1 procs for 1000 steps with 4000 atoms Performance: 3.889 ns/day, 6.172 hours/ns, 45.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.972 | 21.972 | 21.972 | 0.0 | 98.89 Neigh | 0.018651 | 0.018651 | 0.018651 | 0.0 | 0.08 Comm | 0.046875 | 0.046875 | 0.046875 | 0.0 | 0.21 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.73 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568048 ave 568048 max 568048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568048 Ave neighs/atom = 142.012 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.196636708486, Press = 0.899973277447971 Setting up Verlet run ... Unit style : metal Current step : 1024000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1024000 -8977.0763 -8977.0763 -9119.0082 -9119.0082 274.57678 274.57678 92043.202 92043.202 -676.0609 -676.0609 1025000 -8978.4988 -8978.4988 -9121.9362 -9121.9362 277.4893 277.4893 92098.447 92098.447 -387.58592 -387.58592 Loop time of 22.2618 on 1 procs for 1000 steps with 4000 atoms Performance: 3.881 ns/day, 6.184 hours/ns, 44.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.032 | 22.032 | 22.032 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047174 | 0.047174 | 0.047174 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16184 | 0.16184 | 0.16184 | 0.0 | 0.73 Other | | 0.02071 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568324 ave 568324 max 568324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568324 Ave neighs/atom = 142.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196615366819, Press = 0.891822835130999 Setting up Verlet run ... Unit style : metal Current step : 1025000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1025000 -8978.4988 -8978.4988 -9121.9362 -9121.9362 277.4893 277.4893 92098.447 92098.447 -387.58592 -387.58592 1026000 -8982.7354 -8982.7354 -9120.6987 -9120.6987 266.89943 266.89943 92025.905 92025.905 59.595562 59.595562 Loop time of 22.0489 on 1 procs for 1000 steps with 4000 atoms Performance: 3.919 ns/day, 6.125 hours/ns, 45.354 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.823 | 21.823 | 21.823 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046369 | 0.046369 | 0.046369 | 0.0 | 0.21 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15978 | 0.15978 | 0.15978 | 0.0 | 0.72 Other | | 0.02007 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567860 ave 567860 max 567860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567860 Ave neighs/atom = 141.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196199766405, Press = 0.902031661149868 Setting up Verlet run ... Unit style : metal Current step : 1026000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1026000 -8982.7354 -8982.7354 -9120.6987 -9120.6987 266.89943 266.89943 92025.905 92025.905 59.595562 59.595562 1027000 -8976.1856 -8976.1856 -9116.3762 -9116.3762 271.20824 271.20824 92046.579 92046.579 -1216.6711 -1216.6711 Loop time of 22.3625 on 1 procs for 1000 steps with 4000 atoms Performance: 3.864 ns/day, 6.212 hours/ns, 44.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.134 | 22.134 | 22.134 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046543 | 0.046543 | 0.046543 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16139 | 0.16139 | 0.16139 | 0.0 | 0.72 Other | | 0.02024 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568456 ave 568456 max 568456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568456 Ave neighs/atom = 142.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195143601865, Press = 0.894112417856556 Setting up Verlet run ... Unit style : metal Current step : 1027000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1027000 -8976.1856 -8976.1856 -9116.3762 -9116.3762 271.20824 271.20824 92046.579 92046.579 -1216.6711 -1216.6711 1028000 -8978.3535 -8978.3535 -9119.2147 -9119.2147 272.50548 272.50548 92039.52 92039.52 -1566.8047 -1566.8047 Loop time of 22.0976 on 1 procs for 1000 steps with 4000 atoms Performance: 3.910 ns/day, 6.138 hours/ns, 45.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.871 | 21.871 | 21.871 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046705 | 0.046705 | 0.046705 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15994 | 0.15994 | 0.15994 | 0.0 | 0.72 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568382 ave 568382 max 568382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568382 Ave neighs/atom = 142.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193959609264, Press = 0.901773099016572 Setting up Verlet run ... Unit style : metal Current step : 1028000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1028000 -8978.3535 -8978.3535 -9119.2147 -9119.2147 272.50548 272.50548 92039.52 92039.52 -1566.8047 -1566.8047 1029000 -8977.863 -8977.863 -9120.573 -9120.573 276.08227 276.08227 91979.601 91979.601 -241.3918 -241.3918 Loop time of 22.1911 on 1 procs for 1000 steps with 4000 atoms Performance: 3.893 ns/day, 6.164 hours/ns, 45.063 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.944 | 21.944 | 21.944 | 0.0 | 98.89 Neigh | 0.018258 | 0.018258 | 0.018258 | 0.0 | 0.08 Comm | 0.046714 | 0.046714 | 0.046714 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.73 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569030 ave 569030 max 569030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569030 Ave neighs/atom = 142.257 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.192306104826, Press = 0.875115960558072 Setting up Verlet run ... Unit style : metal Current step : 1029000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1029000 -8977.863 -8977.863 -9120.573 -9120.573 276.08227 276.08227 91979.601 91979.601 -241.3918 -241.3918 1030000 -8980.4534 -8980.4534 -9119.5194 -9119.5194 269.03257 269.03257 92021.632 92021.632 1773.3468 1773.3468 Loop time of 22.1642 on 1 procs for 1000 steps with 4000 atoms Performance: 3.898 ns/day, 6.157 hours/ns, 45.118 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.936 | 21.936 | 21.936 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047065 | 0.047065 | 0.047065 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16069 | 0.16069 | 0.16069 | 0.0 | 0.73 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568822 ave 568822 max 568822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568822 Ave neighs/atom = 142.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.1924407163, Press = 0.904522056537785 Setting up Verlet run ... Unit style : metal Current step : 1030000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1030000 -8980.4534 -8980.4534 -9119.5194 -9119.5194 269.03257 269.03257 92021.632 92021.632 1773.3468 1773.3468 1031000 -8974.8543 -8974.8543 -9116.0425 -9116.0425 273.13809 273.13809 92008.861 92008.861 765.36539 765.36539 Loop time of 22.0677 on 1 procs for 1000 steps with 4000 atoms Performance: 3.915 ns/day, 6.130 hours/ns, 45.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.839 | 21.839 | 21.839 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04736 | 0.04736 | 0.04736 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.73 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568866 ave 568866 max 568866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568866 Ave neighs/atom = 142.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193838475828, Press = 0.913998270602908 Setting up Verlet run ... Unit style : metal Current step : 1031000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1031000 -8974.8543 -8974.8543 -9116.0425 -9116.0425 273.13809 273.13809 92008.861 92008.861 765.36539 765.36539 1032000 -8981.4941 -8981.4941 -9120.4797 -9120.4797 268.87724 268.87724 92018.227 92018.227 -1065.0497 -1065.0497 Loop time of 22.504 on 1 procs for 1000 steps with 4000 atoms Performance: 3.839 ns/day, 6.251 hours/ns, 44.437 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.274 | 22.274 | 22.274 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047081 | 0.047081 | 0.047081 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1621 | 0.1621 | 0.1621 | 0.0 | 0.72 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568580 ave 568580 max 568580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568580 Ave neighs/atom = 142.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193676522264, Press = 0.899132465560047 Setting up Verlet run ... Unit style : metal Current step : 1032000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1032000 -8981.4941 -8981.4941 -9120.4797 -9120.4797 268.87724 268.87724 92018.227 92018.227 -1065.0497 -1065.0497 1033000 -8974.95 -8974.95 -9118.4165 -9118.4165 277.54554 277.54554 92029.557 92029.557 -1448.3969 -1448.3969 Loop time of 22.3538 on 1 procs for 1000 steps with 4000 atoms Performance: 3.865 ns/day, 6.209 hours/ns, 44.735 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.126 | 22.126 | 22.126 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046962 | 0.046962 | 0.046962 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16029 | 0.16029 | 0.16029 | 0.0 | 0.72 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568628 ave 568628 max 568628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568628 Ave neighs/atom = 142.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193586419181, Press = 0.878036141910421 Setting up Verlet run ... Unit style : metal Current step : 1033000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1033000 -8974.95 -8974.95 -9118.4165 -9118.4165 277.54554 277.54554 92029.557 92029.557 -1448.3969 -1448.3969 1034000 -8979.8923 -8979.8923 -9118.8601 -9118.8601 268.84272 268.84272 92001.425 92001.425 677.73734 677.73734 Loop time of 22.2778 on 1 procs for 1000 steps with 4000 atoms Performance: 3.878 ns/day, 6.188 hours/ns, 44.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.049 | 22.049 | 22.049 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046607 | 0.046607 | 0.046607 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16135 | 0.16135 | 0.16135 | 0.0 | 0.72 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568410 ave 568410 max 568410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568410 Ave neighs/atom = 142.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194320319388, Press = 0.883293110887364 Setting up Verlet run ... Unit style : metal Current step : 1034000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1034000 -8979.8923 -8979.8923 -9118.8601 -9118.8601 268.84272 268.84272 92001.425 92001.425 677.73734 677.73734 1035000 -8974.5004 -8974.5004 -9116.5973 -9116.5973 274.89614 274.89614 92077.667 92077.667 -2800.1392 -2800.1392 Loop time of 22.194 on 1 procs for 1000 steps with 4000 atoms Performance: 3.893 ns/day, 6.165 hours/ns, 45.057 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.966 | 21.966 | 21.966 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04664 | 0.04664 | 0.04664 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.73 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568704 ave 568704 max 568704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568704 Ave neighs/atom = 142.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19538643377, Press = 0.893629425507699 Setting up Verlet run ... Unit style : metal Current step : 1035000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1035000 -8974.5004 -8974.5004 -9116.5973 -9116.5973 274.89614 274.89614 92077.667 92077.667 -2800.1392 -2800.1392 1036000 -8976.1814 -8976.1814 -9118.8804 -9118.8804 276.06083 276.06083 92050.676 92050.676 -2030.9655 -2030.9655 Loop time of 22.0576 on 1 procs for 1000 steps with 4000 atoms Performance: 3.917 ns/day, 6.127 hours/ns, 45.336 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.83 | 21.83 | 21.83 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046276 | 0.046276 | 0.046276 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.73 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568084 ave 568084 max 568084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568084 Ave neighs/atom = 142.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195762036736, Press = 0.857638891380296 Setting up Verlet run ... Unit style : metal Current step : 1036000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1036000 -8976.1814 -8976.1814 -9118.8804 -9118.8804 276.06083 276.06083 92050.676 92050.676 -2030.9655 -2030.9655 1037000 -8980.1087 -8980.1087 -9120.5797 -9120.5797 271.7507 271.7507 92016.507 92016.507 316.98436 316.98436 Loop time of 22.287 on 1 procs for 1000 steps with 4000 atoms Performance: 3.877 ns/day, 6.191 hours/ns, 44.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.059 | 22.059 | 22.059 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046627 | 0.046627 | 0.046627 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.72 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568556 ave 568556 max 568556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568556 Ave neighs/atom = 142.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196131434782, Press = 0.859157093483547 Setting up Verlet run ... Unit style : metal Current step : 1037000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1037000 -8980.1087 -8980.1087 -9120.5797 -9120.5797 271.7507 271.7507 92016.507 92016.507 316.98436 316.98436 1038000 -8976.6265 -8976.6265 -9117.1532 -9117.1532 271.85835 271.85835 92029.571 92029.571 2596.2759 2596.2759 Loop time of 22.3655 on 1 procs for 1000 steps with 4000 atoms Performance: 3.863 ns/day, 6.213 hours/ns, 44.712 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.138 | 22.138 | 22.138 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046302 | 0.046302 | 0.046302 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16067 | 0.16067 | 0.16067 | 0.0 | 0.72 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568500 ave 568500 max 568500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568500 Ave neighs/atom = 142.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197595872312, Press = 0.892073578740997 Setting up Verlet run ... Unit style : metal Current step : 1038000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1038000 -8976.6265 -8976.6265 -9117.1532 -9117.1532 271.85835 271.85835 92029.571 92029.571 2596.2759 2596.2759 1039000 -8977.2478 -8977.2478 -9117.8005 -9117.8005 271.90862 271.90862 92073.411 92073.411 -2735.4765 -2735.4765 Loop time of 22.2733 on 1 procs for 1000 steps with 4000 atoms Performance: 3.879 ns/day, 6.187 hours/ns, 44.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.044 | 22.044 | 22.044 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047236 | 0.047236 | 0.047236 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16203 | 0.16203 | 0.16203 | 0.0 | 0.73 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568426 ave 568426 max 568426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568426 Ave neighs/atom = 142.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196579955258, Press = 0.855216444629332 Setting up Verlet run ... Unit style : metal Current step : 1039000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1039000 -8977.2478 -8977.2478 -9117.8005 -9117.8005 271.90862 271.90862 92073.411 92073.411 -2735.4765 -2735.4765 1040000 -8983.0234 -8983.0234 -9121.8212 -9121.8212 268.51367 268.51367 92102.393 92102.393 -1550.9901 -1550.9901 Loop time of 22.1568 on 1 procs for 1000 steps with 4000 atoms Performance: 3.899 ns/day, 6.155 hours/ns, 45.133 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.928 | 21.928 | 21.928 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046714 | 0.046714 | 0.046714 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.73 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568202 ave 568202 max 568202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568202 Ave neighs/atom = 142.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196090096434, Press = 0.874001327469945 Setting up Verlet run ... Unit style : metal Current step : 1040000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1040000 -8983.0234 -8983.0234 -9121.8212 -9121.8212 268.51367 268.51367 92102.393 92102.393 -1550.9901 -1550.9901 1041000 -8976.6921 -8976.6921 -9121.8882 -9121.8882 280.89176 280.89176 92053.082 92053.082 803.55633 803.55633 Loop time of 22.4208 on 1 procs for 1000 steps with 4000 atoms Performance: 3.854 ns/day, 6.228 hours/ns, 44.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.191 | 22.191 | 22.191 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047148 | 0.047148 | 0.047148 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16226 | 0.16226 | 0.16226 | 0.0 | 0.72 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567830 ave 567830 max 567830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567830 Ave neighs/atom = 141.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194732234776, Press = 0.874482157748541 Setting up Verlet run ... Unit style : metal Current step : 1041000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1041000 -8976.6921 -8976.6921 -9121.8882 -9121.8882 280.89176 280.89176 92053.082 92053.082 803.55633 803.55633 1042000 -8980.2597 -8980.2597 -9120.9926 -9120.9926 272.25737 272.25737 92069.109 92069.109 -938.78705 -938.78705 Loop time of 22.1657 on 1 procs for 1000 steps with 4000 atoms Performance: 3.898 ns/day, 6.157 hours/ns, 45.115 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.936 | 21.936 | 21.936 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04741 | 0.04741 | 0.04741 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16166 | 0.16166 | 0.16166 | 0.0 | 0.73 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568344 ave 568344 max 568344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568344 Ave neighs/atom = 142.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194640537202, Press = 0.880503677597985 Setting up Verlet run ... Unit style : metal Current step : 1042000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1042000 -8980.2597 -8980.2597 -9120.9926 -9120.9926 272.25737 272.25737 92069.109 92069.109 -938.78705 -938.78705 1043000 -8976.7218 -8976.7218 -9119.33 -9119.33 275.88528 275.88528 92111.09 92111.09 615.22684 615.22684 Loop time of 22.1811 on 1 procs for 1000 steps with 4000 atoms Performance: 3.895 ns/day, 6.161 hours/ns, 45.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.953 | 21.953 | 21.953 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046556 | 0.046556 | 0.046556 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.73 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568128 ave 568128 max 568128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568128 Ave neighs/atom = 142.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19479594686, Press = 0.867694392723732 Setting up Verlet run ... Unit style : metal Current step : 1043000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1043000 -8976.7218 -8976.7218 -9119.33 -9119.33 275.88528 275.88528 92111.09 92111.09 615.22684 615.22684 1044000 -8979.6983 -8979.6983 -9119.1894 -9119.1894 269.85514 269.85514 92066.973 92066.973 2838.8813 2838.8813 Loop time of 22.0914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.911 ns/day, 6.136 hours/ns, 45.267 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.863 | 21.863 | 21.863 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046589 | 0.046589 | 0.046589 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16096 | 0.16096 | 0.16096 | 0.0 | 0.73 Other | | 0.02051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567972 ave 567972 max 567972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567972 Ave neighs/atom = 141.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194801544298, Press = 0.894603842359032 Setting up Verlet run ... Unit style : metal Current step : 1044000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1044000 -8979.6983 -8979.6983 -9119.1894 -9119.1894 269.85514 269.85514 92066.973 92066.973 2838.8813 2838.8813 1045000 -8975.3176 -8975.3176 -9117.1261 -9117.1261 274.33816 274.33816 92073.831 92073.831 -1131.9872 -1131.9872 Loop time of 22.3875 on 1 procs for 1000 steps with 4000 atoms Performance: 3.859 ns/day, 6.219 hours/ns, 44.668 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.133 | 22.133 | 22.133 | 0.0 | 98.86 Neigh | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.10 Comm | 0.04694 | 0.04694 | 0.04694 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16177 | 0.16177 | 0.16177 | 0.0 | 0.72 Other | | 0.02277 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568296 ave 568296 max 568296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568296 Ave neighs/atom = 142.074 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.196270217177, Press = 0.876996761357591 Setting up Verlet run ... Unit style : metal Current step : 1045000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1045000 -8975.3176 -8975.3176 -9117.1261 -9117.1261 274.33816 274.33816 92073.831 92073.831 -1131.9872 -1131.9872 1046000 -8978.1931 -8978.1931 -9120.9669 -9120.9669 276.20543 276.20543 92043.032 92043.032 -988.38667 -988.38667 Loop time of 22.1668 on 1 procs for 1000 steps with 4000 atoms Performance: 3.898 ns/day, 6.157 hours/ns, 45.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.939 | 21.939 | 21.939 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046623 | 0.046623 | 0.046623 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.73 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567922 ave 567922 max 567922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567922 Ave neighs/atom = 141.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197600396833, Press = 0.883486306242123 Setting up Verlet run ... Unit style : metal Current step : 1046000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1046000 -8978.1931 -8978.1931 -9120.9669 -9120.9669 276.20543 276.20543 92043.032 92043.032 -988.38667 -988.38667 1047000 -8975.0289 -8975.0289 -9119.5014 -9119.5014 279.49175 279.49175 92100.021 92100.021 -1200.81 -1200.81 Loop time of 22.0944 on 1 procs for 1000 steps with 4000 atoms Performance: 3.910 ns/day, 6.137 hours/ns, 45.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.865 | 21.865 | 21.865 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046693 | 0.046693 | 0.046693 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1627 | 0.1627 | 0.1627 | 0.0 | 0.74 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568350 ave 568350 max 568350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568350 Ave neighs/atom = 142.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197982257011, Press = 0.871718917993991 Setting up Verlet run ... Unit style : metal Current step : 1047000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1047000 -8975.0289 -8975.0289 -9119.5014 -9119.5014 279.49175 279.49175 92100.021 92100.021 -1200.81 -1200.81 1048000 -8980.5516 -8980.5516 -9122.2779 -9122.2779 274.17925 274.17925 92150.643 92150.643 -2859.0709 -2859.0709 Loop time of 21.6209 on 1 procs for 1000 steps with 4000 atoms Performance: 3.996 ns/day, 6.006 hours/ns, 46.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.395 | 21.395 | 21.395 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045831 | 0.045831 | 0.045831 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15956 | 0.15956 | 0.15956 | 0.0 | 0.74 Other | | 0.02005 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568024 ave 568024 max 568024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568024 Ave neighs/atom = 142.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196930023886, Press = 0.865509037538164 Setting up Verlet run ... Unit style : metal Current step : 1048000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1048000 -8980.5516 -8980.5516 -9122.2779 -9122.2779 274.17925 274.17925 92150.643 92150.643 -2859.0709 -2859.0709 1049000 -8983.425 -8983.425 -9123.1622 -9123.1622 270.33115 270.33115 92067.767 92067.767 -451.03933 -451.03933 Loop time of 21.7419 on 1 procs for 1000 steps with 4000 atoms Performance: 3.974 ns/day, 6.039 hours/ns, 45.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.496 | 21.496 | 21.496 | 0.0 | 98.87 Neigh | 0.018333 | 0.018333 | 0.018333 | 0.0 | 0.08 Comm | 0.046119 | 0.046119 | 0.046119 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.74 Other | | 0.02018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568364 ave 568364 max 568364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568364 Ave neighs/atom = 142.091 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.196166945232, Press = 0.867901527539681 Setting up Verlet run ... Unit style : metal Current step : 1049000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1049000 -8983.425 -8983.425 -9123.1622 -9123.1622 270.33115 270.33115 92067.767 92067.767 -451.03933 -451.03933 1050000 -8978.1813 -8978.1813 -9122.6007 -9122.6007 279.38897 279.38897 92131.038 92131.038 -2522.0878 -2522.0878 Loop time of 21.2033 on 1 procs for 1000 steps with 4000 atoms Performance: 4.075 ns/day, 5.890 hours/ns, 47.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.978 | 20.978 | 20.978 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045538 | 0.045538 | 0.045538 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16009 | 0.16009 | 0.16009 | 0.0 | 0.76 Other | | 0.01994 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568176 ave 568176 max 568176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568176 Ave neighs/atom = 142.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194448422349, Press = 0.880075407056329 Setting up Verlet run ... Unit style : metal Current step : 1050000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1050000 -8978.1813 -8978.1813 -9122.6007 -9122.6007 279.38897 279.38897 92131.038 92131.038 -2522.0878 -2522.0878 1051000 -8985.9139 -8985.9139 -9120.8393 -9120.8393 261.02244 261.02244 92116.745 92116.745 -1763.265 -1763.265 Loop time of 21.0987 on 1 procs for 1000 steps with 4000 atoms Performance: 4.095 ns/day, 5.861 hours/ns, 47.396 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.877 | 20.877 | 20.877 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045229 | 0.045229 | 0.045229 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15623 | 0.15623 | 0.15623 | 0.0 | 0.74 Other | | 0.01971 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567846 ave 567846 max 567846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567846 Ave neighs/atom = 141.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193026052217, Press = 0.867477673912897 Setting up Verlet run ... Unit style : metal Current step : 1051000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1051000 -8985.9139 -8985.9139 -9120.8393 -9120.8393 261.02244 261.02244 92116.745 92116.745 -1763.265 -1763.265 1052000 -8978.2915 -8978.2915 -9120.5629 -9120.5629 275.23381 275.23381 92106.886 92106.886 1011.023 1011.023 Loop time of 21.0718 on 1 procs for 1000 steps with 4000 atoms Performance: 4.100 ns/day, 5.853 hours/ns, 47.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.849 | 20.849 | 20.849 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045519 | 0.045519 | 0.045519 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15718 | 0.15718 | 0.15718 | 0.0 | 0.75 Other | | 0.01977 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567794 ave 567794 max 567794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567794 Ave neighs/atom = 141.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192012953002, Press = 0.872935839819738 Setting up Verlet run ... Unit style : metal Current step : 1052000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1052000 -8978.2915 -8978.2915 -9120.5629 -9120.5629 275.23381 275.23381 92106.886 92106.886 1011.023 1011.023 1053000 -8975.6527 -8975.6527 -9117.1109 -9117.1109 273.66037 273.66037 92122.534 92122.534 -1305.5454 -1305.5454 Loop time of 21.48 on 1 procs for 1000 steps with 4000 atoms Performance: 4.022 ns/day, 5.967 hours/ns, 46.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.256 | 21.256 | 21.256 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045849 | 0.045849 | 0.045849 | 0.0 | 0.21 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.15798 | 0.15798 | 0.15798 | 0.0 | 0.74 Other | | 0.02008 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567902 ave 567902 max 567902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567902 Ave neighs/atom = 141.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191970687852, Press = 0.866324663540347 Setting up Verlet run ... Unit style : metal Current step : 1053000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1053000 -8975.6527 -8975.6527 -9117.1109 -9117.1109 273.66037 273.66037 92122.534 92122.534 -1305.5454 -1305.5454 1054000 -8980.1947 -8980.1947 -9120.0079 -9120.0079 270.47805 270.47805 92038.327 92038.327 -1715.6922 -1715.6922 Loop time of 21.3574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.045 ns/day, 5.933 hours/ns, 46.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.134 | 21.134 | 21.134 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045959 | 0.045959 | 0.045959 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15745 | 0.15745 | 0.15745 | 0.0 | 0.74 Other | | 0.01978 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567960 ave 567960 max 567960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567960 Ave neighs/atom = 141.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.1932832578, Press = 0.87783072476252 Setting up Verlet run ... Unit style : metal Current step : 1054000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1054000 -8980.1947 -8980.1947 -9120.0079 -9120.0079 270.47805 270.47805 92038.327 92038.327 -1715.6922 -1715.6922 1055000 -8977.4719 -8977.4719 -9120.6757 -9120.6757 277.03761 277.03761 92082.513 92082.513 2545.4929 2545.4929 Loop time of 20.9435 on 1 procs for 1000 steps with 4000 atoms Performance: 4.125 ns/day, 5.818 hours/ns, 47.748 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.722 | 20.722 | 20.722 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045494 | 0.045494 | 0.045494 | 0.0 | 0.22 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.15635 | 0.15635 | 0.15635 | 0.0 | 0.75 Other | | 0.01986 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568448 ave 568448 max 568448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568448 Ave neighs/atom = 142.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193533656834, Press = 0.874432956548192 Setting up Verlet run ... Unit style : metal Current step : 1055000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1055000 -8977.4719 -8977.4719 -9120.6757 -9120.6757 277.03761 277.03761 92082.513 92082.513 2545.4929 2545.4929 1056000 -8983.2842 -8983.2842 -9122.8562 -9122.8562 270.01149 270.01149 92095.788 92095.788 -570.13515 -570.13515 Loop time of 21.5679 on 1 procs for 1000 steps with 4000 atoms Performance: 4.006 ns/day, 5.991 hours/ns, 46.365 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.345 | 21.345 | 21.345 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045748 | 0.045748 | 0.045748 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15733 | 0.15733 | 0.15733 | 0.0 | 0.73 Other | | 0.01989 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568006 ave 568006 max 568006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568006 Ave neighs/atom = 142.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19336498746, Press = 0.847332651134965 Setting up Verlet run ... Unit style : metal Current step : 1056000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1056000 -8983.2842 -8983.2842 -9122.8562 -9122.8562 270.01149 270.01149 92095.788 92095.788 -570.13515 -570.13515 1057000 -8978.7999 -8978.7999 -9122.335 -9122.335 277.67831 277.67831 92080.554 92080.554 -1352.1337 -1352.1337 Loop time of 21.1086 on 1 procs for 1000 steps with 4000 atoms Performance: 4.093 ns/day, 5.863 hours/ns, 47.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.884 | 20.884 | 20.884 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045655 | 0.045655 | 0.045655 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15906 | 0.15906 | 0.15906 | 0.0 | 0.75 Other | | 0.01979 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568056 ave 568056 max 568056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568056 Ave neighs/atom = 142.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193200084891, Press = 0.867457459678464 Setting up Verlet run ... Unit style : metal Current step : 1057000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1057000 -8978.7999 -8978.7999 -9122.335 -9122.335 277.67831 277.67831 92080.554 92080.554 -1352.1337 -1352.1337 1058000 -8982.0125 -8982.0125 -9120.5082 -9120.5082 267.92932 267.92932 92072.628 92072.628 -2601.4885 -2601.4885 Loop time of 21.439 on 1 procs for 1000 steps with 4000 atoms Performance: 4.030 ns/day, 5.955 hours/ns, 46.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.216 | 21.216 | 21.216 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045707 | 0.045707 | 0.045707 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15727 | 0.15727 | 0.15727 | 0.0 | 0.73 Other | | 0.02014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568204 ave 568204 max 568204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568204 Ave neighs/atom = 142.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193568178421, Press = 0.853978537849049 Setting up Verlet run ... Unit style : metal Current step : 1058000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1058000 -8982.0125 -8982.0125 -9120.5082 -9120.5082 267.92932 267.92932 92072.628 92072.628 -2601.4885 -2601.4885 1059000 -8976.4982 -8976.4982 -9121.5621 -9121.5621 280.63593 280.63593 92114.671 92114.671 -2522.5378 -2522.5378 Loop time of 21.2682 on 1 procs for 1000 steps with 4000 atoms Performance: 4.062 ns/day, 5.908 hours/ns, 47.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.046 | 21.046 | 21.046 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045283 | 0.045283 | 0.045283 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15716 | 0.15716 | 0.15716 | 0.0 | 0.74 Other | | 0.01985 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568232 ave 568232 max 568232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568232 Ave neighs/atom = 142.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193575181727, Press = 0.849049158476942 Setting up Verlet run ... Unit style : metal Current step : 1059000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1059000 -8976.4982 -8976.4982 -9121.5621 -9121.5621 280.63593 280.63593 92114.671 92114.671 -2522.5378 -2522.5378 1060000 -8981.4415 -8981.4415 -9120.8433 -9120.8433 269.68226 269.68226 92196.589 92196.589 -988.45532 -988.45532 Loop time of 21.4367 on 1 procs for 1000 steps with 4000 atoms Performance: 4.030 ns/day, 5.955 hours/ns, 46.649 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.213 | 21.213 | 21.213 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045803 | 0.045803 | 0.045803 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1583 | 0.1583 | 0.1583 | 0.0 | 0.74 Other | | 0.01995 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568010 ave 568010 max 568010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568010 Ave neighs/atom = 142.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193852694513, Press = 0.858904476897755 Setting up Verlet run ... Unit style : metal Current step : 1060000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1060000 -8981.4415 -8981.4415 -9120.8433 -9120.8433 269.68226 269.68226 92196.589 92196.589 -988.45532 -988.45532 1061000 -8983.4179 -8983.4179 -9123.0276 -9123.0276 270.08438 270.08438 92141.77 92141.77 -1749.3475 -1749.3475 Loop time of 21.5604 on 1 procs for 1000 steps with 4000 atoms Performance: 4.007 ns/day, 5.989 hours/ns, 46.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.336 | 21.336 | 21.336 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04614 | 0.04614 | 0.04614 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15846 | 0.15846 | 0.15846 | 0.0 | 0.73 Other | | 0.0201 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567336 ave 567336 max 567336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567336 Ave neighs/atom = 141.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194124922008, Press = 0.87696646220124 Setting up Verlet run ... Unit style : metal Current step : 1061000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1061000 -8983.4179 -8983.4179 -9123.0276 -9123.0276 270.08438 270.08438 92141.77 92141.77 -1749.3475 -1749.3475 1062000 -8977.9621 -8977.9621 -9120.2476 -9120.2476 275.26095 275.26095 92136.575 92136.575 2515.1948 2515.1948 Loop time of 21.2108 on 1 procs for 1000 steps with 4000 atoms Performance: 4.073 ns/day, 5.892 hours/ns, 47.146 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.989 | 20.989 | 20.989 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045392 | 0.045392 | 0.045392 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15628 | 0.15628 | 0.15628 | 0.0 | 0.74 Other | | 0.01978 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567588 ave 567588 max 567588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567588 Ave neighs/atom = 141.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193615625659, Press = 0.87199452381057 Setting up Verlet run ... Unit style : metal Current step : 1062000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1062000 -8977.9621 -8977.9621 -9120.2476 -9120.2476 275.26095 275.26095 92136.575 92136.575 2515.1948 2515.1948 1063000 -8981.5045 -8981.5045 -9119.6944 -9119.6944 267.33773 267.33773 92138.381 92138.381 -2420.5231 -2420.5231 Loop time of 21.5451 on 1 procs for 1000 steps with 4000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.414 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.321 | 21.321 | 21.321 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045522 | 0.045522 | 0.045522 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.74 Other | | 0.01979 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568002 ave 568002 max 568002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568002 Ave neighs/atom = 142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193280011939, Press = 0.846793452488351 Setting up Verlet run ... Unit style : metal Current step : 1063000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1063000 -8981.5045 -8981.5045 -9119.6944 -9119.6944 267.33773 267.33773 92138.381 92138.381 -2420.5231 -2420.5231 1064000 -8979.742 -8979.742 -9121.1987 -9121.1987 273.65758 273.65758 92116.267 92116.267 2268.054 2268.054 Loop time of 21.269 on 1 procs for 1000 steps with 4000 atoms Performance: 4.062 ns/day, 5.908 hours/ns, 47.017 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.046 | 21.046 | 21.046 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045885 | 0.045885 | 0.045885 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15703 | 0.15703 | 0.15703 | 0.0 | 0.74 Other | | 0.01969 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567920 ave 567920 max 567920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567920 Ave neighs/atom = 141.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193721662926, Press = 0.862965371633624 Setting up Verlet run ... Unit style : metal Current step : 1064000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1064000 -8979.742 -8979.742 -9121.1987 -9121.1987 273.65758 273.65758 92116.267 92116.267 2268.054 2268.054 1065000 -8973.2018 -8973.2018 -9117.4779 -9117.4779 279.11187 279.11187 92117.203 92117.203 -1981.3894 -1981.3894 Loop time of 21.4893 on 1 procs for 1000 steps with 4000 atoms Performance: 4.021 ns/day, 5.969 hours/ns, 46.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.265 | 21.265 | 21.265 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045964 | 0.045964 | 0.045964 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15858 | 0.15858 | 0.15858 | 0.0 | 0.74 Other | | 0.01997 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568238 ave 568238 max 568238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568238 Ave neighs/atom = 142.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194585723924, Press = 0.866887774520514 Setting up Verlet run ... Unit style : metal Current step : 1065000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1065000 -8973.2018 -8973.2018 -9117.4779 -9117.4779 279.11187 279.11187 92117.203 92117.203 -1981.3894 -1981.3894 1066000 -8980.6759 -8980.6759 -9122.397 -9122.397 274.16904 274.16904 92088.452 92088.452 1238.3505 1238.3505 Loop time of 21.1344 on 1 procs for 1000 steps with 4000 atoms Performance: 4.088 ns/day, 5.871 hours/ns, 47.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.894 | 20.894 | 20.894 | 0.0 | 98.86 Neigh | 0.018452 | 0.018452 | 0.018452 | 0.0 | 0.09 Comm | 0.045608 | 0.045608 | 0.045608 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15627 | 0.15627 | 0.15627 | 0.0 | 0.74 Other | | 0.01959 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567628 ave 567628 max 567628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567628 Ave neighs/atom = 141.907 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.194850582122, Press = 0.865726483090296 Setting up Verlet run ... Unit style : metal Current step : 1066000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1066000 -8980.6759 -8980.6759 -9122.397 -9122.397 274.16904 274.16904 92088.452 92088.452 1238.3505 1238.3505 1067000 -8981.5879 -8981.5879 -9123.5088 -9123.5088 274.55553 274.55553 92167.646 92167.646 -1939.8157 -1939.8157 Loop time of 20.4275 on 1 procs for 1000 steps with 4000 atoms Performance: 4.230 ns/day, 5.674 hours/ns, 48.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.209 | 20.209 | 20.209 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044834 | 0.044834 | 0.044834 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15429 | 0.15429 | 0.15429 | 0.0 | 0.76 Other | | 0.01939 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568118 ave 568118 max 568118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568118 Ave neighs/atom = 142.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193211525137, Press = 0.8683994457535 Setting up Verlet run ... Unit style : metal Current step : 1067000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1067000 -8981.5879 -8981.5879 -9123.5088 -9123.5088 274.55553 274.55553 92167.646 92167.646 -1939.8157 -1939.8157 1068000 -8982.7658 -8982.7658 -9122.5472 -9122.5472 270.41648 270.41648 92173.945 92173.945 -1493.0104 -1493.0104 Loop time of 20.9333 on 1 procs for 1000 steps with 4000 atoms Performance: 4.127 ns/day, 5.815 hours/ns, 47.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.712 | 20.712 | 20.712 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04538 | 0.04538 | 0.04538 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15585 | 0.15585 | 0.15585 | 0.0 | 0.74 Other | | 0.0197 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567738 ave 567738 max 567738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567738 Ave neighs/atom = 141.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192380019594, Press = 0.850296109729228 Setting up Verlet run ... Unit style : metal Current step : 1068000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1068000 -8982.7658 -8982.7658 -9122.5472 -9122.5472 270.41648 270.41648 92173.945 92173.945 -1493.0104 -1493.0104 1069000 -8981.8333 -8981.8333 -9121.6269 -9121.6269 270.44003 270.44003 92179.934 92179.934 907.50982 907.50982 Loop time of 20.4629 on 1 procs for 1000 steps with 4000 atoms Performance: 4.222 ns/day, 5.684 hours/ns, 48.869 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.245 | 20.245 | 20.245 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044635 | 0.044635 | 0.044635 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15364 | 0.15364 | 0.15364 | 0.0 | 0.75 Other | | 0.01937 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567466 ave 567466 max 567466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567466 Ave neighs/atom = 141.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190948660478, Press = 0.862979243378177 Setting up Verlet run ... Unit style : metal Current step : 1069000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1069000 -8981.8333 -8981.8333 -9121.6269 -9121.6269 270.44003 270.44003 92179.934 92179.934 907.50982 907.50982 1070000 -8983.4702 -8983.4702 -9122.6971 -9122.6971 269.34387 269.34387 92142.879 92142.879 -990.45991 -990.45991 Loop time of 21.3089 on 1 procs for 1000 steps with 4000 atoms Performance: 4.055 ns/day, 5.919 hours/ns, 46.929 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.086 | 21.086 | 21.086 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045645 | 0.045645 | 0.045645 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.74 Other | | 0.02046 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567272 ave 567272 max 567272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567272 Ave neighs/atom = 141.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190900528504, Press = 0.852152432008483 Setting up Verlet run ... Unit style : metal Current step : 1070000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1070000 -8983.4702 -8983.4702 -9122.6971 -9122.6971 269.34387 269.34387 92142.879 92142.879 -990.45991 -990.45991 1071000 -8973.9766 -8973.9766 -9116.6285 -9116.6285 275.96969 275.96969 92227.365 92227.365 -1868.383 -1868.383 Loop time of 20.4761 on 1 procs for 1000 steps with 4000 atoms Performance: 4.220 ns/day, 5.688 hours/ns, 48.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.258 | 20.258 | 20.258 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04477 | 0.04477 | 0.04477 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15454 | 0.15454 | 0.15454 | 0.0 | 0.75 Other | | 0.01924 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567676 ave 567676 max 567676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567676 Ave neighs/atom = 141.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191297465228, Press = 0.85904688548516 Setting up Verlet run ... Unit style : metal Current step : 1071000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1071000 -8973.9766 -8973.9766 -9116.6285 -9116.6285 275.96969 275.96969 92227.365 92227.365 -1868.383 -1868.383 1072000 -8982.4341 -8982.4341 -9124.8444 -9124.8444 275.50249 275.50249 92164.729 92164.729 344.67385 344.67385 Loop time of 20.2219 on 1 procs for 1000 steps with 4000 atoms Performance: 4.273 ns/day, 5.617 hours/ns, 49.451 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.006 | 20.006 | 20.006 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044328 | 0.044328 | 0.044328 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.76 Other | | 0.01912 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567184 ave 567184 max 567184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567184 Ave neighs/atom = 141.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192291985698, Press = 0.835221342519526 Setting up Verlet run ... Unit style : metal Current step : 1072000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1072000 -8982.4341 -8982.4341 -9124.8444 -9124.8444 275.50249 275.50249 92164.729 92164.729 344.67385 344.67385 1073000 -8979.3471 -8979.3471 -9121.5985 -9121.5985 275.195 275.195 92131.44 92131.44 1212.7417 1212.7417 Loop time of 20.1979 on 1 procs for 1000 steps with 4000 atoms Performance: 4.278 ns/day, 5.611 hours/ns, 49.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.981 | 19.981 | 19.981 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044778 | 0.044778 | 0.044778 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.76 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567318 ave 567318 max 567318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567318 Ave neighs/atom = 141.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192216093312, Press = 0.861436713355818 Setting up Verlet run ... Unit style : metal Current step : 1073000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1073000 -8979.3471 -8979.3471 -9121.5985 -9121.5985 275.195 275.195 92131.44 92131.44 1212.7417 1212.7417 1074000 -8981.3622 -8981.3622 -9121.6929 -9121.6929 271.47925 271.47925 92215.433 92215.433 1138.1325 1138.1325 Loop time of 21.3705 on 1 procs for 1000 steps with 4000 atoms Performance: 4.043 ns/day, 5.936 hours/ns, 46.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.148 | 21.148 | 21.148 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045873 | 0.045873 | 0.045873 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.73 Other | | 0.01969 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567794 ave 567794 max 567794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567794 Ave neighs/atom = 141.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193935079648, Press = 0.858250161659689 Setting up Verlet run ... Unit style : metal Current step : 1074000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1074000 -8981.3622 -8981.3622 -9121.6929 -9121.6929 271.47925 271.47925 92215.433 92215.433 1138.1325 1138.1325 1075000 -8975.5556 -8975.5556 -9120.6175 -9120.6175 280.63213 280.63213 92099.761 92099.761 493.17834 493.17834 Loop time of 20.2838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.260 ns/day, 5.634 hours/ns, 49.301 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.067 | 20.067 | 20.067 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044536 | 0.044536 | 0.044536 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.75 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567296 ave 567296 max 567296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567296 Ave neighs/atom = 141.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19450079567, Press = 0.828846410644655 Setting up Verlet run ... Unit style : metal Current step : 1075000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1075000 -8975.5556 -8975.5556 -9120.6175 -9120.6175 280.63213 280.63213 92099.761 92099.761 493.17834 493.17834 1076000 -8983.9728 -8983.9728 -9123.6849 -9123.6849 270.28255 270.28255 92160.496 92160.496 456.83336 456.83336 Loop time of 20.021 on 1 procs for 1000 steps with 4000 atoms Performance: 4.315 ns/day, 5.561 hours/ns, 49.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.787 | 19.787 | 19.787 | 0.0 | 98.83 Neigh | 0.018267 | 0.018267 | 0.018267 | 0.0 | 0.09 Comm | 0.044672 | 0.044672 | 0.044672 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.76 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567964 ave 567964 max 567964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567964 Ave neighs/atom = 141.991 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.194739609391, Press = 0.850678071389615 Setting up Verlet run ... Unit style : metal Current step : 1076000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1076000 -8983.9728 -8983.9728 -9123.6849 -9123.6849 270.28255 270.28255 92160.496 92160.496 456.83336 456.83336 1077000 -8981.1329 -8981.1329 -9120.558 -9120.558 269.72741 269.72741 92243.06 92243.06 740.2811 740.2811 Loop time of 20.9372 on 1 procs for 1000 steps with 4000 atoms Performance: 4.127 ns/day, 5.816 hours/ns, 47.762 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.717 | 20.717 | 20.717 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045386 | 0.045386 | 0.045386 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15546 | 0.15546 | 0.15546 | 0.0 | 0.74 Other | | 0.01963 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567452 ave 567452 max 567452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567452 Ave neighs/atom = 141.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195020319993, Press = 0.842465274020184 Setting up Verlet run ... Unit style : metal Current step : 1077000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1077000 -8981.1329 -8981.1329 -9120.558 -9120.558 269.72741 269.72741 92243.06 92243.06 740.2811 740.2811 1078000 -8983.7873 -8983.7873 -9122.5339 -9122.5339 268.41472 268.41472 92111.284 92111.284 38.566083 38.566083 Loop time of 21.0727 on 1 procs for 1000 steps with 4000 atoms Performance: 4.100 ns/day, 5.854 hours/ns, 47.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.852 | 20.852 | 20.852 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045511 | 0.045511 | 0.045511 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15607 | 0.15607 | 0.15607 | 0.0 | 0.74 Other | | 0.01954 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567116 ave 567116 max 567116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567116 Ave neighs/atom = 141.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193244987245, Press = 0.85783299168685 Setting up Verlet run ... Unit style : metal Current step : 1078000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1078000 -8983.7873 -8983.7873 -9122.5339 -9122.5339 268.41472 268.41472 92111.284 92111.284 38.566083 38.566083 1079000 -8979.7683 -8979.7683 -9121.0382 -9121.0382 273.2961 273.2961 92076.348 92076.348 1878.8096 1878.8096 Loop time of 21.1829 on 1 procs for 1000 steps with 4000 atoms Performance: 4.079 ns/day, 5.884 hours/ns, 47.208 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.961 | 20.961 | 20.961 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045407 | 0.045407 | 0.045407 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15635 | 0.15635 | 0.15635 | 0.0 | 0.74 Other | | 0.0197 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567938 ave 567938 max 567938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567938 Ave neighs/atom = 141.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193258393093, Press = 0.869608322925919 Setting up Verlet run ... Unit style : metal Current step : 1079000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1079000 -8979.7683 -8979.7683 -9121.0382 -9121.0382 273.2961 273.2961 92076.348 92076.348 1878.8096 1878.8096 1080000 -8980.6854 -8980.6854 -9123.3273 -9123.3273 275.95032 275.95032 92131.352 92131.352 800.68881 800.68881 Loop time of 20.5293 on 1 procs for 1000 steps with 4000 atoms Performance: 4.209 ns/day, 5.703 hours/ns, 48.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.31 | 20.31 | 20.31 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044799 | 0.044799 | 0.044799 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.75 Other | | 0.01948 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568236 ave 568236 max 568236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568236 Ave neighs/atom = 142.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19343711918, Press = 0.857796976586283 Setting up Verlet run ... Unit style : metal Current step : 1080000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1080000 -8980.6854 -8980.6854 -9123.3273 -9123.3273 275.95032 275.95032 92131.352 92131.352 800.68881 800.68881 1081000 -8984.4687 -8984.4687 -9124.3127 -9124.3127 270.53766 270.53766 92130.654 92130.654 400.34441 400.34441 Loop time of 20.1898 on 1 procs for 1000 steps with 4000 atoms Performance: 4.279 ns/day, 5.608 hours/ns, 49.530 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.954 | 19.954 | 19.954 | 0.0 | 98.83 Neigh | 0.016629 | 0.016629 | 0.016629 | 0.0 | 0.08 Comm | 0.044474 | 0.044474 | 0.044474 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.76 Other | | 0.02146 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567626 ave 567626 max 567626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567626 Ave neighs/atom = 141.906 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.191812533439, Press = 0.829450236939832 Setting up Verlet run ... Unit style : metal Current step : 1081000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1081000 -8984.4687 -8984.4687 -9124.3127 -9124.3127 270.53766 270.53766 92130.654 92130.654 400.34441 400.34441 1082000 -8984.4756 -8984.4756 -9125.1333 -9125.1333 272.112 272.112 92060.743 92060.743 1877.5314 1877.5314 Loop time of 19.9864 on 1 procs for 1000 steps with 4000 atoms Performance: 4.323 ns/day, 5.552 hours/ns, 50.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.772 | 19.772 | 19.772 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04412 | 0.04412 | 0.04412 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.76 Other | | 0.01891 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567624 ave 567624 max 567624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567624 Ave neighs/atom = 141.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191582827516, Press = 0.852544902639296 Setting up Verlet run ... Unit style : metal Current step : 1082000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1082000 -8984.4756 -8984.4756 -9125.1333 -9125.1333 272.112 272.112 92060.743 92060.743 1877.5314 1877.5314 1083000 -8981.4917 -8981.4917 -9122.4496 -9122.4496 272.69249 272.69249 92160.818 92160.818 -1567.0565 -1567.0565 Loop time of 20.6789 on 1 procs for 1000 steps with 4000 atoms Performance: 4.178 ns/day, 5.744 hours/ns, 48.359 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.441 | 20.441 | 20.441 | 0.0 | 98.85 Neigh | 0.018747 | 0.018747 | 0.018747 | 0.0 | 0.09 Comm | 0.044929 | 0.044929 | 0.044929 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15461 | 0.15461 | 0.15461 | 0.0 | 0.75 Other | | 0.01956 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567720 ave 567720 max 567720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567720 Ave neighs/atom = 141.93 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.192114756973, Press = 0.839076614182696 Setting up Verlet run ... Unit style : metal Current step : 1083000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1083000 -8981.4917 -8981.4917 -9122.4496 -9122.4496 272.69249 272.69249 92160.818 92160.818 -1567.0565 -1567.0565 1084000 -8984.0108 -8984.0108 -9124.0957 -9124.0957 271.00365 271.00365 92106.776 92106.776 121.55921 121.55921 Loop time of 21.1268 on 1 procs for 1000 steps with 4000 atoms Performance: 4.090 ns/day, 5.869 hours/ns, 47.333 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.905 | 20.905 | 20.905 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04561 | 0.04561 | 0.04561 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15637 | 0.15637 | 0.15637 | 0.0 | 0.74 Other | | 0.01981 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567428 ave 567428 max 567428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567428 Ave neighs/atom = 141.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193059129813, Press = 0.841530680932201 Setting up Verlet run ... Unit style : metal Current step : 1084000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1084000 -8984.0108 -8984.0108 -9124.0957 -9124.0957 271.00365 271.00365 92106.776 92106.776 121.55921 121.55921 1085000 -8978.5993 -8978.5993 -9122.0089 -9122.0089 277.43547 277.43547 92112.943 92112.943 3362.1786 3362.1786 Loop time of 20.2631 on 1 procs for 1000 steps with 4000 atoms Performance: 4.264 ns/day, 5.629 hours/ns, 49.351 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.046 | 20.046 | 20.046 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044619 | 0.044619 | 0.044619 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1531 | 0.1531 | 0.1531 | 0.0 | 0.76 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567792 ave 567792 max 567792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567792 Ave neighs/atom = 141.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193788245628, Press = 0.822251835010491 Setting up Verlet run ... Unit style : metal Current step : 1085000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1085000 -8978.5993 -8978.5993 -9122.0089 -9122.0089 277.43547 277.43547 92112.943 92112.943 3362.1786 3362.1786 1086000 -8979.1429 -8979.1429 -9122.91 -9122.91 278.12716 278.12716 92155.079 92155.079 -1820.3863 -1820.3863 Loop time of 20.3689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.242 ns/day, 5.658 hours/ns, 49.094 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.151 | 20.151 | 20.151 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044873 | 0.044873 | 0.044873 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15329 | 0.15329 | 0.15329 | 0.0 | 0.75 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568024 ave 568024 max 568024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568024 Ave neighs/atom = 142.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193789133709, Press = 0.828781161277477 Setting up Verlet run ... Unit style : metal Current step : 1086000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1086000 -8979.1429 -8979.1429 -9122.91 -9122.91 278.12716 278.12716 92155.079 92155.079 -1820.3863 -1820.3863 1087000 -8984.2501 -8984.2501 -9122.9829 -9122.9829 268.38788 268.38788 92239.942 92239.942 -2029.7307 -2029.7307 Loop time of 20.6672 on 1 procs for 1000 steps with 4000 atoms Performance: 4.181 ns/day, 5.741 hours/ns, 48.386 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.448 | 20.448 | 20.448 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04515 | 0.04515 | 0.04515 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15458 | 0.15458 | 0.15458 | 0.0 | 0.75 Other | | 0.0194 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567674 ave 567674 max 567674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567674 Ave neighs/atom = 141.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195091578944, Press = 0.843266526517359 Setting up Verlet run ... Unit style : metal Current step : 1087000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1087000 -8984.2501 -8984.2501 -9122.9829 -9122.9829 268.38788 268.38788 92239.942 92239.942 -2029.7307 -2029.7307 1088000 -8982.7709 -8982.7709 -9123.62 -9123.62 272.48215 272.48215 92182.151 92182.151 1852.8476 1852.8476 Loop time of 20.292 on 1 procs for 1000 steps with 4000 atoms Performance: 4.258 ns/day, 5.637 hours/ns, 49.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.075 | 20.075 | 20.075 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044576 | 0.044576 | 0.044576 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15274 | 0.15274 | 0.15274 | 0.0 | 0.75 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567310 ave 567310 max 567310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567310 Ave neighs/atom = 141.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195765371133, Press = 0.853809111433353 Setting up Verlet run ... Unit style : metal Current step : 1088000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1088000 -8982.7709 -8982.7709 -9123.62 -9123.62 272.48215 272.48215 92182.151 92182.151 1852.8476 1852.8476 1089000 -8983.2964 -8983.2964 -9126.1822 -9126.1822 276.4222 276.4222 92164.095 92164.095 -874.66481 -874.66481 Loop time of 20.3971 on 1 procs for 1000 steps with 4000 atoms Performance: 4.236 ns/day, 5.666 hours/ns, 49.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.179 | 20.179 | 20.179 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044851 | 0.044851 | 0.044851 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.76 Other | | 0.01951 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567474 ave 567474 max 567474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567474 Ave neighs/atom = 141.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197011988579, Press = 0.83135050988095 Setting up Verlet run ... Unit style : metal Current step : 1089000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1089000 -8983.2964 -8983.2964 -9126.1822 -9126.1822 276.4222 276.4222 92164.095 92164.095 -874.66481 -874.66481 1090000 -8978.5813 -8978.5813 -9121.3298 -9121.3298 276.15675 276.15675 92151.219 92151.219 1140.8551 1140.8551 Loop time of 20.4988 on 1 procs for 1000 steps with 4000 atoms Performance: 4.215 ns/day, 5.694 hours/ns, 48.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.28 | 20.28 | 20.28 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045132 | 0.045132 | 0.045132 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15387 | 0.15387 | 0.15387 | 0.0 | 0.75 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567552 ave 567552 max 567552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567552 Ave neighs/atom = 141.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197026048571, Press = 0.845631610603462 Setting up Verlet run ... Unit style : metal Current step : 1090000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1090000 -8978.5813 -8978.5813 -9121.3298 -9121.3298 276.15675 276.15675 92151.219 92151.219 1140.8551 1140.8551 1091000 -8984.4452 -8984.4452 -9126.0726 -9126.0726 273.98772 273.98772 92186.193 92186.193 -231.70341 -231.70341 Loop time of 21.0246 on 1 procs for 1000 steps with 4000 atoms Performance: 4.109 ns/day, 5.840 hours/ns, 47.563 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.791 | 20.791 | 20.791 | 0.0 | 98.89 Neigh | 0.013211 | 0.013211 | 0.013211 | 0.0 | 0.06 Comm | 0.045451 | 0.045451 | 0.045451 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15579 | 0.15579 | 0.15579 | 0.0 | 0.74 Other | | 0.01948 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567388 ave 567388 max 567388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567388 Ave neighs/atom = 141.847 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198161037097, Press = 0.825072868756939 Setting up Verlet run ... Unit style : metal Current step : 1091000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1091000 -8984.4452 -8984.4452 -9126.0726 -9126.0726 273.98772 273.98772 92186.193 92186.193 -231.70341 -231.70341 1092000 -8981.9843 -8981.9843 -9124.8344 -9124.8344 276.3533 276.3533 92160.884 92160.884 2102.211 2102.211 Loop time of 20.8843 on 1 procs for 1000 steps with 4000 atoms Performance: 4.137 ns/day, 5.801 hours/ns, 47.883 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.664 | 20.664 | 20.664 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04535 | 0.04535 | 0.04535 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15505 | 0.15505 | 0.15505 | 0.0 | 0.74 Other | | 0.01964 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567506 ave 567506 max 567506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567506 Ave neighs/atom = 141.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198344851542, Press = 0.842946665529227 Setting up Verlet run ... Unit style : metal Current step : 1092000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1092000 -8981.9843 -8981.9843 -9124.8344 -9124.8344 276.3533 276.3533 92160.884 92160.884 2102.211 2102.211 1093000 -8986.2937 -8986.2937 -9125.3278 -9125.3278 268.97088 268.97088 92264.855 92264.855 -225.10455 -225.10455 Loop time of 20.3415 on 1 procs for 1000 steps with 4000 atoms Performance: 4.247 ns/day, 5.650 hours/ns, 49.161 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.124 | 20.124 | 20.124 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044718 | 0.044718 | 0.044718 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15371 | 0.15371 | 0.15371 | 0.0 | 0.76 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567650 ave 567650 max 567650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567650 Ave neighs/atom = 141.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197330121106, Press = 0.832951144487895 Setting up Verlet run ... Unit style : metal Current step : 1093000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1093000 -8986.2937 -8986.2937 -9125.3278 -9125.3278 268.97088 268.97088 92264.855 92264.855 -225.10455 -225.10455 1094000 -8980.1456 -8980.1456 -9122.409 -9122.409 275.21822 275.21822 92233.214 92233.214 -980.34703 -980.34703 Loop time of 20.6027 on 1 procs for 1000 steps with 4000 atoms Performance: 4.194 ns/day, 5.723 hours/ns, 48.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.383 | 20.383 | 20.383 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045015 | 0.045015 | 0.045015 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15474 | 0.15474 | 0.15474 | 0.0 | 0.75 Other | | 0.01944 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566974 ave 566974 max 566974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566974 Ave neighs/atom = 141.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197810045917, Press = 0.82672733671267 Setting up Verlet run ... Unit style : metal Current step : 1094000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1094000 -8980.1456 -8980.1456 -9122.409 -9122.409 275.21822 275.21822 92233.214 92233.214 -980.34703 -980.34703 1095000 -8985.6812 -8985.6812 -9125.5938 -9125.5938 270.67048 270.67048 92183.638 92183.638 -1833.0407 -1833.0407 Loop time of 20.5791 on 1 procs for 1000 steps with 4000 atoms Performance: 4.198 ns/day, 5.716 hours/ns, 48.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.343 | 20.343 | 20.343 | 0.0 | 98.85 Neigh | 0.017423 | 0.017423 | 0.017423 | 0.0 | 0.08 Comm | 0.045017 | 0.045017 | 0.045017 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.75 Other | | 0.01945 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567816 ave 567816 max 567816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567816 Ave neighs/atom = 141.954 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198411691463, Press = 0.83111434710669 Setting up Verlet run ... Unit style : metal Current step : 1095000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1095000 -8985.6812 -8985.6812 -9125.5938 -9125.5938 270.67048 270.67048 92183.638 92183.638 -1833.0407 -1833.0407 1096000 -8977.5621 -8977.5621 -9122.6985 -9122.6985 280.77619 280.77619 92197.318 92197.318 -1142.9288 -1142.9288 Loop time of 20.8566 on 1 procs for 1000 steps with 4000 atoms Performance: 4.143 ns/day, 5.794 hours/ns, 47.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.622 | 20.622 | 20.622 | 0.0 | 98.88 Neigh | 0.013237 | 0.013237 | 0.013237 | 0.0 | 0.06 Comm | 0.045495 | 0.045495 | 0.045495 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1558 | 0.1558 | 0.1558 | 0.0 | 0.75 Other | | 0.01962 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568036 ave 568036 max 568036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568036 Ave neighs/atom = 142.009 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.199060412487, Press = 0.827256821041531 Setting up Verlet run ... Unit style : metal Current step : 1096000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1096000 -8977.5621 -8977.5621 -9122.6985 -9122.6985 280.77619 280.77619 92197.318 92197.318 -1142.9288 -1142.9288 1097000 -8985.2883 -8985.2883 -9124.9386 -9124.9386 270.16284 270.16284 92190.833 92190.833 -388.36352 -388.36352 Loop time of 20.3879 on 1 procs for 1000 steps with 4000 atoms Performance: 4.238 ns/day, 5.663 hours/ns, 49.049 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.168 | 20.168 | 20.168 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044834 | 0.044834 | 0.044834 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15414 | 0.15414 | 0.15414 | 0.0 | 0.76 Other | | 0.02111 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567488 ave 567488 max 567488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567488 Ave neighs/atom = 141.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199981626944, Press = 0.835687189850111 Setting up Verlet run ... Unit style : metal Current step : 1097000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1097000 -8985.2883 -8985.2883 -9124.9386 -9124.9386 270.16284 270.16284 92190.833 92190.833 -388.36352 -388.36352 1098000 -8981.1051 -8981.1051 -9123.4264 -9123.4264 275.33026 275.33026 92165.508 92165.508 2076.7616 2076.7616 Loop time of 20.8311 on 1 procs for 1000 steps with 4000 atoms Performance: 4.148 ns/day, 5.786 hours/ns, 48.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.611 | 20.611 | 20.611 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0453 | 0.0453 | 0.0453 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1555 | 0.1555 | 0.1555 | 0.0 | 0.75 Other | | 0.01952 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567520 ave 567520 max 567520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567520 Ave neighs/atom = 141.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200772917255, Press = 0.845391053379071 Setting up Verlet run ... Unit style : metal Current step : 1098000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1098000 -8981.1051 -8981.1051 -9123.4264 -9123.4264 275.33026 275.33026 92165.508 92165.508 2076.7616 2076.7616 1099000 -8983.5787 -8983.5787 -9125.9987 -9125.9987 275.52107 275.52107 92153.362 92153.362 -1013.8687 -1013.8687 Loop time of 20.247 on 1 procs for 1000 steps with 4000 atoms Performance: 4.267 ns/day, 5.624 hours/ns, 49.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.03 | 20.03 | 20.03 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044511 | 0.044511 | 0.044511 | 0.0 | 0.22 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.15285 | 0.15285 | 0.15285 | 0.0 | 0.75 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567906 ave 567906 max 567906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567906 Ave neighs/atom = 141.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200548824507, Press = 0.834552621072993 Setting up Verlet run ... Unit style : metal Current step : 1099000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1099000 -8983.5787 -8983.5787 -9125.9987 -9125.9987 275.52107 275.52107 92153.362 92153.362 -1013.8687 -1013.8687 1100000 -8982.8383 -8982.8383 -9123.4187 -9123.4187 271.96241 271.96241 92149.69 92149.69 1924.7779 1924.7779 Loop time of 20.5781 on 1 procs for 1000 steps with 4000 atoms Performance: 4.199 ns/day, 5.716 hours/ns, 48.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.36 | 20.36 | 20.36 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044759 | 0.044759 | 0.044759 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.75 Other | | 0.01939 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567616 ave 567616 max 567616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567616 Ave neighs/atom = 141.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201371468161, Press = 0.842990307767881 Setting up Verlet run ... Unit style : metal Current step : 1100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1100000 -8982.8383 -8982.8383 -9123.4187 -9123.4187 271.96241 271.96241 92149.69 92149.69 1924.7779 1924.7779 1101000 -8979.126 -8979.126 -9121.3913 -9121.3913 275.22189 275.22189 92159.301 92159.301 -1925.4198 -1925.4198 Loop time of 20.9427 on 1 procs for 1000 steps with 4000 atoms Performance: 4.126 ns/day, 5.817 hours/ns, 47.749 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.722 | 20.722 | 20.722 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045465 | 0.045465 | 0.045465 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15519 | 0.15519 | 0.15519 | 0.0 | 0.74 Other | | 0.01973 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567896 ave 567896 max 567896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567896 Ave neighs/atom = 141.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201982692615, Press = 0.819596782392256 Setting up Verlet run ... Unit style : metal Current step : 1101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1101000 -8979.126 -8979.126 -9121.3913 -9121.3913 275.22189 275.22189 92159.301 92159.301 -1925.4198 -1925.4198 1102000 -8985.3381 -8985.3381 -9124.2434 -9124.2434 268.72185 268.72185 92169.734 92169.734 2899.8985 2899.8985 Loop time of 20.4591 on 1 procs for 1000 steps with 4000 atoms Performance: 4.223 ns/day, 5.683 hours/ns, 48.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.242 | 20.242 | 20.242 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044818 | 0.044818 | 0.044818 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15342 | 0.15342 | 0.15342 | 0.0 | 0.75 Other | | 0.01929 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567852 ave 567852 max 567852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567852 Ave neighs/atom = 141.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203439704057, Press = 0.815999355785465 Setting up Verlet run ... Unit style : metal Current step : 1102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1102000 -8985.3381 -8985.3381 -9124.2434 -9124.2434 268.72185 268.72185 92169.734 92169.734 2899.8985 2899.8985 1103000 -8984.0061 -8984.0061 -9124.9861 -9124.9861 272.73552 272.73552 92211.742 92211.742 942.01608 942.01608 Loop time of 20.4165 on 1 procs for 1000 steps with 4000 atoms Performance: 4.232 ns/day, 5.671 hours/ns, 48.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.199 | 20.199 | 20.199 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044768 | 0.044768 | 0.044768 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.75 Other | | 0.01936 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567658 ave 567658 max 567658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567658 Ave neighs/atom = 141.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204431213643, Press = 0.822152948736853 Setting up Verlet run ... Unit style : metal Current step : 1103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1103000 -8984.0061 -8984.0061 -9124.9861 -9124.9861 272.73552 272.73552 92211.742 92211.742 942.01608 942.01608 1104000 -8987.178 -8987.178 -9125.2757 -9125.2757 267.15945 267.15945 92208.86 92208.86 1193.1989 1193.1989 Loop time of 20.5171 on 1 procs for 1000 steps with 4000 atoms Performance: 4.211 ns/day, 5.699 hours/ns, 48.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.298 | 20.298 | 20.298 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044615 | 0.044615 | 0.044615 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15446 | 0.15446 | 0.15446 | 0.0 | 0.75 Other | | 0.01963 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567330 ave 567330 max 567330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567330 Ave neighs/atom = 141.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204495558927, Press = 0.824509066333074 Setting up Verlet run ... Unit style : metal Current step : 1104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1104000 -8987.178 -8987.178 -9125.2757 -9125.2757 267.15945 267.15945 92208.86 92208.86 1193.1989 1193.1989 1105000 -8980.3246 -8980.3246 -9124.4327 -9124.4327 278.78689 278.78689 92187.634 92187.634 2574.5921 2574.5921 Loop time of 20.7816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.158 ns/day, 5.773 hours/ns, 48.119 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.561 | 20.561 | 20.561 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04513 | 0.04513 | 0.04513 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15567 | 0.15567 | 0.15567 | 0.0 | 0.75 Other | | 0.01958 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567392 ave 567392 max 567392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567392 Ave neighs/atom = 141.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203759757606, Press = 0.834109304832118 Setting up Verlet run ... Unit style : metal Current step : 1105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1105000 -8980.3246 -8980.3246 -9124.4327 -9124.4327 278.78689 278.78689 92187.634 92187.634 2574.5921 2574.5921 1106000 -8987.7043 -8987.7043 -9127.8048 -9127.8048 271.03398 271.03398 92186.665 92186.665 1631.7654 1631.7654 Loop time of 20.7294 on 1 procs for 1000 steps with 4000 atoms Performance: 4.168 ns/day, 5.758 hours/ns, 48.241 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.509 | 20.509 | 20.509 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045174 | 0.045174 | 0.045174 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.75 Other | | 0.01963 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567474 ave 567474 max 567474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567474 Ave neighs/atom = 141.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203565058713, Press = 0.836044763893758 Setting up Verlet run ... Unit style : metal Current step : 1106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1106000 -8987.7043 -8987.7043 -9127.8048 -9127.8048 271.03398 271.03398 92186.665 92186.665 1631.7654 1631.7654 1107000 -8982.1865 -8982.1865 -9126.266 -9126.266 278.73158 278.73158 92296.954 92296.954 -1573.2903 -1573.2903 Loop time of 20.9507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.124 ns/day, 5.820 hours/ns, 47.731 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.73 | 20.73 | 20.73 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045141 | 0.045141 | 0.045141 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1559 | 0.1559 | 0.1559 | 0.0 | 0.74 Other | | 0.01976 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567470 ave 567470 max 567470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567470 Ave neighs/atom = 141.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202148701784, Press = 0.82146406039327 Setting up Verlet run ... Unit style : metal Current step : 1107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1107000 -8982.1865 -8982.1865 -9126.266 -9126.266 278.73158 278.73158 92296.954 92296.954 -1573.2903 -1573.2903 1108000 -8986.1517 -8986.1517 -9128.4276 -9128.4276 275.24229 275.24229 92235.083 92235.083 -130.56429 -130.56429 Loop time of 20.488 on 1 procs for 1000 steps with 4000 atoms Performance: 4.217 ns/day, 5.691 hours/ns, 48.809 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.269 | 20.269 | 20.269 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045329 | 0.045329 | 0.045329 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.75 Other | | 0.01937 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566776 ave 566776 max 566776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566776 Ave neighs/atom = 141.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201418482, Press = 0.810028616967363 Setting up Verlet run ... Unit style : metal Current step : 1108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1108000 -8986.1517 -8986.1517 -9128.4276 -9128.4276 275.24229 275.24229 92235.083 92235.083 -130.56429 -130.56429 1109000 -8982.3899 -8982.3899 -9123.9518 -9123.9518 273.86097 273.86097 92169.405 92169.405 1399.7699 1399.7699 Loop time of 20.1735 on 1 procs for 1000 steps with 4000 atoms Performance: 4.283 ns/day, 5.604 hours/ns, 49.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.956 | 19.956 | 19.956 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044531 | 0.044531 | 0.044531 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15328 | 0.15328 | 0.15328 | 0.0 | 0.76 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567182 ave 567182 max 567182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567182 Ave neighs/atom = 141.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202494662139, Press = 0.807688817946663 Setting up Verlet run ... Unit style : metal Current step : 1109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1109000 -8982.3899 -8982.3899 -9123.9518 -9123.9518 273.86097 273.86097 92169.405 92169.405 1399.7699 1399.7699 1110000 -8981.5583 -8981.5583 -9125.3322 -9125.3322 278.14042 278.14042 92253.503 92253.503 -1131.3426 -1131.3426 Loop time of 20.5251 on 1 procs for 1000 steps with 4000 atoms Performance: 4.209 ns/day, 5.701 hours/ns, 48.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.306 | 20.306 | 20.306 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045085 | 0.045085 | 0.045085 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.75 Other | | 0.01936 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567424 ave 567424 max 567424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567424 Ave neighs/atom = 141.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202605659003, Press = 0.817178133029334 Setting up Verlet run ... Unit style : metal Current step : 1110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1110000 -8981.5583 -8981.5583 -9125.3322 -9125.3322 278.14042 278.14042 92253.503 92253.503 -1131.3426 -1131.3426 1111000 -8983.148 -8983.148 -9123.9829 -9123.9829 272.45451 272.45451 92220.187 92220.187 2170.2637 2170.2637 Loop time of 20.6765 on 1 procs for 1000 steps with 4000 atoms Performance: 4.179 ns/day, 5.743 hours/ns, 48.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.458 | 20.458 | 20.458 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044832 | 0.044832 | 0.044832 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.75 Other | | 0.01959 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567254 ave 567254 max 567254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567254 Ave neighs/atom = 141.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202936765449, Press = 0.830688470363785 Setting up Verlet run ... Unit style : metal Current step : 1111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1111000 -8983.148 -8983.148 -9123.9829 -9123.9829 272.45451 272.45451 92220.187 92220.187 2170.2637 2170.2637 1112000 -8984.5748 -8984.5748 -9125.12 -9125.12 271.89411 271.89411 92218.936 92218.936 -883.66199 -883.66199 Loop time of 20.2287 on 1 procs for 1000 steps with 4000 atoms Performance: 4.271 ns/day, 5.619 hours/ns, 49.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.012 | 20.012 | 20.012 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044473 | 0.044473 | 0.044473 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.76 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567312 ave 567312 max 567312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567312 Ave neighs/atom = 141.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201242924967, Press = 0.841934317863482 Setting up Verlet run ... Unit style : metal Current step : 1112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1112000 -8984.5748 -8984.5748 -9125.12 -9125.12 271.89411 271.89411 92218.936 92218.936 -883.66199 -883.66199 1113000 -8987.4474 -8987.4474 -9125.5282 -9125.5282 267.12663 267.12663 92267.565 92267.565 -130.63416 -130.63416 Loop time of 20.4042 on 1 procs for 1000 steps with 4000 atoms Performance: 4.234 ns/day, 5.668 hours/ns, 49.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.187 | 20.187 | 20.187 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044633 | 0.044633 | 0.044633 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.75 Other | | 0.01933 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567424 ave 567424 max 567424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567424 Ave neighs/atom = 141.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200380221982, Press = 0.822923683223214 Setting up Verlet run ... Unit style : metal Current step : 1113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1113000 -8987.4474 -8987.4474 -9125.5282 -9125.5282 267.12663 267.12663 92267.565 92267.565 -130.63416 -130.63416 1114000 -8983.0339 -8983.0339 -9122.8258 -9122.8258 270.43691 270.43691 92189.325 92189.325 1646.4466 1646.4466 Loop time of 20.4994 on 1 procs for 1000 steps with 4000 atoms Performance: 4.215 ns/day, 5.694 hours/ns, 48.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.28 | 20.28 | 20.28 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044887 | 0.044887 | 0.044887 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15474 | 0.15474 | 0.15474 | 0.0 | 0.75 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566904 ave 566904 max 566904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566904 Ave neighs/atom = 141.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199564657063, Press = 0.804992005468948 Setting up Verlet run ... Unit style : metal Current step : 1114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1114000 -8983.0339 -8983.0339 -9122.8258 -9122.8258 270.43691 270.43691 92189.325 92189.325 1646.4466 1646.4466 1115000 -8992.9119 -8992.9119 -9133.0906 -9133.0906 271.18525 271.18525 92226.977 92226.977 102.62383 102.62383 Loop time of 20.8026 on 1 procs for 1000 steps with 4000 atoms Performance: 4.153 ns/day, 5.778 hours/ns, 48.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.568 | 20.568 | 20.568 | 0.0 | 98.87 Neigh | 0.01474 | 0.01474 | 0.01474 | 0.0 | 0.07 Comm | 0.045143 | 0.045143 | 0.045143 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15502 | 0.15502 | 0.15502 | 0.0 | 0.75 Other | | 0.01945 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567888 ave 567888 max 567888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567888 Ave neighs/atom = 141.972 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.197874152938, Press = 0.820127100007895 Setting up Verlet run ... Unit style : metal Current step : 1115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1115000 -8992.9119 -8992.9119 -9133.0906 -9133.0906 271.18525 271.18525 92226.977 92226.977 102.62383 102.62383 1116000 -8984.1912 -8984.1912 -9125.6531 -9125.6531 273.66776 273.66776 92251.195 92251.195 307.40418 307.40418 Loop time of 20.8609 on 1 procs for 1000 steps with 4000 atoms Performance: 4.142 ns/day, 5.795 hours/ns, 47.937 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.641 | 20.641 | 20.641 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045039 | 0.045039 | 0.045039 | 0.0 | 0.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.1552 | 0.1552 | 0.1552 | 0.0 | 0.74 Other | | 0.01979 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567134 ave 567134 max 567134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567134 Ave neighs/atom = 141.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197057810995, Press = 0.809248425212509 Setting up Verlet run ... Unit style : metal Current step : 1116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1116000 -8984.1912 -8984.1912 -9125.6531 -9125.6531 273.66776 273.66776 92251.195 92251.195 307.40418 307.40418 1117000 -8984.6781 -8984.6781 -9125.5932 -9125.5932 272.60977 272.60977 92261.803 92261.803 -107.85537 -107.85537 Loop time of 20.277 on 1 procs for 1000 steps with 4000 atoms Performance: 4.261 ns/day, 5.633 hours/ns, 49.317 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.06 | 20.06 | 20.06 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0446 | 0.0446 | 0.0446 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15292 | 0.15292 | 0.15292 | 0.0 | 0.75 Other | | 0.01921 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567338 ave 567338 max 567338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567338 Ave neighs/atom = 141.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196958212912, Press = 0.829752658405564 Setting up Verlet run ... Unit style : metal Current step : 1117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1117000 -8984.6781 -8984.6781 -9125.5932 -9125.5932 272.60977 272.60977 92261.803 92261.803 -107.85537 -107.85537 1118000 -8985.1656 -8985.1656 -9127.1397 -9127.1397 274.65847 274.65847 92252.083 92252.083 -55.770126 -55.770126 Loop time of 20.4584 on 1 procs for 1000 steps with 4000 atoms Performance: 4.223 ns/day, 5.683 hours/ns, 48.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.24 | 20.24 | 20.24 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044813 | 0.044813 | 0.044813 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.75 Other | | 0.0193 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567160 ave 567160 max 567160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567160 Ave neighs/atom = 141.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197659564424, Press = 0.816201142098137 Setting up Verlet run ... Unit style : metal Current step : 1118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1118000 -8985.1656 -8985.1656 -9127.1397 -9127.1397 274.65847 274.65847 92252.083 92252.083 -55.770126 -55.770126 1119000 -8984.5939 -8984.5939 -9124.6023 -9124.6023 270.85576 270.85576 92276.933 92276.933 -978.83967 -978.83967 Loop time of 20.8678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.140 ns/day, 5.797 hours/ns, 47.921 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.645 | 20.645 | 20.645 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045136 | 0.045136 | 0.045136 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15768 | 0.15768 | 0.15768 | 0.0 | 0.76 Other | | 0.01968 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567120 ave 567120 max 567120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567120 Ave neighs/atom = 141.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197866822966, Press = 0.790441535345885 Setting up Verlet run ... Unit style : metal Current step : 1119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1119000 -8984.5939 -8984.5939 -9124.6023 -9124.6023 270.85576 270.85576 92276.933 92276.933 -978.83967 -978.83967 1120000 -8985.9274 -8985.9274 -9126.7475 -9126.7475 272.42596 272.42596 92286.186 92286.186 -1266.6581 -1266.6581 Loop time of 20.8196 on 1 procs for 1000 steps with 4000 atoms Performance: 4.150 ns/day, 5.783 hours/ns, 48.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.584 | 20.584 | 20.584 | 0.0 | 98.87 Neigh | 0.015417 | 0.015417 | 0.015417 | 0.0 | 0.07 Comm | 0.045273 | 0.045273 | 0.045273 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15583 | 0.15583 | 0.15583 | 0.0 | 0.75 Other | | 0.01948 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567106 ave 567106 max 567106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567106 Ave neighs/atom = 141.776 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.199165832059, Press = 0.800388911796735 Setting up Verlet run ... Unit style : metal Current step : 1120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1120000 -8985.9274 -8985.9274 -9126.7475 -9126.7475 272.42596 272.42596 92286.186 92286.186 -1266.6581 -1266.6581 1121000 -8980.4394 -8980.4394 -9125.6337 -9125.6337 280.88827 280.88827 92243.866 92243.866 -112.81381 -112.81381 Loop time of 20.1109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.296 ns/day, 5.586 hours/ns, 49.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.893 | 19.893 | 19.893 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045795 | 0.045795 | 0.045795 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.76 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566888 ave 566888 max 566888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566888 Ave neighs/atom = 141.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199548936197, Press = 0.824115712117216 Setting up Verlet run ... Unit style : metal Current step : 1121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1121000 -8980.4394 -8980.4394 -9125.6337 -9125.6337 280.88827 280.88827 92243.866 92243.866 -112.81381 -112.81381 1122000 -8985.5646 -8985.5646 -9125.9053 -9125.9053 271.4986 271.4986 92280.332 92280.332 -684.22498 -684.22498 Loop time of 20.6651 on 1 procs for 1000 steps with 4000 atoms Performance: 4.181 ns/day, 5.740 hours/ns, 48.391 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.446 | 20.446 | 20.446 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044936 | 0.044936 | 0.044936 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15439 | 0.15439 | 0.15439 | 0.0 | 0.75 Other | | 0.01951 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567234 ave 567234 max 567234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567234 Ave neighs/atom = 141.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20005226951, Press = 0.800617447961061 Setting up Verlet run ... Unit style : metal Current step : 1122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1122000 -8985.5646 -8985.5646 -9125.9053 -9125.9053 271.4986 271.4986 92280.332 92280.332 -684.22498 -684.22498 1123000 -8985.3837 -8985.3837 -9126.9368 -9126.9368 273.84405 273.84405 92300.558 92300.558 -179.10012 -179.10012 Loop time of 20.4902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.217 ns/day, 5.692 hours/ns, 48.804 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.272 | 20.272 | 20.272 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044552 | 0.044552 | 0.044552 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15454 | 0.15454 | 0.15454 | 0.0 | 0.75 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566962 ave 566962 max 566962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566962 Ave neighs/atom = 141.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200661085833, Press = 0.812307689095736 Setting up Verlet run ... Unit style : metal Current step : 1123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1123000 -8985.3837 -8985.3837 -9126.9368 -9126.9368 273.84405 273.84405 92300.558 92300.558 -179.10012 -179.10012 1124000 -8986.8426 -8986.8426 -9127.0052 -9127.0052 271.15414 271.15414 92304.257 92304.257 -893.62884 -893.62884 Loop time of 20.5898 on 1 procs for 1000 steps with 4000 atoms Performance: 4.196 ns/day, 5.719 hours/ns, 48.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.352 | 20.352 | 20.352 | 0.0 | 98.85 Neigh | 0.018332 | 0.018332 | 0.018332 | 0.0 | 0.09 Comm | 0.04542 | 0.04542 | 0.04542 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.75 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567068 ave 567068 max 567068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567068 Ave neighs/atom = 141.767 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.199699223276, Press = 0.800629989723372 Setting up Verlet run ... Unit style : metal Current step : 1124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1124000 -8986.8426 -8986.8426 -9127.0052 -9127.0052 271.15414 271.15414 92304.257 92304.257 -893.62884 -893.62884 1125000 -8984.7849 -8984.7849 -9129.341 -9129.341 279.6536 279.6536 92335.445 92335.445 -522.01889 -522.01889 Loop time of 20.5712 on 1 procs for 1000 steps with 4000 atoms Performance: 4.200 ns/day, 5.714 hours/ns, 48.612 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.351 | 20.351 | 20.351 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045674 | 0.045674 | 0.045674 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1545 | 0.1545 | 0.1545 | 0.0 | 0.75 Other | | 0.01946 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567038 ave 567038 max 567038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567038 Ave neighs/atom = 141.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199862604523, Press = 0.803835532834559 Setting up Verlet run ... Unit style : metal Current step : 1125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1125000 -8984.7849 -8984.7849 -9129.341 -9129.341 279.6536 279.6536 92335.445 92335.445 -522.01889 -522.01889 1126000 -8984.153 -8984.153 -9127.5339 -9127.5339 277.38008 277.38008 92237.263 92237.263 1713.2706 1713.2706 Loop time of 20.6897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.176 ns/day, 5.747 hours/ns, 48.333 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.471 | 20.471 | 20.471 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044873 | 0.044873 | 0.044873 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 0.75 Other | | 0.01943 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566658 ave 566658 max 566658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566658 Ave neighs/atom = 141.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200178051224, Press = 0.807259207199112 Setting up Verlet run ... Unit style : metal Current step : 1126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1126000 -8984.153 -8984.153 -9127.5339 -9127.5339 277.38008 277.38008 92237.263 92237.263 1713.2706 1713.2706 1127000 -8979.6535 -8979.6535 -9122.3047 -9122.3047 275.96847 275.96847 92324.727 92324.727 364.36808 364.36808 Loop time of 20.526 on 1 procs for 1000 steps with 4000 atoms Performance: 4.209 ns/day, 5.702 hours/ns, 48.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.308 | 20.308 | 20.308 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044784 | 0.044784 | 0.044784 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.75 Other | | 0.01942 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566994 ave 566994 max 566994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566994 Ave neighs/atom = 141.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200622291341, Press = 0.814213948629833 Setting up Verlet run ... Unit style : metal Current step : 1127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1127000 -8979.6535 -8979.6535 -9122.3047 -9122.3047 275.96847 275.96847 92324.727 92324.727 364.36808 364.36808 1128000 -8985.9809 -8985.9809 -9126.1825 -9126.1825 271.22957 271.22957 92261.13 92261.13 4208.5085 4208.5085 Loop time of 20.2947 on 1 procs for 1000 steps with 4000 atoms Performance: 4.257 ns/day, 5.637 hours/ns, 49.274 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.077 | 20.077 | 20.077 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044474 | 0.044474 | 0.044474 | 0.0 | 0.22 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.15367 | 0.15367 | 0.15367 | 0.0 | 0.76 Other | | 0.01926 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566686 ave 566686 max 566686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566686 Ave neighs/atom = 141.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201384016361, Press = 0.817751007113945 Setting up Verlet run ... Unit style : metal Current step : 1128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1128000 -8985.9809 -8985.9809 -9126.1825 -9126.1825 271.22957 271.22957 92261.13 92261.13 4208.5085 4208.5085 1129000 -8988.6981 -8988.6981 -9128.2671 -9128.2671 270.00569 270.00569 92366.79 92366.79 -1213.6493 -1213.6493 Loop time of 20.2877 on 1 procs for 1000 steps with 4000 atoms Performance: 4.259 ns/day, 5.635 hours/ns, 49.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.058 | 20.058 | 20.058 | 0.0 | 98.87 Neigh | 0.013169 | 0.013169 | 0.013169 | 0.0 | 0.06 Comm | 0.044837 | 0.044837 | 0.044837 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1529 | 0.1529 | 0.1529 | 0.0 | 0.75 Other | | 0.01922 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566270 ave 566270 max 566270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566270 Ave neighs/atom = 141.567 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.201526863057, Press = 0.799649993961393 Setting up Verlet run ... Unit style : metal Current step : 1129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1129000 -8988.6981 -8988.6981 -9128.2671 -9128.2671 270.00569 270.00569 92366.79 92366.79 -1213.6493 -1213.6493 1130000 -8983.4463 -8983.4463 -9128.1377 -9128.1377 279.91538 279.91538 92327.495 92327.495 -95.498606 -95.498606 Loop time of 20.5695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.200 ns/day, 5.714 hours/ns, 48.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.35 | 20.35 | 20.35 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044737 | 0.044737 | 0.044737 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15477 | 0.15477 | 0.15477 | 0.0 | 0.75 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566550 ave 566550 max 566550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566550 Ave neighs/atom = 141.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20233071903, Press = 0.769021654150473 Setting up Verlet run ... Unit style : metal Current step : 1130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1130000 -8983.4463 -8983.4463 -9128.1377 -9128.1377 279.91538 279.91538 92327.495 92327.495 -95.498606 -95.498606 1131000 -8986.2851 -8986.2851 -9128.5507 -9128.5507 275.22252 275.22252 92369.065 92369.065 -564.46531 -564.46531 Loop time of 21.1856 on 1 procs for 1000 steps with 4000 atoms Performance: 4.078 ns/day, 5.885 hours/ns, 47.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.945 | 20.945 | 20.945 | 0.0 | 98.87 Neigh | 0.018775 | 0.018775 | 0.018775 | 0.0 | 0.09 Comm | 0.045522 | 0.045522 | 0.045522 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15637 | 0.15637 | 0.15637 | 0.0 | 0.74 Other | | 0.01962 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566428 ave 566428 max 566428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566428 Ave neighs/atom = 141.607 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.202369419835, Press = 0.779151676643261 Setting up Verlet run ... Unit style : metal Current step : 1131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1131000 -8986.2851 -8986.2851 -9128.5507 -9128.5507 275.22252 275.22252 92369.065 92369.065 -564.46531 -564.46531 1132000 -8985.0295 -8985.0295 -9125.434 -9125.434 271.62203 271.62203 92367.795 92367.795 -1374.1891 -1374.1891 Loop time of 20.2649 on 1 procs for 1000 steps with 4000 atoms Performance: 4.264 ns/day, 5.629 hours/ns, 49.346 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.034 | 20.034 | 20.034 | 0.0 | 98.86 Neigh | 0.013151 | 0.013151 | 0.013151 | 0.0 | 0.06 Comm | 0.044306 | 0.044306 | 0.044306 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.76 Other | | 0.01948 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566134 ave 566134 max 566134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566134 Ave neighs/atom = 141.534 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.202607333558, Press = 0.800321049057898 Setting up Verlet run ... Unit style : metal Current step : 1132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1132000 -8985.0295 -8985.0295 -9125.434 -9125.434 271.62203 271.62203 92367.795 92367.795 -1374.1891 -1374.1891 1133000 -8988.2189 -8988.2189 -9125.509 -9125.509 265.59712 265.59712 92379.276 92379.276 -2455.0346 -2455.0346 Loop time of 20.503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.214 ns/day, 5.695 hours/ns, 48.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.284 | 20.284 | 20.284 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044856 | 0.044856 | 0.044856 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 0.75 Other | | 0.01935 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566610 ave 566610 max 566610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566610 Ave neighs/atom = 141.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203522050693, Press = 0.778850028561842 Setting up Verlet run ... Unit style : metal Current step : 1133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1133000 -8988.2189 -8988.2189 -9125.509 -9125.509 265.59712 265.59712 92379.276 92379.276 -2455.0346 -2455.0346 1134000 -8989.4684 -8989.4684 -9130.3538 -9130.3538 272.5522 272.5522 92361.01 92361.01 3034.0183 3034.0183 Loop time of 19.8282 on 1 procs for 1000 steps with 4000 atoms Performance: 4.357 ns/day, 5.508 hours/ns, 50.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.6 | 19.6 | 19.6 | 0.0 | 98.85 Neigh | 0.013258 | 0.013258 | 0.013258 | 0.0 | 0.07 Comm | 0.044085 | 0.044085 | 0.044085 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15245 | 0.15245 | 0.15245 | 0.0 | 0.77 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566472 ave 566472 max 566472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566472 Ave neighs/atom = 141.618 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.204098301786, Press = 0.789988726193746 Setting up Verlet run ... Unit style : metal Current step : 1134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1134000 -8989.4684 -8989.4684 -9130.3538 -9130.3538 272.5522 272.5522 92361.01 92361.01 3034.0183 3034.0183 1135000 -8992.3284 -8992.3284 -9134.9065 -9134.9065 275.82701 275.82701 92372.045 92372.045 -1162.1664 -1162.1664 Loop time of 20.3742 on 1 procs for 1000 steps with 4000 atoms Performance: 4.241 ns/day, 5.660 hours/ns, 49.082 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.154 | 20.154 | 20.154 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044705 | 0.044705 | 0.044705 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15557 | 0.15557 | 0.15557 | 0.0 | 0.76 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566618 ave 566618 max 566618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566618 Ave neighs/atom = 141.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204273668459, Press = 0.776144941936927 Setting up Verlet run ... Unit style : metal Current step : 1135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1135000 -8992.3284 -8992.3284 -9134.9065 -9134.9065 275.82701 275.82701 92372.045 92372.045 -1162.1664 -1162.1664 1136000 -8987.6014 -8987.6014 -9127.5009 -9127.5009 270.64514 270.64514 92244.102 92244.102 4131.188 4131.188 Loop time of 20.3423 on 1 procs for 1000 steps with 4000 atoms Performance: 4.247 ns/day, 5.651 hours/ns, 49.159 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.124 | 20.124 | 20.124 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044986 | 0.044986 | 0.044986 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.76 Other | | 0.01924 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566694 ave 566694 max 566694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566694 Ave neighs/atom = 141.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202915389948, Press = 0.824214448961073 Setting up Verlet run ... Unit style : metal Current step : 1136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1136000 -8987.6014 -8987.6014 -9127.5009 -9127.5009 270.64514 270.64514 92244.102 92244.102 4131.188 4131.188 1137000 -8984.4999 -8984.4999 -9128.4174 -9128.4174 278.41821 278.41821 92308.727 92308.727 356.94671 356.94671 Loop time of 20.6304 on 1 procs for 1000 steps with 4000 atoms Performance: 4.188 ns/day, 5.731 hours/ns, 48.472 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.411 | 20.411 | 20.411 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045338 | 0.045338 | 0.045338 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15463 | 0.15463 | 0.15463 | 0.0 | 0.75 Other | | 0.0198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567176 ave 567176 max 567176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567176 Ave neighs/atom = 141.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203978649409, Press = 0.779763786266078 Setting up Verlet run ... Unit style : metal Current step : 1137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1137000 -8984.4999 -8984.4999 -9128.4174 -9128.4174 278.41821 278.41821 92308.727 92308.727 356.94671 356.94671 1138000 -8986.3872 -8986.3872 -9130.1676 -9130.1676 278.15293 278.15293 92353.426 92353.426 1357.6004 1357.6004 Loop time of 20.8897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.136 ns/day, 5.803 hours/ns, 47.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.67 | 20.67 | 20.67 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045108 | 0.045108 | 0.045108 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15479 | 0.15479 | 0.15479 | 0.0 | 0.74 Other | | 0.01989 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566586 ave 566586 max 566586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566586 Ave neighs/atom = 141.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204486038977, Press = 0.792842152950777 Setting up Verlet run ... Unit style : metal Current step : 1138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1138000 -8986.3872 -8986.3872 -9130.1676 -9130.1676 278.15293 278.15293 92353.426 92353.426 1357.6004 1357.6004 1139000 -8986.4314 -8986.4314 -9127.5154 -9127.5154 272.93644 272.93644 92320.034 92320.034 -74.880303 -74.880303 Loop time of 19.9012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.528 hours/ns, 50.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.683 | 19.683 | 19.683 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044085 | 0.044085 | 0.044085 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15459 | 0.15459 | 0.15459 | 0.0 | 0.78 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566460 ave 566460 max 566460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566460 Ave neighs/atom = 141.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205890990873, Press = 0.796664583685316 Setting up Verlet run ... Unit style : metal Current step : 1139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1139000 -8986.4314 -8986.4314 -9127.5154 -9127.5154 272.93644 272.93644 92320.034 92320.034 -74.880303 -74.880303 1140000 -8987.39 -8987.39 -9128.081 -9128.081 272.17628 272.17628 92461.787 92461.787 -2971.7034 -2971.7034 Loop time of 20.2302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.271 ns/day, 5.619 hours/ns, 49.431 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.013 | 20.013 | 20.013 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044442 | 0.044442 | 0.044442 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.76 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566766 ave 566766 max 566766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566766 Ave neighs/atom = 141.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204803829983, Press = 0.785100148185655 Setting up Verlet run ... Unit style : metal Current step : 1140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1140000 -8987.39 -8987.39 -9128.081 -9128.081 272.17628 272.17628 92461.787 92461.787 -2971.7034 -2971.7034 1141000 -8993.2809 -8993.2809 -9133.3144 -9133.3144 270.90433 270.90433 92338.14 92338.14 1301.9242 1301.9242 Loop time of 20.4727 on 1 procs for 1000 steps with 4000 atoms Performance: 4.220 ns/day, 5.687 hours/ns, 48.846 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.254 | 20.254 | 20.254 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044769 | 0.044769 | 0.044769 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.75 Other | | 0.01944 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565930 ave 565930 max 565930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565930 Ave neighs/atom = 141.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20384052836, Press = 0.786506685139611 Setting up Verlet run ... Unit style : metal Current step : 1141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1141000 -8993.2809 -8993.2809 -9133.3144 -9133.3144 270.90433 270.90433 92338.14 92338.14 1301.9242 1301.9242 1142000 -8987.114 -8987.114 -9128.945 -9128.945 274.38179 274.38179 92408.766 92408.766 1376.5124 1376.5124 Loop time of 20.8275 on 1 procs for 1000 steps with 4000 atoms Performance: 4.148 ns/day, 5.785 hours/ns, 48.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.606 | 20.606 | 20.606 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045223 | 0.045223 | 0.045223 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15624 | 0.15624 | 0.15624 | 0.0 | 0.75 Other | | 0.01971 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566498 ave 566498 max 566498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566498 Ave neighs/atom = 141.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203210119278, Press = 0.795876457105658 Setting up Verlet run ... Unit style : metal Current step : 1142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1142000 -8987.114 -8987.114 -9128.945 -9128.945 274.38179 274.38179 92408.766 92408.766 1376.5124 1376.5124 1143000 -8988.9954 -8988.9954 -9130.1346 -9130.1346 273.04325 273.04325 92360.075 92360.075 -1025.2018 -1025.2018 Loop time of 20.5202 on 1 procs for 1000 steps with 4000 atoms Performance: 4.210 ns/day, 5.700 hours/ns, 48.733 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.302 | 20.302 | 20.302 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044879 | 0.044879 | 0.044879 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.75 Other | | 0.01941 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566292 ave 566292 max 566292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566292 Ave neighs/atom = 141.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203780210264, Press = 0.782533695316607 Setting up Verlet run ... Unit style : metal Current step : 1143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1143000 -8988.9954 -8988.9954 -9130.1346 -9130.1346 273.04325 273.04325 92360.075 92360.075 -1025.2018 -1025.2018 1144000 -8987.2363 -8987.2363 -9130.0631 -9130.0631 276.30803 276.30803 92351.762 92351.762 31.875997 31.875997 Loop time of 20.8549 on 1 procs for 1000 steps with 4000 atoms Performance: 4.143 ns/day, 5.793 hours/ns, 47.950 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.634 | 20.634 | 20.634 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045357 | 0.045357 | 0.045357 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15568 | 0.15568 | 0.15568 | 0.0 | 0.75 Other | | 0.01945 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566358 ave 566358 max 566358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566358 Ave neighs/atom = 141.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205727345651, Press = 0.787373379703957 Setting up Verlet run ... Unit style : metal Current step : 1144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1144000 -8987.2363 -8987.2363 -9130.0631 -9130.0631 276.30803 276.30803 92351.762 92351.762 31.875997 31.875997 1145000 -8986.2168 -8986.2168 -9125.7639 -9125.7639 269.96339 269.96339 92423.361 92423.361 -2483.9151 -2483.9151 Loop time of 20.785 on 1 procs for 1000 steps with 4000 atoms Performance: 4.157 ns/day, 5.774 hours/ns, 48.112 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.565 | 20.565 | 20.565 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045482 | 0.045482 | 0.045482 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15527 | 0.15527 | 0.15527 | 0.0 | 0.75 Other | | 0.01965 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566260 ave 566260 max 566260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566260 Ave neighs/atom = 141.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205745548243, Press = 0.756737232442986 Setting up Verlet run ... Unit style : metal Current step : 1145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1145000 -8986.2168 -8986.2168 -9125.7639 -9125.7639 269.96339 269.96339 92423.361 92423.361 -2483.9151 -2483.9151 1146000 -8990.9667 -8990.9667 -9129.3233 -9129.3233 267.66018 267.66018 92419.607 92419.607 -2831.34 -2831.34 Loop time of 20.407 on 1 procs for 1000 steps with 4000 atoms Performance: 4.234 ns/day, 5.669 hours/ns, 49.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.189 | 20.189 | 20.189 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045077 | 0.045077 | 0.045077 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15364 | 0.15364 | 0.15364 | 0.0 | 0.75 Other | | 0.01937 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566006 ave 566006 max 566006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566006 Ave neighs/atom = 141.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204208427058, Press = 0.778701492276888 Setting up Verlet run ... Unit style : metal Current step : 1146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1146000 -8990.9667 -8990.9667 -9129.3233 -9129.3233 267.66018 267.66018 92419.607 92419.607 -2831.34 -2831.34 1147000 -8990.8115 -8990.8115 -9129.7523 -9129.7523 268.7904 268.7904 92361.431 92361.431 -3292.7623 -3292.7623 Loop time of 20.2023 on 1 procs for 1000 steps with 4000 atoms Performance: 4.277 ns/day, 5.612 hours/ns, 49.499 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.985 | 19.985 | 19.985 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04482 | 0.04482 | 0.04482 | 0.0 | 0.22 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.76 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566188 ave 566188 max 566188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566188 Ave neighs/atom = 141.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203837767635, Press = 0.768071111844674 Setting up Verlet run ... Unit style : metal Current step : 1147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1147000 -8990.8115 -8990.8115 -9129.7523 -9129.7523 268.7904 268.7904 92361.431 92361.431 -3292.7623 -3292.7623 1148000 -8983.0173 -8983.0173 -9126.6397 -9126.6397 277.84725 277.84725 92286.223 92286.223 3044.7898 3044.7898 Loop time of 20.7329 on 1 procs for 1000 steps with 4000 atoms Performance: 4.167 ns/day, 5.759 hours/ns, 48.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.514 | 20.514 | 20.514 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045052 | 0.045052 | 0.045052 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15489 | 0.15489 | 0.15489 | 0.0 | 0.75 Other | | 0.01941 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566758 ave 566758 max 566758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566758 Ave neighs/atom = 141.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204756718598, Press = 0.791879262942906 Setting up Verlet run ... Unit style : metal Current step : 1148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1148000 -8983.0173 -8983.0173 -9126.6397 -9126.6397 277.84725 277.84725 92286.223 92286.223 3044.7898 3044.7898 1149000 -8988.8747 -8988.8747 -9129.407 -9129.407 271.86925 271.86925 92392.236 92392.236 -606.61129 -606.61129 Loop time of 21.0078 on 1 procs for 1000 steps with 4000 atoms Performance: 4.113 ns/day, 5.836 hours/ns, 47.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.787 | 20.787 | 20.787 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045368 | 0.045368 | 0.045368 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15568 | 0.15568 | 0.15568 | 0.0 | 0.74 Other | | 0.01971 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567080 ave 567080 max 567080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567080 Ave neighs/atom = 141.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205641643872, Press = 0.773411266661564 Setting up Verlet run ... Unit style : metal Current step : 1149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1149000 -8988.8747 -8988.8747 -9129.407 -9129.407 271.86925 271.86925 92392.236 92392.236 -606.61129 -606.61129 1150000 -8989.7491 -8989.7491 -9131.6412 -9131.6412 274.4998 274.4998 92342.159 92342.159 1603.7486 1603.7486 Loop time of 20.7968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.154 ns/day, 5.777 hours/ns, 48.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.576 | 20.576 | 20.576 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04522 | 0.04522 | 0.04522 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15558 | 0.15558 | 0.15558 | 0.0 | 0.75 Other | | 0.01977 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566008 ave 566008 max 566008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566008 Ave neighs/atom = 141.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206577097135, Press = 0.792916451935287 Setting up Verlet run ... Unit style : metal Current step : 1150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1150000 -8989.7491 -8989.7491 -9131.6412 -9131.6412 274.4998 274.4998 92342.159 92342.159 1603.7486 1603.7486 1151000 -8986.2106 -8986.2106 -9128.0884 -9128.0884 274.47232 274.47232 92444.077 92444.077 -1896.7756 -1896.7756 Loop time of 20.8689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.140 ns/day, 5.797 hours/ns, 47.918 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.649 | 20.649 | 20.649 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045127 | 0.045127 | 0.045127 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15546 | 0.15546 | 0.15546 | 0.0 | 0.74 Other | | 0.0196 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566638 ave 566638 max 566638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566638 Ave neighs/atom = 141.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206283379372, Press = 0.764736583821197 Setting up Verlet run ... Unit style : metal Current step : 1151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1151000 -8986.2106 -8986.2106 -9128.0884 -9128.0884 274.47232 274.47232 92444.077 92444.077 -1896.7756 -1896.7756 1152000 -8989.5228 -8989.5228 -9131.9987 -9131.9987 275.6293 275.6293 92423.567 92423.567 -420.18846 -420.18846 Loop time of 20.6154 on 1 procs for 1000 steps with 4000 atoms Performance: 4.191 ns/day, 5.727 hours/ns, 48.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.396 | 20.396 | 20.396 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045336 | 0.045336 | 0.045336 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15483 | 0.15483 | 0.15483 | 0.0 | 0.75 Other | | 0.01951 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565762 ave 565762 max 565762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565762 Ave neighs/atom = 141.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206026031434, Press = 0.74717341806303 Setting up Verlet run ... Unit style : metal Current step : 1152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1152000 -8989.5228 -8989.5228 -9131.9987 -9131.9987 275.6293 275.6293 92423.567 92423.567 -420.18846 -420.18846 1153000 -8988.2438 -8988.2438 -9128.7399 -9128.7399 271.79911 271.79911 92398.285 92398.285 -123.21707 -123.21707 Loop time of 20.1566 on 1 procs for 1000 steps with 4000 atoms Performance: 4.286 ns/day, 5.599 hours/ns, 49.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.94 | 19.94 | 19.94 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044362 | 0.044362 | 0.044362 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.76 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566166 ave 566166 max 566166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566166 Ave neighs/atom = 141.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207287577763, Press = 0.783168759218826 Setting up Verlet run ... Unit style : metal Current step : 1153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1153000 -8988.2438 -8988.2438 -9128.7399 -9128.7399 271.79911 271.79911 92398.285 92398.285 -123.21707 -123.21707 1154000 -8983.2838 -8983.2838 -9125.6483 -9125.6483 275.41377 275.41377 92497.723 92497.723 -1380.2664 -1380.2664 Loop time of 20.3809 on 1 procs for 1000 steps with 4000 atoms Performance: 4.239 ns/day, 5.661 hours/ns, 49.066 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.163 | 20.163 | 20.163 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044764 | 0.044764 | 0.044764 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15374 | 0.15374 | 0.15374 | 0.0 | 0.75 Other | | 0.0193 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566418 ave 566418 max 566418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566418 Ave neighs/atom = 141.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207952240044, Press = 0.752483218775053 Setting up Verlet run ... Unit style : metal Current step : 1154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1154000 -8983.2838 -8983.2838 -9125.6483 -9125.6483 275.41377 275.41377 92497.723 92497.723 -1380.2664 -1380.2664 1155000 -8990.4684 -8990.4684 -9130.7305 -9130.7305 271.34643 271.34643 92467.616 92467.616 -2704.9355 -2704.9355 Loop time of 20.0839 on 1 procs for 1000 steps with 4000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.791 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.868 | 19.868 | 19.868 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044146 | 0.044146 | 0.044146 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.76 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565478 ave 565478 max 565478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565478 Ave neighs/atom = 141.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209009704355, Press = 0.77774633548427 Setting up Verlet run ... Unit style : metal Current step : 1155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1155000 -8990.4684 -8990.4684 -9130.7305 -9130.7305 271.34643 271.34643 92467.616 92467.616 -2704.9355 -2704.9355 1156000 -8991.9055 -8991.9055 -9130.9624 -9130.9624 269.01498 269.01498 92395.7 92395.7 535.64013 535.64013 Loop time of 20.0989 on 1 procs for 1000 steps with 4000 atoms Performance: 4.299 ns/day, 5.583 hours/ns, 49.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.882 | 19.882 | 19.882 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044532 | 0.044532 | 0.044532 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1525 | 0.1525 | 0.1525 | 0.0 | 0.76 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566084 ave 566084 max 566084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566084 Ave neighs/atom = 141.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209699495739, Press = 0.775308145317851 Setting up Verlet run ... Unit style : metal Current step : 1156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1156000 -8991.9055 -8991.9055 -9130.9624 -9130.9624 269.01498 269.01498 92395.7 92395.7 535.64013 535.64013 1157000 -8990.2204 -8990.2204 -9129.9371 -9129.9371 270.29155 270.29155 92397.007 92397.007 2378.2034 2378.2034 Loop time of 20.6382 on 1 procs for 1000 steps with 4000 atoms Performance: 4.186 ns/day, 5.733 hours/ns, 48.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.419 | 20.419 | 20.419 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044889 | 0.044889 | 0.044889 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 0.75 Other | | 0.01956 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566056 ave 566056 max 566056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566056 Ave neighs/atom = 141.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209297933027, Press = 0.793135415814266 Setting up Verlet run ... Unit style : metal Current step : 1157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1157000 -8990.2204 -8990.2204 -9129.9371 -9129.9371 270.29155 270.29155 92397.007 92397.007 2378.2034 2378.2034 1158000 -8986.8116 -8986.8116 -9131.8307 -9131.8307 280.5493 280.5493 92370.818 92370.818 -1621.7823 -1621.7823 Loop time of 20.8821 on 1 procs for 1000 steps with 4000 atoms Performance: 4.138 ns/day, 5.801 hours/ns, 47.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.661 | 20.661 | 20.661 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045367 | 0.045367 | 0.045367 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15569 | 0.15569 | 0.15569 | 0.0 | 0.75 Other | | 0.01971 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566254 ave 566254 max 566254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566254 Ave neighs/atom = 141.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208839648521, Press = 0.750107231393315 Setting up Verlet run ... Unit style : metal Current step : 1158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1158000 -8986.8116 -8986.8116 -9131.8307 -9131.8307 280.5493 280.5493 92370.818 92370.818 -1621.7823 -1621.7823 1159000 -8990.3214 -8990.3214 -9130.8741 -9130.8741 271.90878 271.90878 92390.38 92390.38 -1967.159 -1967.159 Loop time of 20.2495 on 1 procs for 1000 steps with 4000 atoms Performance: 4.267 ns/day, 5.625 hours/ns, 49.384 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.033 | 20.033 | 20.033 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044573 | 0.044573 | 0.044573 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.76 Other | | 0.0191 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566420 ave 566420 max 566420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566420 Ave neighs/atom = 141.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209616932699, Press = 0.730196016698807 Setting up Verlet run ... Unit style : metal Current step : 1159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1159000 -8990.3214 -8990.3214 -9130.8741 -9130.8741 271.90878 271.90878 92390.38 92390.38 -1967.159 -1967.159 1160000 -8984.3887 -8984.3887 -9126.0377 -9126.0377 274.02969 274.02969 92354.19 92354.19 1473.8278 1473.8278 Loop time of 20.9238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.129 ns/day, 5.812 hours/ns, 47.793 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.669 | 20.669 | 20.669 | 0.0 | 98.78 Neigh | 0.033676 | 0.033676 | 0.033676 | 0.0 | 0.16 Comm | 0.046116 | 0.046116 | 0.046116 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15531 | 0.15531 | 0.15531 | 0.0 | 0.74 Other | | 0.01951 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566410 ave 566410 max 566410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566410 Ave neighs/atom = 141.602 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.210355256051, Press = 0.767605227255992 Setting up Verlet run ... Unit style : metal Current step : 1160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1160000 -8984.3887 -8984.3887 -9126.0377 -9126.0377 274.02969 274.02969 92354.19 92354.19 1473.8278 1473.8278 1161000 -8990.649 -8990.649 -9129.0494 -9129.0494 267.74496 267.74496 92401.65 92401.65 -1827.2316 -1827.2316 Loop time of 20.5081 on 1 procs for 1000 steps with 4000 atoms Performance: 4.213 ns/day, 5.697 hours/ns, 48.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.289 | 20.289 | 20.289 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044769 | 0.044769 | 0.044769 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15526 | 0.15526 | 0.15526 | 0.0 | 0.76 Other | | 0.01945 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566492 ave 566492 max 566492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566492 Ave neighs/atom = 141.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211149061591, Press = 0.758109025487543 Setting up Verlet run ... Unit style : metal Current step : 1161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1161000 -8990.649 -8990.649 -9129.0494 -9129.0494 267.74496 267.74496 92401.65 92401.65 -1827.2316 -1827.2316 1162000 -8985.3572 -8985.3572 -9127.8569 -9127.8569 275.67522 275.67522 92404.362 92404.362 2355.5962 2355.5962 Loop time of 20.8055 on 1 procs for 1000 steps with 4000 atoms Performance: 4.153 ns/day, 5.779 hours/ns, 48.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.586 | 20.586 | 20.586 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044853 | 0.044853 | 0.044853 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15525 | 0.15525 | 0.15525 | 0.0 | 0.75 Other | | 0.01948 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566244 ave 566244 max 566244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566244 Ave neighs/atom = 141.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212530507211, Press = 0.775075236276558 Setting up Verlet run ... Unit style : metal Current step : 1162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1162000 -8985.3572 -8985.3572 -9127.8569 -9127.8569 275.67522 275.67522 92404.362 92404.362 2355.5962 2355.5962 1163000 -8989.8128 -8989.8128 -9132.8358 -9132.8358 276.68768 276.68768 92486.212 92486.212 -1050.8956 -1050.8956 Loop time of 21.1856 on 1 procs for 1000 steps with 4000 atoms Performance: 4.078 ns/day, 5.885 hours/ns, 47.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.964 | 20.964 | 20.964 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045633 | 0.045633 | 0.045633 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15651 | 0.15651 | 0.15651 | 0.0 | 0.74 Other | | 0.01988 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566094 ave 566094 max 566094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566094 Ave neighs/atom = 141.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212844615168, Press = 0.767448599492605 Setting up Verlet run ... Unit style : metal Current step : 1163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1163000 -8989.8128 -8989.8128 -9132.8358 -9132.8358 276.68768 276.68768 92486.212 92486.212 -1050.8956 -1050.8956 1164000 -8991.0976 -8991.0976 -9132.8977 -9132.8977 274.3219 274.3219 92348.758 92348.758 -980.30889 -980.30889 Loop time of 20.7694 on 1 procs for 1000 steps with 4000 atoms Performance: 4.160 ns/day, 5.769 hours/ns, 48.148 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.549 | 20.549 | 20.549 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045257 | 0.045257 | 0.045257 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15612 | 0.15612 | 0.15612 | 0.0 | 0.75 Other | | 0.01948 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565848 ave 565848 max 565848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565848 Ave neighs/atom = 141.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213030665411, Press = 0.751627489983378 Setting up Verlet run ... Unit style : metal Current step : 1164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1164000 -8991.0976 -8991.0976 -9132.8977 -9132.8977 274.3219 274.3219 92348.758 92348.758 -980.30889 -980.30889 1165000 -8988.4424 -8988.4424 -9129.013 -9129.013 271.9434 271.9434 92448.677 92448.677 1724.6793 1724.6793 Loop time of 20.8405 on 1 procs for 1000 steps with 4000 atoms Performance: 4.146 ns/day, 5.789 hours/ns, 47.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.62 | 20.62 | 20.62 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045341 | 0.045341 | 0.045341 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15522 | 0.15522 | 0.15522 | 0.0 | 0.74 Other | | 0.01956 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566592 ave 566592 max 566592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566592 Ave neighs/atom = 141.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211846127836, Press = 0.755256514023388 Setting up Verlet run ... Unit style : metal Current step : 1165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1165000 -8988.4424 -8988.4424 -9129.013 -9129.013 271.9434 271.9434 92448.677 92448.677 1724.6793 1724.6793 1166000 -8993.4587 -8993.4587 -9133.4191 -9133.4191 270.76295 270.76295 92441.861 92441.861 -364.08328 -364.08328 Loop time of 20.4827 on 1 procs for 1000 steps with 4000 atoms Performance: 4.218 ns/day, 5.690 hours/ns, 48.822 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.264 | 20.264 | 20.264 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044788 | 0.044788 | 0.044788 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15477 | 0.15477 | 0.15477 | 0.0 | 0.76 Other | | 0.01955 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566024 ave 566024 max 566024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566024 Ave neighs/atom = 141.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210645976035, Press = 0.780121833422364 Setting up Verlet run ... Unit style : metal Current step : 1166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1166000 -8993.4587 -8993.4587 -9133.4191 -9133.4191 270.76295 270.76295 92441.861 92441.861 -364.08328 -364.08328 1167000 -8987.6505 -8987.6505 -9126.6244 -9126.6244 268.85436 268.85436 92423.878 92423.878 -333.20431 -333.20431 Loop time of 20.713 on 1 procs for 1000 steps with 4000 atoms Performance: 4.171 ns/day, 5.754 hours/ns, 48.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.493 | 20.493 | 20.493 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044995 | 0.044995 | 0.044995 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15506 | 0.15506 | 0.15506 | 0.0 | 0.75 Other | | 0.01958 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565958 ave 565958 max 565958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565958 Ave neighs/atom = 141.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209776504973, Press = 0.768757261306449 Setting up Verlet run ... Unit style : metal Current step : 1167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1167000 -8987.6505 -8987.6505 -9126.6244 -9126.6244 268.85436 268.85436 92423.878 92423.878 -333.20431 -333.20431 1168000 -8987.885 -8987.885 -9128.8155 -9128.8155 272.63953 272.63953 92392.299 92392.299 5211.717 5211.717 Loop time of 20.8165 on 1 procs for 1000 steps with 4000 atoms Performance: 4.151 ns/day, 5.782 hours/ns, 48.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.596 | 20.596 | 20.596 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044931 | 0.044931 | 0.044931 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15583 | 0.15583 | 0.15583 | 0.0 | 0.75 Other | | 0.01963 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566350 ave 566350 max 566350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566350 Ave neighs/atom = 141.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209558312373, Press = 0.790741171651268 Setting up Verlet run ... Unit style : metal Current step : 1168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1168000 -8987.885 -8987.885 -9128.8155 -9128.8155 272.63953 272.63953 92392.299 92392.299 5211.717 5211.717 1169000 -8992.8696 -8992.8696 -9131.9471 -9131.9471 269.05482 269.05482 92486.662 92486.662 664.7652 664.7652 Loop time of 20.7269 on 1 procs for 1000 steps with 4000 atoms Performance: 4.168 ns/day, 5.757 hours/ns, 48.246 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.507 | 20.507 | 20.507 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045236 | 0.045236 | 0.045236 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15484 | 0.15484 | 0.15484 | 0.0 | 0.75 Other | | 0.01968 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566284 ave 566284 max 566284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566284 Ave neighs/atom = 141.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208755843346, Press = 0.772059867256821 Setting up Verlet run ... Unit style : metal Current step : 1169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1169000 -8992.8696 -8992.8696 -9131.9471 -9131.9471 269.05482 269.05482 92486.662 92486.662 664.7652 664.7652 1170000 -8993.2868 -8993.2868 -9132.4891 -9132.4891 269.29642 269.29642 92536.696 92536.696 895.82761 895.82761 Loop time of 20.5995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.194 ns/day, 5.722 hours/ns, 48.545 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.381 | 20.381 | 20.381 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044981 | 0.044981 | 0.044981 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15434 | 0.15434 | 0.15434 | 0.0 | 0.75 Other | | 0.01944 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565858 ave 565858 max 565858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565858 Ave neighs/atom = 141.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208205602547, Press = 0.778152618955193 Setting up Verlet run ... Unit style : metal Current step : 1170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1170000 -8993.2868 -8993.2868 -9132.4891 -9132.4891 269.29642 269.29642 92536.696 92536.696 895.82761 895.82761 1171000 -8992.7198 -8992.7198 -9136.1334 -9136.1334 277.44343 277.44343 92431.626 92431.626 2493.9086 2493.9086 Loop time of 20.7521 on 1 procs for 1000 steps with 4000 atoms Performance: 4.163 ns/day, 5.764 hours/ns, 48.188 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.515 | 20.515 | 20.515 | 0.0 | 98.86 Neigh | 0.01854 | 0.01854 | 0.01854 | 0.0 | 0.09 Comm | 0.044986 | 0.044986 | 0.044986 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.74 Other | | 0.01942 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565964 ave 565964 max 565964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565964 Ave neighs/atom = 141.491 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.206400232389, Press = 0.737690351627599 Setting up Verlet run ... Unit style : metal Current step : 1171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1171000 -8992.7198 -8992.7198 -9136.1334 -9136.1334 277.44343 277.44343 92431.626 92431.626 2493.9086 2493.9086 1172000 -8990.5375 -8990.5375 -9132.8333 -9132.8333 275.28091 275.28091 92528.313 92528.313 -2622.5889 -2622.5889 Loop time of 20.7196 on 1 procs for 1000 steps with 4000 atoms Performance: 4.170 ns/day, 5.755 hours/ns, 48.264 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.499 | 20.499 | 20.499 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045455 | 0.045455 | 0.045455 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15525 | 0.15525 | 0.15525 | 0.0 | 0.75 Other | | 0.01969 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566322 ave 566322 max 566322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566322 Ave neighs/atom = 141.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206759328995, Press = 0.777991419983619 Setting up Verlet run ... Unit style : metal Current step : 1172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1172000 -8990.5375 -8990.5375 -9132.8333 -9132.8333 275.28091 275.28091 92528.313 92528.313 -2622.5889 -2622.5889 1173000 -8992.4928 -8992.4928 -9132.1375 -9132.1375 270.15224 270.15224 92474.058 92474.058 1181.0219 1181.0219 Loop time of 20.2211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.273 ns/day, 5.617 hours/ns, 49.453 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.002 | 20.002 | 20.002 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044987 | 0.044987 | 0.044987 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.77 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565498 ave 565498 max 565498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565498 Ave neighs/atom = 141.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.2065690955, Press = 0.763267343365207 Setting up Verlet run ... Unit style : metal Current step : 1173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1173000 -8992.4928 -8992.4928 -9132.1375 -9132.1375 270.15224 270.15224 92474.058 92474.058 1181.0219 1181.0219 1174000 -8992.2058 -8992.2058 -9133.66 -9133.66 273.65282 273.65282 92514.592 92514.592 499.54408 499.54408 Loop time of 20.3647 on 1 procs for 1000 steps with 4000 atoms Performance: 4.243 ns/day, 5.657 hours/ns, 49.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.147 | 20.147 | 20.147 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044622 | 0.044622 | 0.044622 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15391 | 0.15391 | 0.15391 | 0.0 | 0.76 Other | | 0.01927 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565720 ave 565720 max 565720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565720 Ave neighs/atom = 141.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206519756176, Press = 0.766813525235918 Setting up Verlet run ... Unit style : metal Current step : 1174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1174000 -8992.2058 -8992.2058 -9133.66 -9133.66 273.65282 273.65282 92514.592 92514.592 499.54408 499.54408 1175000 -8993.1584 -8993.1584 -9132.1448 -9132.1448 268.8785 268.8785 92493.09 92493.09 -240.62647 -240.62647 Loop time of 20.0034 on 1 procs for 1000 steps with 4000 atoms Performance: 4.319 ns/day, 5.556 hours/ns, 49.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.788 | 19.788 | 19.788 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044217 | 0.044217 | 0.044217 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15217 | 0.15217 | 0.15217 | 0.0 | 0.76 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565398 ave 565398 max 565398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565398 Ave neighs/atom = 141.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206892126358, Press = 0.778516982639087 Setting up Verlet run ... Unit style : metal Current step : 1175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1175000 -8993.1584 -8993.1584 -9132.1448 -9132.1448 268.8785 268.8785 92493.09 92493.09 -240.62647 -240.62647 1176000 -8989.6842 -8989.6842 -9130.2951 -9130.2951 272.02126 272.02126 92429.842 92429.842 2425.7091 2425.7091 Loop time of 20.2498 on 1 procs for 1000 steps with 4000 atoms Performance: 4.267 ns/day, 5.625 hours/ns, 49.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.019 | 20.019 | 20.019 | 0.0 | 98.86 Neigh | 0.01285 | 0.01285 | 0.01285 | 0.0 | 0.06 Comm | 0.04474 | 0.04474 | 0.04474 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15319 | 0.15319 | 0.15319 | 0.0 | 0.76 Other | | 0.01968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565708 ave 565708 max 565708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565708 Ave neighs/atom = 141.427 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.205531850866, Press = 0.754097908730078 Setting up Verlet run ... Unit style : metal Current step : 1176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1176000 -8989.6842 -8989.6842 -9130.2951 -9130.2951 272.02126 272.02126 92429.842 92429.842 2425.7091 2425.7091 1177000 -8996.6086 -8996.6086 -9133.7191 -9133.7191 265.24954 265.24954 92489.602 92489.602 2616.1636 2616.1636 Loop time of 20.7879 on 1 procs for 1000 steps with 4000 atoms Performance: 4.156 ns/day, 5.774 hours/ns, 48.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.567 | 20.567 | 20.567 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0453 | 0.0453 | 0.0453 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15543 | 0.15543 | 0.15543 | 0.0 | 0.75 Other | | 0.0197 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566314 ave 566314 max 566314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566314 Ave neighs/atom = 141.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20554127205, Press = 0.764313360739124 Setting up Verlet run ... Unit style : metal Current step : 1177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1177000 -8996.6086 -8996.6086 -9133.7191 -9133.7191 265.24954 265.24954 92489.602 92489.602 2616.1636 2616.1636 1178000 -8990.8589 -8990.8589 -9131.8466 -9131.8466 272.75035 272.75035 92505.51 92505.51 361.71122 361.71122 Loop time of 20.7406 on 1 procs for 1000 steps with 4000 atoms Performance: 4.166 ns/day, 5.761 hours/ns, 48.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.521 | 20.521 | 20.521 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045051 | 0.045051 | 0.045051 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15531 | 0.15531 | 0.15531 | 0.0 | 0.75 Other | | 0.01968 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565904 ave 565904 max 565904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565904 Ave neighs/atom = 141.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204321725433, Press = 0.773183472529125 Setting up Verlet run ... Unit style : metal Current step : 1178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1178000 -8990.8589 -8990.8589 -9131.8466 -9131.8466 272.75035 272.75035 92505.51 92505.51 361.71122 361.71122 1179000 -8996.1356 -8996.1356 -9137.0132 -9137.0132 272.53739 272.53739 92545.377 92545.377 -919.71056 -919.71056 Loop time of 20.931 on 1 procs for 1000 steps with 4000 atoms Performance: 4.128 ns/day, 5.814 hours/ns, 47.776 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.698 | 20.698 | 20.698 | 0.0 | 98.89 Neigh | 0.012847 | 0.012847 | 0.012847 | 0.0 | 0.06 Comm | 0.045425 | 0.045425 | 0.045425 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15517 | 0.15517 | 0.15517 | 0.0 | 0.74 Other | | 0.01976 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565994 ave 565994 max 565994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565994 Ave neighs/atom = 141.499 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.203704686245, Press = 0.750290288603126 Setting up Verlet run ... Unit style : metal Current step : 1179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1179000 -8996.1356 -8996.1356 -9137.0132 -9137.0132 272.53739 272.53739 92545.377 92545.377 -919.71056 -919.71056 1180000 -8989.3345 -8989.3345 -9131.8785 -9131.8785 275.76103 275.76103 92428.676 92428.676 2059.8143 2059.8143 Loop time of 20.925 on 1 procs for 1000 steps with 4000 atoms Performance: 4.129 ns/day, 5.813 hours/ns, 47.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.705 | 20.705 | 20.705 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044893 | 0.044893 | 0.044893 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15536 | 0.15536 | 0.15536 | 0.0 | 0.74 Other | | 0.01995 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565252 ave 565252 max 565252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565252 Ave neighs/atom = 141.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203651435926, Press = 0.757183244880361 Setting up Verlet run ... Unit style : metal Current step : 1180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1180000 -8989.3345 -8989.3345 -9131.8785 -9131.8785 275.76103 275.76103 92428.676 92428.676 2059.8143 2059.8143 1181000 -8992.3415 -8992.3415 -9132.848 -9132.848 271.81933 271.81933 92458.564 92458.564 -1965.1072 -1965.1072 Loop time of 21.1551 on 1 procs for 1000 steps with 4000 atoms Performance: 4.084 ns/day, 5.876 hours/ns, 47.270 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.932 | 20.932 | 20.932 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045496 | 0.045496 | 0.045496 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15732 | 0.15732 | 0.15732 | 0.0 | 0.74 Other | | 0.02011 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566128 ave 566128 max 566128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566128 Ave neighs/atom = 141.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204903995884, Press = 0.755204580220792 Setting up Verlet run ... Unit style : metal Current step : 1181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1181000 -8992.3415 -8992.3415 -9132.848 -9132.848 271.81933 271.81933 92458.564 92458.564 -1965.1072 -1965.1072 1182000 -8988.4372 -8988.4372 -9130.2541 -9130.2541 274.35442 274.35442 92481.85 92481.85 -1984.1866 -1984.1866 Loop time of 20.7224 on 1 procs for 1000 steps with 4000 atoms Performance: 4.169 ns/day, 5.756 hours/ns, 48.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.503 | 20.503 | 20.503 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045152 | 0.045152 | 0.045152 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.75 Other | | 0.0195 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566098 ave 566098 max 566098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566098 Ave neighs/atom = 141.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205212321243, Press = 0.735825910734011 Setting up Verlet run ... Unit style : metal Current step : 1182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1182000 -8988.4372 -8988.4372 -9130.2541 -9130.2541 274.35442 274.35442 92481.85 92481.85 -1984.1866 -1984.1866 1183000 -8994.2489 -8994.2489 -9138.4943 -9138.4943 279.05245 279.05245 92463.769 92463.769 -617.06826 -617.06826 Loop time of 20.2878 on 1 procs for 1000 steps with 4000 atoms Performance: 4.259 ns/day, 5.635 hours/ns, 49.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.071 | 20.071 | 20.071 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044582 | 0.044582 | 0.044582 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.76 Other | | 0.0192 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565780 ave 565780 max 565780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565780 Ave neighs/atom = 141.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205887335635, Press = 0.731346779994228 Setting up Verlet run ... Unit style : metal Current step : 1183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1183000 -8994.2489 -8994.2489 -9138.4943 -9138.4943 279.05245 279.05245 92463.769 92463.769 -617.06826 -617.06826 1184000 -8994.7152 -8994.7152 -9134.9541 -9134.9541 271.30169 271.30169 92405.157 92405.157 -76.610094 -76.610094 Loop time of 20.3732 on 1 procs for 1000 steps with 4000 atoms Performance: 4.241 ns/day, 5.659 hours/ns, 49.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.154 | 20.154 | 20.154 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044719 | 0.044719 | 0.044719 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.76 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565520 ave 565520 max 565520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565520 Ave neighs/atom = 141.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206634845618, Press = 0.744690829888454 Setting up Verlet run ... Unit style : metal Current step : 1184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1184000 -8994.7152 -8994.7152 -9134.9541 -9134.9541 271.30169 271.30169 92405.157 92405.157 -76.610094 -76.610094 1185000 -8992.6319 -8992.6319 -9135.1828 -9135.1828 275.77444 275.77444 92557 92557 -3439.6601 -3439.6601 Loop time of 20.4875 on 1 procs for 1000 steps with 4000 atoms Performance: 4.217 ns/day, 5.691 hours/ns, 48.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.269 | 20.269 | 20.269 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044854 | 0.044854 | 0.044854 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.75 Other | | 0.0195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566138 ave 566138 max 566138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566138 Ave neighs/atom = 141.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20666418122, Press = 0.736194886025518 Setting up Verlet run ... Unit style : metal Current step : 1185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1185000 -8992.6319 -8992.6319 -9135.1828 -9135.1828 275.77444 275.77444 92557 92557 -3439.6601 -3439.6601 1186000 -8988.5777 -8988.5777 -9129.3269 -9129.3269 272.2889 272.2889 92530.416 92530.416 -236.14564 -236.14564 Loop time of 20.4925 on 1 procs for 1000 steps with 4000 atoms Performance: 4.216 ns/day, 5.692 hours/ns, 48.798 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.273 | 20.273 | 20.273 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044856 | 0.044856 | 0.044856 | 0.0 | 0.22 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.1551 | 0.1551 | 0.1551 | 0.0 | 0.76 Other | | 0.01946 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564852 ave 564852 max 564852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564852 Ave neighs/atom = 141.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207275843706, Press = 0.750455990269925 Setting up Verlet run ... Unit style : metal Current step : 1186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1186000 -8988.5777 -8988.5777 -9129.3269 -9129.3269 272.2889 272.2889 92530.416 92530.416 -236.14564 -236.14564 1187000 -8993.1589 -8993.1589 -9131.8558 -9131.8558 268.31841 268.31841 92486.39 92486.39 -1044.3289 -1044.3289 Loop time of 20.3938 on 1 procs for 1000 steps with 4000 atoms Performance: 4.237 ns/day, 5.665 hours/ns, 49.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.176 | 20.176 | 20.176 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044378 | 0.044378 | 0.044378 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15408 | 0.15408 | 0.15408 | 0.0 | 0.76 Other | | 0.01932 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565334 ave 565334 max 565334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565334 Ave neighs/atom = 141.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206836923331, Press = 0.753727760298979 Setting up Verlet run ... Unit style : metal Current step : 1187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1187000 -8993.1589 -8993.1589 -9131.8558 -9131.8558 268.31841 268.31841 92486.39 92486.39 -1044.3289 -1044.3289 1188000 -8998.8459 -8998.8459 -9136.6294 -9136.6294 266.55149 266.55149 92491.644 92491.644 -171.69671 -171.69671 Loop time of 20.2443 on 1 procs for 1000 steps with 4000 atoms Performance: 4.268 ns/day, 5.623 hours/ns, 49.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.027 | 20.027 | 20.027 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044333 | 0.044333 | 0.044333 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15323 | 0.15323 | 0.15323 | 0.0 | 0.76 Other | | 0.01933 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565688 ave 565688 max 565688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565688 Ave neighs/atom = 141.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206277727505, Press = 0.747790688655152 Setting up Verlet run ... Unit style : metal Current step : 1188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1188000 -8998.8459 -8998.8459 -9136.6294 -9136.6294 266.55149 266.55149 92491.644 92491.644 -171.69671 -171.69671 1189000 -8996.1583 -8996.1583 -9134.4258 -9134.4258 267.48787 267.48787 92477.935 92477.935 356.79904 356.79904 Loop time of 20.4673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.221 ns/day, 5.685 hours/ns, 48.858 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.249 | 20.249 | 20.249 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04466 | 0.04466 | 0.04466 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.75 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565600 ave 565600 max 565600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565600 Ave neighs/atom = 141.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205172492275, Press = 0.743994268058231 Setting up Verlet run ... Unit style : metal Current step : 1189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1189000 -8996.1583 -8996.1583 -9134.4258 -9134.4258 267.48787 267.48787 92477.935 92477.935 356.79904 356.79904 1190000 -8994.927 -8994.927 -9136.5837 -9136.5837 274.04449 274.04449 92483.663 92483.663 2696.1034 2696.1034 Loop time of 20.387 on 1 procs for 1000 steps with 4000 atoms Performance: 4.238 ns/day, 5.663 hours/ns, 49.051 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.169 | 20.169 | 20.169 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044748 | 0.044748 | 0.044748 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15369 | 0.15369 | 0.15369 | 0.0 | 0.75 Other | | 0.01925 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565784 ave 565784 max 565784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565784 Ave neighs/atom = 141.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206118149593, Press = 0.739336544879353 Setting up Verlet run ... Unit style : metal Current step : 1190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1190000 -8994.927 -8994.927 -9136.5837 -9136.5837 274.04449 274.04449 92483.663 92483.663 2696.1034 2696.1034 1191000 -8996.8396 -8996.8396 -9134.4475 -9134.4475 266.21166 266.21166 92493.152 92493.152 469.21572 469.21572 Loop time of 21.0864 on 1 procs for 1000 steps with 4000 atoms Performance: 4.097 ns/day, 5.857 hours/ns, 47.424 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.864 | 20.864 | 20.864 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045612 | 0.045612 | 0.045612 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15661 | 0.15661 | 0.15661 | 0.0 | 0.74 Other | | 0.01995 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566130 ave 566130 max 566130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566130 Ave neighs/atom = 141.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206938123706, Press = 0.762590565222352 Setting up Verlet run ... Unit style : metal Current step : 1191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1191000 -8996.8396 -8996.8396 -9134.4475 -9134.4475 266.21166 266.21166 92493.152 92493.152 469.21572 469.21572 1192000 -8996.9243 -8996.9243 -9136.1302 -9136.1302 269.3034 269.3034 92571.084 92571.084 -1581.7247 -1581.7247 Loop time of 20.6217 on 1 procs for 1000 steps with 4000 atoms Performance: 4.190 ns/day, 5.728 hours/ns, 48.493 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.403 | 20.403 | 20.403 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044973 | 0.044973 | 0.044973 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.75 Other | | 0.01941 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565510 ave 565510 max 565510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565510 Ave neighs/atom = 141.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20681125811, Press = 0.756370088262447 Setting up Verlet run ... Unit style : metal Current step : 1192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1192000 -8996.9243 -8996.9243 -9136.1302 -9136.1302 269.3034 269.3034 92571.084 92571.084 -1581.7247 -1581.7247 1193000 -8993.6389 -8993.6389 -9137.8318 -9137.8318 278.95092 278.95092 92535.476 92535.476 2208.4261 2208.4261 Loop time of 20.7317 on 1 procs for 1000 steps with 4000 atoms Performance: 4.168 ns/day, 5.759 hours/ns, 48.235 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.512 | 20.512 | 20.512 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044888 | 0.044888 | 0.044888 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.75 Other | | 0.01956 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564970 ave 564970 max 564970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564970 Ave neighs/atom = 141.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204992224906, Press = 0.740007865373228 Setting up Verlet run ... Unit style : metal Current step : 1193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1193000 -8993.6389 -8993.6389 -9137.8318 -9137.8318 278.95092 278.95092 92535.476 92535.476 2208.4261 2208.4261 1194000 -8996.4606 -8996.4606 -9133.599 -9133.599 265.3036 265.3036 92445.957 92445.957 1678.5437 1678.5437 Loop time of 20.2965 on 1 procs for 1000 steps with 4000 atoms Performance: 4.257 ns/day, 5.638 hours/ns, 49.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.078 | 20.078 | 20.078 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044905 | 0.044905 | 0.044905 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.76 Other | | 0.0196 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565510 ave 565510 max 565510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565510 Ave neighs/atom = 141.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204267992793, Press = 0.740848924990488 Setting up Verlet run ... Unit style : metal Current step : 1194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1194000 -8996.4606 -8996.4606 -9133.599 -9133.599 265.3036 265.3036 92445.957 92445.957 1678.5437 1678.5437 1195000 -8994.0694 -8994.0694 -9136.1631 -9136.1631 274.88991 274.88991 92530.054 92530.054 124.90021 124.90021 Loop time of 20.6916 on 1 procs for 1000 steps with 4000 atoms Performance: 4.176 ns/day, 5.748 hours/ns, 48.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.472 | 20.472 | 20.472 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04519 | 0.04519 | 0.04519 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.75 Other | | 0.01949 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565934 ave 565934 max 565934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565934 Ave neighs/atom = 141.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202816277216, Press = 0.732156473318916 Setting up Verlet run ... Unit style : metal Current step : 1195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1195000 -8994.0694 -8994.0694 -9136.1631 -9136.1631 274.88991 274.88991 92530.054 92530.054 124.90021 124.90021 1196000 -8995.8007 -8995.8007 -9136.5218 -9136.5218 272.23444 272.23444 92448.048 92448.048 977.68904 977.68904 Loop time of 20.567 on 1 procs for 1000 steps with 4000 atoms Performance: 4.201 ns/day, 5.713 hours/ns, 48.622 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.334 | 20.334 | 20.334 | 0.0 | 98.87 Neigh | 0.013107 | 0.013107 | 0.013107 | 0.0 | 0.06 Comm | 0.04509 | 0.04509 | 0.04509 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15483 | 0.15483 | 0.15483 | 0.0 | 0.75 Other | | 0.01949 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565790 ave 565790 max 565790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565790 Ave neighs/atom = 141.447 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.202500036106, Press = 0.72668547285839 Setting up Verlet run ... Unit style : metal Current step : 1196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1196000 -8995.8007 -8995.8007 -9136.5218 -9136.5218 272.23444 272.23444 92448.048 92448.048 977.68904 977.68904 1197000 -8992.9572 -8992.9572 -9133.5018 -9133.5018 271.89318 271.89318 92528.855 92528.855 -543.93359 -543.93359 Loop time of 20.5785 on 1 procs for 1000 steps with 4000 atoms Performance: 4.199 ns/day, 5.716 hours/ns, 48.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.359 | 20.359 | 20.359 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045117 | 0.045117 | 0.045117 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15446 | 0.15446 | 0.15446 | 0.0 | 0.75 Other | | 0.01964 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565706 ave 565706 max 565706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565706 Ave neighs/atom = 141.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200554326144, Press = 0.717437123541214 Setting up Verlet run ... Unit style : metal Current step : 1197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1197000 -8992.9572 -8992.9572 -9133.5018 -9133.5018 271.89318 271.89318 92528.855 92528.855 -543.93359 -543.93359 1198000 -8996.444 -8996.444 -9136.4069 -9136.4069 270.76761 270.76761 92472.83 92472.83 2430.8911 2430.8911 Loop time of 20.5217 on 1 procs for 1000 steps with 4000 atoms Performance: 4.210 ns/day, 5.700 hours/ns, 48.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.302 | 20.302 | 20.302 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044867 | 0.044867 | 0.044867 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15468 | 0.15468 | 0.15468 | 0.0 | 0.75 Other | | 0.01967 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565426 ave 565426 max 565426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565426 Ave neighs/atom = 141.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20062289617, Press = 0.747594797646114 Setting up Verlet run ... Unit style : metal Current step : 1198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1198000 -8996.444 -8996.444 -9136.4069 -9136.4069 270.76761 270.76761 92472.83 92472.83 2430.8911 2430.8911 1199000 -8994.4555 -8994.4555 -9136.9808 -9136.9808 275.72497 275.72497 92527.011 92527.011 -1257.8198 -1257.8198 Loop time of 20.1563 on 1 procs for 1000 steps with 4000 atoms Performance: 4.287 ns/day, 5.599 hours/ns, 49.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.94 | 19.94 | 19.94 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04448 | 0.04448 | 0.04448 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.76 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566090 ave 566090 max 566090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566090 Ave neighs/atom = 141.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200950782298, Press = 0.735738639825614 Setting up Verlet run ... Unit style : metal Current step : 1199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1199000 -8994.4555 -8994.4555 -9136.9808 -9136.9808 275.72497 275.72497 92527.011 92527.011 -1257.8198 -1257.8198 1200000 -8992.0202 -8992.0202 -9134.6433 -9134.6433 275.91402 275.91402 92464.457 92464.457 4309.3524 4309.3524 Loop time of 21.0112 on 1 procs for 1000 steps with 4000 atoms Performance: 4.112 ns/day, 5.836 hours/ns, 47.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.771 | 20.771 | 20.771 | 0.0 | 98.86 Neigh | 0.018352 | 0.018352 | 0.018352 | 0.0 | 0.09 Comm | 0.045706 | 0.045706 | 0.045706 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.74 Other | | 0.01962 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565652 ave 565652 max 565652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565652 Ave neighs/atom = 141.413 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.201309804432, Press = 0.74213231402429 Setting up Verlet run ... Unit style : metal Current step : 1200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1200000 -8992.0202 -8992.0202 -9134.6433 -9134.6433 275.91402 275.91402 92464.457 92464.457 4309.3524 4309.3524 1201000 -8997.8428 -8997.8428 -9136.8043 -9136.8043 268.83056 268.83056 92530.173 92530.173 114.58778 114.58778 Loop time of 20.2338 on 1 procs for 1000 steps with 4000 atoms Performance: 4.270 ns/day, 5.620 hours/ns, 49.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.016 | 20.016 | 20.016 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044674 | 0.044674 | 0.044674 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1534 | 0.1534 | 0.1534 | 0.0 | 0.76 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566034 ave 566034 max 566034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566034 Ave neighs/atom = 141.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20054693984, Press = 0.718478060702926 Setting up Verlet run ... Unit style : metal Current step : 1201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1201000 -8997.8428 -8997.8428 -9136.8043 -9136.8043 268.83056 268.83056 92530.173 92530.173 114.58778 114.58778 1202000 -8993.6635 -8993.6635 -9135.1346 -9135.1346 273.68533 273.68533 92547.98 92547.98 -1708.5517 -1708.5517 Loop time of 20.709 on 1 procs for 1000 steps with 4000 atoms Performance: 4.172 ns/day, 5.752 hours/ns, 48.288 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.489 | 20.489 | 20.489 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045111 | 0.045111 | 0.045111 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.75 Other | | 0.01963 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565582 ave 565582 max 565582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565582 Ave neighs/atom = 141.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199701112987, Press = 0.727478022095995 Setting up Verlet run ... Unit style : metal Current step : 1202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1202000 -8993.6635 -8993.6635 -9135.1346 -9135.1346 273.68533 273.68533 92547.98 92547.98 -1708.5517 -1708.5517 1203000 -8996.4897 -8996.4897 -9137.4988 -9137.4988 272.79166 272.79166 92544.351 92544.351 -444.02971 -444.02971 Loop time of 20.7633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.161 ns/day, 5.768 hours/ns, 48.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.525 | 20.525 | 20.525 | 0.0 | 98.85 Neigh | 0.018515 | 0.018515 | 0.018515 | 0.0 | 0.09 Comm | 0.044923 | 0.044923 | 0.044923 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15519 | 0.15519 | 0.15519 | 0.0 | 0.75 Other | | 0.01956 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565552 ave 565552 max 565552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565552 Ave neighs/atom = 141.388 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.199903952937, Press = 0.717336265566792 Setting up Verlet run ... Unit style : metal Current step : 1203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1203000 -8996.4897 -8996.4897 -9137.4988 -9137.4988 272.79166 272.79166 92544.351 92544.351 -444.02971 -444.02971 1204000 -8996.0445 -8996.0445 -9136.8636 -9136.8636 272.42399 272.42399 92515.219 92515.219 -2688.3555 -2688.3555 Loop time of 20.569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.200 ns/day, 5.714 hours/ns, 48.617 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.331 | 20.331 | 20.331 | 0.0 | 98.84 Neigh | 0.019044 | 0.019044 | 0.019044 | 0.0 | 0.09 Comm | 0.045015 | 0.045015 | 0.045015 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.75 Other | | 0.01933 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565348 ave 565348 max 565348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565348 Ave neighs/atom = 141.337 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198162187283, Press = 0.722405707793192 Setting up Verlet run ... Unit style : metal Current step : 1204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1204000 -8996.0445 -8996.0445 -9136.8636 -9136.8636 272.42399 272.42399 92515.219 92515.219 -2688.3555 -2688.3555 1205000 -8996.8413 -8996.8413 -9137.8658 -9137.8658 272.82155 272.82155 92573.985 92573.985 1015.4531 1015.4531 Loop time of 20.2429 on 1 procs for 1000 steps with 4000 atoms Performance: 4.268 ns/day, 5.623 hours/ns, 49.400 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.026 | 20.026 | 20.026 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044652 | 0.044652 | 0.044652 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15298 | 0.15298 | 0.15298 | 0.0 | 0.76 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565452 ave 565452 max 565452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565452 Ave neighs/atom = 141.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197908340812, Press = 0.731971153710652 Setting up Verlet run ... Unit style : metal Current step : 1205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1205000 -8996.8413 -8996.8413 -9137.8658 -9137.8658 272.82155 272.82155 92573.985 92573.985 1015.4531 1015.4531 1206000 -8989.6869 -8989.6869 -9134.2659 -9134.2659 279.69791 279.69791 92583.477 92583.477 -1677.0738 -1677.0738 Loop time of 20.5642 on 1 procs for 1000 steps with 4000 atoms Performance: 4.201 ns/day, 5.712 hours/ns, 48.628 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.345 | 20.345 | 20.345 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045386 | 0.045386 | 0.045386 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.75 Other | | 0.0196 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565164 ave 565164 max 565164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565164 Ave neighs/atom = 141.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198076119015, Press = 0.740256465232346 Setting up Verlet run ... Unit style : metal Current step : 1206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1206000 -8989.6869 -8989.6869 -9134.2659 -9134.2659 279.69791 279.69791 92583.477 92583.477 -1677.0738 -1677.0738 1207000 -8996.748 -8996.748 -9138.1456 -9138.1456 273.54324 273.54324 92605.994 92605.994 -1716.0494 -1716.0494 Loop time of 20.1963 on 1 procs for 1000 steps with 4000 atoms Performance: 4.278 ns/day, 5.610 hours/ns, 49.514 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.962 | 19.962 | 19.962 | 0.0 | 98.84 Neigh | 0.017413 | 0.017413 | 0.017413 | 0.0 | 0.09 Comm | 0.044426 | 0.044426 | 0.044426 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.76 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565322 ave 565322 max 565322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565322 Ave neighs/atom = 141.331 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.199150925806, Press = 0.703637243353051 Setting up Verlet run ... Unit style : metal Current step : 1207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1207000 -8996.748 -8996.748 -9138.1456 -9138.1456 273.54324 273.54324 92605.994 92605.994 -1716.0494 -1716.0494 1208000 -8993.6085 -8993.6085 -9136.5024 -9136.5024 276.4378 276.4378 92598.072 92598.072 -1107.2638 -1107.2638 Loop time of 20.4907 on 1 procs for 1000 steps with 4000 atoms Performance: 4.217 ns/day, 5.692 hours/ns, 48.803 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.272 | 20.272 | 20.272 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044823 | 0.044823 | 0.044823 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.75 Other | | 0.01947 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564980 ave 564980 max 564980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564980 Ave neighs/atom = 141.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199504140927, Press = 0.74402956268909 Setting up Verlet run ... Unit style : metal Current step : 1208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1208000 -8993.6085 -8993.6085 -9136.5024 -9136.5024 276.4378 276.4378 92598.072 92598.072 -1107.2638 -1107.2638 1209000 -8999.8021 -8999.8021 -9140.3443 -9140.3443 271.88825 271.88825 92530.168 92530.168 -37.223552 -37.223552 Loop time of 20.4131 on 1 procs for 1000 steps with 4000 atoms Performance: 4.233 ns/day, 5.670 hours/ns, 48.988 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.182 | 20.182 | 20.182 | 0.0 | 98.87 Neigh | 0.013078 | 0.013078 | 0.013078 | 0.0 | 0.06 Comm | 0.044829 | 0.044829 | 0.044829 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15369 | 0.15369 | 0.15369 | 0.0 | 0.75 Other | | 0.01924 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564656 ave 564656 max 564656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564656 Ave neighs/atom = 141.164 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198874203981, Press = 0.727004221733448 Setting up Verlet run ... Unit style : metal Current step : 1209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1209000 -8999.8021 -8999.8021 -9140.3443 -9140.3443 271.88825 271.88825 92530.168 92530.168 -37.223552 -37.223552 1210000 -8996.4984 -8996.4984 -9139.8431 -9139.8431 277.31012 277.31012 92516.15 92516.15 -1165.7984 -1165.7984 Loop time of 20.8305 on 1 procs for 1000 steps with 4000 atoms Performance: 4.148 ns/day, 5.786 hours/ns, 48.006 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.61 | 20.61 | 20.61 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045406 | 0.045406 | 0.045406 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15521 | 0.15521 | 0.15521 | 0.0 | 0.75 Other | | 0.01974 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565454 ave 565454 max 565454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565454 Ave neighs/atom = 141.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198320956342, Press = 0.731042970994212 Setting up Verlet run ... Unit style : metal Current step : 1210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1210000 -8996.4984 -8996.4984 -9139.8431 -9139.8431 277.31012 277.31012 92516.15 92516.15 -1165.7984 -1165.7984 1211000 -8998.1681 -8998.1681 -9140.6319 -9140.6319 275.60578 275.60578 92585.202 92585.202 -1314.0123 -1314.0123 Loop time of 20.7134 on 1 procs for 1000 steps with 4000 atoms Performance: 4.171 ns/day, 5.754 hours/ns, 48.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.474 | 20.474 | 20.474 | 0.0 | 98.84 Neigh | 0.019829 | 0.019829 | 0.019829 | 0.0 | 0.10 Comm | 0.045044 | 0.045044 | 0.045044 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15507 | 0.15507 | 0.15507 | 0.0 | 0.75 Other | | 0.01938 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565328 ave 565328 max 565328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565328 Ave neighs/atom = 141.332 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.196685948132, Press = 0.698551248295272 Setting up Verlet run ... Unit style : metal Current step : 1211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1211000 -8998.1681 -8998.1681 -9140.6319 -9140.6319 275.60578 275.60578 92585.202 92585.202 -1314.0123 -1314.0123 1212000 -9000.4759 -9000.4759 -9141.3892 -9141.3892 272.60628 272.60628 92589.948 92589.948 -282.82063 -282.82063 Loop time of 20.1559 on 1 procs for 1000 steps with 4000 atoms Performance: 4.287 ns/day, 5.599 hours/ns, 49.613 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.939 | 19.939 | 19.939 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044283 | 0.044283 | 0.044283 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15318 | 0.15318 | 0.15318 | 0.0 | 0.76 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565200 ave 565200 max 565200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565200 Ave neighs/atom = 141.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19641894797, Press = 0.731024214485241 Setting up Verlet run ... Unit style : metal Current step : 1212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1212000 -9000.4759 -9000.4759 -9141.3892 -9141.3892 272.60628 272.60628 92589.948 92589.948 -282.82063 -282.82063 1213000 -8997.099 -8997.099 -9136.3574 -9136.3574 269.40465 269.40465 92486.761 92486.761 3794.0707 3794.0707 Loop time of 20.122 on 1 procs for 1000 steps with 4000 atoms Performance: 4.294 ns/day, 5.589 hours/ns, 49.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.905 | 19.905 | 19.905 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044312 | 0.044312 | 0.044312 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15306 | 0.15306 | 0.15306 | 0.0 | 0.76 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565030 ave 565030 max 565030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565030 Ave neighs/atom = 141.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196339204185, Press = 0.712963629021909 Setting up Verlet run ... Unit style : metal Current step : 1213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1213000 -8997.099 -8997.099 -9136.3574 -9136.3574 269.40465 269.40465 92486.761 92486.761 3794.0707 3794.0707 1214000 -9000.3866 -9000.3866 -9138.1663 -9138.1663 266.54415 266.54415 92598.943 92598.943 -1352.2869 -1352.2869 Loop time of 20.5497 on 1 procs for 1000 steps with 4000 atoms Performance: 4.204 ns/day, 5.708 hours/ns, 48.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.313 | 20.313 | 20.313 | 0.0 | 98.85 Neigh | 0.018706 | 0.018706 | 0.018706 | 0.0 | 0.09 Comm | 0.04468 | 0.04468 | 0.04468 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15434 | 0.15434 | 0.15434 | 0.0 | 0.75 Other | | 0.01932 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565582 ave 565582 max 565582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565582 Ave neighs/atom = 141.395 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.195252813005, Press = 0.709126108307598 Setting up Verlet run ... Unit style : metal Current step : 1214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1214000 -9000.3866 -9000.3866 -9138.1663 -9138.1663 266.54415 266.54415 92598.943 92598.943 -1352.2869 -1352.2869 1215000 -8996.9358 -8996.9358 -9139.2483 -9139.2483 275.31308 275.31308 92652.944 92652.944 -262.60476 -262.60476 Loop time of 20.7875 on 1 procs for 1000 steps with 4000 atoms Performance: 4.156 ns/day, 5.774 hours/ns, 48.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.567 | 20.567 | 20.567 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044829 | 0.044829 | 0.044829 | 0.0 | 0.22 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.1557 | 0.1557 | 0.1557 | 0.0 | 0.75 Other | | 0.01963 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565272 ave 565272 max 565272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565272 Ave neighs/atom = 141.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194353774399, Press = 0.727290421178037 Setting up Verlet run ... Unit style : metal Current step : 1215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1215000 -8996.9358 -8996.9358 -9139.2483 -9139.2483 275.31308 275.31308 92652.944 92652.944 -262.60476 -262.60476 1216000 -9002.6498 -9002.6498 -9142.421 -9142.421 270.39696 270.39696 92578.249 92578.249 -563.68811 -563.68811 Loop time of 20.4664 on 1 procs for 1000 steps with 4000 atoms Performance: 4.222 ns/day, 5.685 hours/ns, 48.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.248 | 20.248 | 20.248 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044613 | 0.044613 | 0.044613 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.154 | 0.154 | 0.154 | 0.0 | 0.75 Other | | 0.01943 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564684 ave 564684 max 564684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564684 Ave neighs/atom = 141.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192934167213, Press = 0.70948612113292 Setting up Verlet run ... Unit style : metal Current step : 1216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1216000 -9002.6498 -9002.6498 -9142.421 -9142.421 270.39696 270.39696 92578.249 92578.249 -563.68811 -563.68811 1217000 -8996.737 -8996.737 -9137.5366 -9137.5366 272.38652 272.38652 92631.823 92631.823 -1137.8816 -1137.8816 Loop time of 20.6474 on 1 procs for 1000 steps with 4000 atoms Performance: 4.185 ns/day, 5.735 hours/ns, 48.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.428 | 20.428 | 20.428 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045154 | 0.045154 | 0.045154 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15512 | 0.15512 | 0.15512 | 0.0 | 0.75 Other | | 0.01954 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564906 ave 564906 max 564906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564906 Ave neighs/atom = 141.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192317440785, Press = 0.700224738608391 Setting up Verlet run ... Unit style : metal Current step : 1217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1217000 -8996.737 -8996.737 -9137.5366 -9137.5366 272.38652 272.38652 92631.823 92631.823 -1137.8816 -1137.8816 1218000 -9002.368 -9002.368 -9140.8492 -9140.8492 267.90129 267.90129 92541.935 92541.935 -622.73684 -622.73684 Loop time of 20.3069 on 1 procs for 1000 steps with 4000 atoms Performance: 4.255 ns/day, 5.641 hours/ns, 49.244 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.089 | 20.089 | 20.089 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044549 | 0.044549 | 0.044549 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 0.76 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564812 ave 564812 max 564812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564812 Ave neighs/atom = 141.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190796597034, Press = 0.719217337896832 Setting up Verlet run ... Unit style : metal Current step : 1218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1218000 -9002.368 -9002.368 -9140.8492 -9140.8492 267.90129 267.90129 92541.935 92541.935 -622.73684 -622.73684 1219000 -8996.6975 -8996.6975 -9137.3305 -9137.3305 272.06413 272.06413 92564.54 92564.54 -1363.5697 -1363.5697 Loop time of 20.1227 on 1 procs for 1000 steps with 4000 atoms Performance: 4.294 ns/day, 5.590 hours/ns, 49.695 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.907 | 19.907 | 19.907 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04399 | 0.04399 | 0.04399 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15272 | 0.15272 | 0.15272 | 0.0 | 0.76 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565258 ave 565258 max 565258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565258 Ave neighs/atom = 141.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190261298384, Press = 0.716605774842203 Setting up Verlet run ... Unit style : metal Current step : 1219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1219000 -8996.6975 -8996.6975 -9137.3305 -9137.3305 272.06413 272.06413 92564.54 92564.54 -1363.5697 -1363.5697 1220000 -9001.659 -9001.659 -9140.9348 -9140.9348 269.43856 269.43856 92592.617 92592.617 -1305.0992 -1305.0992 Loop time of 20.8057 on 1 procs for 1000 steps with 4000 atoms Performance: 4.153 ns/day, 5.779 hours/ns, 48.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.585 | 20.585 | 20.585 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045132 | 0.045132 | 0.045132 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1556 | 0.1556 | 0.1556 | 0.0 | 0.75 Other | | 0.01961 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565322 ave 565322 max 565322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565322 Ave neighs/atom = 141.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190369369599, Press = 0.713165703688924 Setting up Verlet run ... Unit style : metal Current step : 1220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1220000 -9001.659 -9001.659 -9140.9348 -9140.9348 269.43856 269.43856 92592.617 92592.617 -1305.0992 -1305.0992 1221000 -8999.6782 -8999.6782 -9138.8629 -9138.8629 269.26215 269.26215 92554.622 92554.622 1376.4503 1376.4503 Loop time of 20.4115 on 1 procs for 1000 steps with 4000 atoms Performance: 4.233 ns/day, 5.670 hours/ns, 48.992 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.193 | 20.193 | 20.193 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044821 | 0.044821 | 0.044821 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.75 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565032 ave 565032 max 565032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565032 Ave neighs/atom = 141.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189881483312, Press = 0.714069755430262 Setting up Verlet run ... Unit style : metal Current step : 1221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1221000 -8999.6782 -8999.6782 -9138.8629 -9138.8629 269.26215 269.26215 92554.622 92554.622 1376.4503 1376.4503 1222000 -8998.6229 -8998.6229 -9141.4793 -9141.4793 276.36536 276.36536 92611.858 92611.858 -1443.1114 -1443.1114 Loop time of 20.3511 on 1 procs for 1000 steps with 4000 atoms Performance: 4.245 ns/day, 5.653 hours/ns, 49.137 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.133 | 20.133 | 20.133 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044589 | 0.044589 | 0.044589 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15386 | 0.15386 | 0.15386 | 0.0 | 0.76 Other | | 0.01928 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565362 ave 565362 max 565362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565362 Ave neighs/atom = 141.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188628700553, Press = 0.722754370645249 Setting up Verlet run ... Unit style : metal Current step : 1222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1222000 -8998.6229 -8998.6229 -9141.4793 -9141.4793 276.36536 276.36536 92611.858 92611.858 -1443.1114 -1443.1114 1223000 -9001.2119 -9001.2119 -9140.7831 -9140.7831 270.00991 270.00991 92576.133 92576.133 683.23729 683.23729 Loop time of 20.2141 on 1 procs for 1000 steps with 4000 atoms Performance: 4.274 ns/day, 5.615 hours/ns, 49.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.979 | 19.979 | 19.979 | 0.0 | 98.84 Neigh | 0.018546 | 0.018546 | 0.018546 | 0.0 | 0.09 Comm | 0.044588 | 0.044588 | 0.044588 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.75 Other | | 0.01919 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564548 ave 564548 max 564548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564548 Ave neighs/atom = 141.137 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.188306636101, Press = 0.723717611016061 Setting up Verlet run ... Unit style : metal Current step : 1223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1223000 -9001.2119 -9001.2119 -9140.7831 -9140.7831 270.00991 270.00991 92576.133 92576.133 683.23729 683.23729 1224000 -8994.8409 -8994.8409 -9136.3251 -9136.3251 273.71076 273.71076 92599.09 92599.09 -418.22947 -418.22947 Loop time of 20.634 on 1 procs for 1000 steps with 4000 atoms Performance: 4.187 ns/day, 5.732 hours/ns, 48.464 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.414 | 20.414 | 20.414 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04529 | 0.04529 | 0.04529 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15535 | 0.15535 | 0.15535 | 0.0 | 0.75 Other | | 0.01966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565242 ave 565242 max 565242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565242 Ave neighs/atom = 141.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188852018724, Press = 0.704848289302654 Setting up Verlet run ... Unit style : metal Current step : 1224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1224000 -8994.8409 -8994.8409 -9136.3251 -9136.3251 273.71076 273.71076 92599.09 92599.09 -418.22947 -418.22947 1225000 -8998.7869 -8998.7869 -9139.1778 -9139.1778 271.59586 271.59586 92640.322 92640.322 -886.96346 -886.96346 Loop time of 20.8597 on 1 procs for 1000 steps with 4000 atoms Performance: 4.142 ns/day, 5.794 hours/ns, 47.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.639 | 20.639 | 20.639 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045048 | 0.045048 | 0.045048 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15568 | 0.15568 | 0.15568 | 0.0 | 0.75 Other | | 0.01955 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564824 ave 564824 max 564824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564824 Ave neighs/atom = 141.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189616078295, Press = 0.708312928724301 Setting up Verlet run ... Unit style : metal Current step : 1225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1225000 -8998.7869 -8998.7869 -9139.1778 -9139.1778 271.59586 271.59586 92640.322 92640.322 -886.96346 -886.96346 1226000 -8998.1343 -8998.1343 -9141.1403 -9141.1403 276.65499 276.65499 92585.528 92585.528 -592.47065 -592.47065 Loop time of 20.18 on 1 procs for 1000 steps with 4000 atoms Performance: 4.281 ns/day, 5.606 hours/ns, 49.554 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.962 | 19.962 | 19.962 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044685 | 0.044685 | 0.044685 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15421 | 0.15421 | 0.15421 | 0.0 | 0.76 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564642 ave 564642 max 564642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564642 Ave neighs/atom = 141.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191025468826, Press = 0.696280835462953 Setting up Verlet run ... Unit style : metal Current step : 1226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1226000 -8998.1343 -8998.1343 -9141.1403 -9141.1403 276.65499 276.65499 92585.528 92585.528 -592.47065 -592.47065 1227000 -8994.4295 -8994.4295 -9136.2218 -9136.2218 274.30698 274.30698 92654.709 92654.709 3767.2367 3767.2367 Loop time of 20.5185 on 1 procs for 1000 steps with 4000 atoms Performance: 4.211 ns/day, 5.700 hours/ns, 48.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.299 | 20.299 | 20.299 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044923 | 0.044923 | 0.044923 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.76 Other | | 0.01947 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565300 ave 565300 max 565300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565300 Ave neighs/atom = 141.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191454851233, Press = 0.692930528960457 Setting up Verlet run ... Unit style : metal Current step : 1227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1227000 -8994.4295 -8994.4295 -9136.2218 -9136.2218 274.30698 274.30698 92654.709 92654.709 3767.2367 3767.2367 1228000 -8999.5364 -8999.5364 -9140.9488 -9140.9488 273.57192 273.57192 92732.154 92732.154 -2691.9655 -2691.9655 Loop time of 20.2777 on 1 procs for 1000 steps with 4000 atoms Performance: 4.261 ns/day, 5.633 hours/ns, 49.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.06 | 20.06 | 20.06 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044647 | 0.044647 | 0.044647 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15367 | 0.15367 | 0.15367 | 0.0 | 0.76 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564518 ave 564518 max 564518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564518 Ave neighs/atom = 141.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192616004364, Press = 0.70600346086574 Setting up Verlet run ... Unit style : metal Current step : 1228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1228000 -8999.5364 -8999.5364 -9140.9488 -9140.9488 273.57192 273.57192 92732.154 92732.154 -2691.9655 -2691.9655 1229000 -9002.9425 -9002.9425 -9141.5181 -9141.5181 268.08386 268.08386 92572.665 92572.665 608.24892 608.24892 Loop time of 20.6825 on 1 procs for 1000 steps with 4000 atoms Performance: 4.177 ns/day, 5.745 hours/ns, 48.350 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.463 | 20.463 | 20.463 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045034 | 0.045034 | 0.045034 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.75 Other | | 0.0195 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563978 ave 563978 max 563978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563978 Ave neighs/atom = 140.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193298633402, Press = 0.690494839094067 Setting up Verlet run ... Unit style : metal Current step : 1229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1229000 -9002.9425 -9002.9425 -9141.5181 -9141.5181 268.08386 268.08386 92572.665 92572.665 608.24892 608.24892 1230000 -8992.6506 -8992.6506 -9136.6655 -9136.6655 278.60654 278.60654 92576.639 92576.639 -1091.9808 -1091.9808 Loop time of 20.3566 on 1 procs for 1000 steps with 4000 atoms Performance: 4.244 ns/day, 5.655 hours/ns, 49.124 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.138 | 20.138 | 20.138 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044619 | 0.044619 | 0.044619 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 0.76 Other | | 0.01921 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565120 ave 565120 max 565120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565120 Ave neighs/atom = 141.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193562667164, Press = 0.718468896453184 Setting up Verlet run ... Unit style : metal Current step : 1230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1230000 -8992.6506 -8992.6506 -9136.6655 -9136.6655 278.60654 278.60654 92576.639 92576.639 -1091.9808 -1091.9808 1231000 -9003.7028 -9003.7028 -9143.9598 -9143.9598 271.33656 271.33656 92604.009 92604.009 -2552.0971 -2552.0971 Loop time of 20.2328 on 1 procs for 1000 steps with 4000 atoms Performance: 4.270 ns/day, 5.620 hours/ns, 49.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.003 | 20.003 | 20.003 | 0.0 | 98.86 Neigh | 0.01317 | 0.01317 | 0.01317 | 0.0 | 0.07 Comm | 0.044681 | 0.044681 | 0.044681 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.76 Other | | 0.01917 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564548 ave 564548 max 564548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564548 Ave neighs/atom = 141.137 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.194686469033, Press = 0.709901503065868 Setting up Verlet run ... Unit style : metal Current step : 1231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1231000 -9003.7028 -9003.7028 -9143.9598 -9143.9598 271.33656 271.33656 92604.009 92604.009 -2552.0971 -2552.0971 1232000 -8996.9827 -8996.9827 -9141.4471 -9141.4471 279.47617 279.47617 92716.066 92716.066 -2247.1885 -2247.1885 Loop time of 20.3553 on 1 procs for 1000 steps with 4000 atoms Performance: 4.245 ns/day, 5.654 hours/ns, 49.127 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.137 | 20.137 | 20.137 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044714 | 0.044714 | 0.044714 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.76 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564640 ave 564640 max 564640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564640 Ave neighs/atom = 141.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194845855407, Press = 0.719558602212675 Setting up Verlet run ... Unit style : metal Current step : 1232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1232000 -8996.9827 -8996.9827 -9141.4471 -9141.4471 279.47617 279.47617 92716.066 92716.066 -2247.1885 -2247.1885 1233000 -9001.5204 -9001.5204 -9143.6945 -9143.6945 275.0454 275.0454 92614.322 92614.322 382.15532 382.15532 Loop time of 19.1615 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.323 hours/ns, 52.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.95 | 18.95 | 18.95 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043374 | 0.043374 | 0.043374 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.78 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563912 ave 563912 max 563912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563912 Ave neighs/atom = 140.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195884669369, Press = 0.730896856321944 Setting up Verlet run ... Unit style : metal Current step : 1233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1233000 -9001.5204 -9001.5204 -9143.6945 -9143.6945 275.0454 275.0454 92614.322 92614.322 382.15532 382.15532 1234000 -9000.0956 -9000.0956 -9143.093 -9143.093 276.63817 276.63817 92667.229 92667.229 -5322.9231 -5322.9231 Loop time of 20.4126 on 1 procs for 1000 steps with 4000 atoms Performance: 4.233 ns/day, 5.670 hours/ns, 48.989 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.194 | 20.194 | 20.194 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044737 | 0.044737 | 0.044737 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.76 Other | | 0.01938 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564696 ave 564696 max 564696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564696 Ave neighs/atom = 141.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196036900732, Press = 0.700633603456996 Setting up Verlet run ... Unit style : metal Current step : 1234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1234000 -9000.0956 -9000.0956 -9143.093 -9143.093 276.63817 276.63817 92667.229 92667.229 -5322.9231 -5322.9231 1235000 -9003.2761 -9003.2761 -9143.5428 -9143.5428 271.35535 271.35535 92552.079 92552.079 1583.2001 1583.2001 Loop time of 19.3412 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.373 hours/ns, 51.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.128 | 19.128 | 19.128 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043582 | 0.043582 | 0.043582 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.78 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564312 ave 564312 max 564312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564312 Ave neighs/atom = 141.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195230570979, Press = 0.719386052741259 Setting up Verlet run ... Unit style : metal Current step : 1235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1235000 -9003.2761 -9003.2761 -9143.5428 -9143.5428 271.35535 271.35535 92552.079 92552.079 1583.2001 1583.2001 1236000 -9000.237 -9000.237 -9141.1344 -9141.1344 272.57565 272.57565 92641.913 92641.913 -323.18488 -323.18488 Loop time of 18.8987 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.250 hours/ns, 52.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.689 | 18.689 | 18.689 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043036 | 0.043036 | 0.043036 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14832 | 0.14832 | 0.14832 | 0.0 | 0.78 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565222 ave 565222 max 565222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565222 Ave neighs/atom = 141.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194780356911, Press = 0.713720310348668 Setting up Verlet run ... Unit style : metal Current step : 1236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1236000 -9000.237 -9000.237 -9141.1344 -9141.1344 272.57565 272.57565 92641.913 92641.913 -323.18488 -323.18488 1237000 -9002.0456 -9002.0456 -9141.8877 -9141.8877 270.53406 270.53406 92633.884 92633.884 -1.1716376 -1.1716376 Loop time of 19.5978 on 1 procs for 1000 steps with 4000 atoms Performance: 4.409 ns/day, 5.444 hours/ns, 51.026 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.364 | 19.364 | 19.364 | 0.0 | 98.81 Neigh | 0.017791 | 0.017791 | 0.017791 | 0.0 | 0.09 Comm | 0.044021 | 0.044021 | 0.044021 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.78 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564808 ave 564808 max 564808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564808 Ave neighs/atom = 141.202 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.194936854456, Press = 0.728319780943913 Setting up Verlet run ... Unit style : metal Current step : 1237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1237000 -9002.0456 -9002.0456 -9141.8877 -9141.8877 270.53406 270.53406 92633.884 92633.884 -1.1716376 -1.1716376 1238000 -9003.3859 -9003.3859 -9141.9347 -9141.9347 268.03206 268.03206 92651.598 92651.598 -3056.3542 -3056.3542 Loop time of 18.6204 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.705 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.411 | 18.411 | 18.411 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042831 | 0.042831 | 0.042831 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.79 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564956 ave 564956 max 564956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564956 Ave neighs/atom = 141.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193645143928, Press = 0.695031857553228 Setting up Verlet run ... Unit style : metal Current step : 1238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1238000 -9003.3859 -9003.3859 -9141.9347 -9141.9347 268.03206 268.03206 92651.598 92651.598 -3056.3542 -3056.3542 1239000 -9003.4365 -9003.4365 -9143.7902 -9143.7902 271.52368 271.52368 92610.18 92610.18 -537.15643 -537.15643 Loop time of 19.1181 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.306 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.906 | 18.906 | 18.906 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043496 | 0.043496 | 0.043496 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564414 ave 564414 max 564414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564414 Ave neighs/atom = 141.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193933448575, Press = 0.729881616677532 Setting up Verlet run ... Unit style : metal Current step : 1239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1239000 -9003.4365 -9003.4365 -9143.7902 -9143.7902 271.52368 271.52368 92610.18 92610.18 -537.15643 -537.15643 1240000 -8996.1456 -8996.1456 -9139.7545 -9139.7545 277.82109 277.82109 92713.245 92713.245 -3276.1213 -3276.1213 Loop time of 18.3519 on 1 procs for 1000 steps with 4000 atoms Performance: 4.708 ns/day, 5.098 hours/ns, 54.490 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.144 | 18.144 | 18.144 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042401 | 0.042401 | 0.042401 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1467 | 0.1467 | 0.1467 | 0.0 | 0.80 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564828 ave 564828 max 564828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564828 Ave neighs/atom = 141.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195106584253, Press = 0.704235991247823 Setting up Verlet run ... Unit style : metal Current step : 1240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1240000 -8996.1456 -8996.1456 -9139.7545 -9139.7545 277.82109 277.82109 92713.245 92713.245 -3276.1213 -3276.1213 1241000 -9002.1673 -9002.1673 -9144.8899 -9144.8899 276.10657 276.10657 92620.943 92620.943 931.22523 931.22523 Loop time of 18.4012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.695 ns/day, 5.111 hours/ns, 54.344 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.168 | 18.168 | 18.168 | 0.0 | 98.73 Neigh | 0.026416 | 0.026416 | 0.026416 | 0.0 | 0.14 Comm | 0.042512 | 0.042512 | 0.042512 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14619 | 0.14619 | 0.14619 | 0.0 | 0.79 Other | | 0.01814 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564550 ave 564550 max 564550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564550 Ave neighs/atom = 141.137 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.195643501084, Press = 0.696926039253609 Setting up Verlet run ... Unit style : metal Current step : 1241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1241000 -9002.1673 -9002.1673 -9144.8899 -9144.8899 276.10657 276.10657 92620.943 92620.943 931.22523 931.22523 1242000 -9004.2194 -9004.2194 -9146.3519 -9146.3519 274.96494 274.96494 92649.368 92649.368 355.4935 355.4935 Loop time of 18.6747 on 1 procs for 1000 steps with 4000 atoms Performance: 4.627 ns/day, 5.187 hours/ns, 53.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.466 | 18.466 | 18.466 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042743 | 0.042743 | 0.042743 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14728 | 0.14728 | 0.14728 | 0.0 | 0.79 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564674 ave 564674 max 564674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564674 Ave neighs/atom = 141.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196894730353, Press = 0.694753142166706 Setting up Verlet run ... Unit style : metal Current step : 1242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1242000 -9004.2194 -9004.2194 -9146.3519 -9146.3519 274.96494 274.96494 92649.368 92649.368 355.4935 355.4935 1243000 -9003.244 -9003.244 -9142.7157 -9142.7157 269.8174 269.8174 92628.702 92628.702 -939.71809 -939.71809 Loop time of 19.3662 on 1 procs for 1000 steps with 4000 atoms Performance: 4.461 ns/day, 5.379 hours/ns, 51.636 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.153 | 19.153 | 19.153 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043701 | 0.043701 | 0.043701 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 0.78 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564484 ave 564484 max 564484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564484 Ave neighs/atom = 141.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196064648482, Press = 0.695679268512855 Setting up Verlet run ... Unit style : metal Current step : 1243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1243000 -9003.244 -9003.244 -9142.7157 -9142.7157 269.8174 269.8174 92628.702 92628.702 -939.71809 -939.71809 1244000 -9005.833 -9005.833 -9145.6218 -9145.6218 270.4309 270.4309 92631.182 92631.182 -576.3887 -576.3887 Loop time of 19.6919 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.476 | 19.476 | 19.476 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043769 | 0.043769 | 0.043769 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.15303 | 0.15303 | 0.15303 | 0.0 | 0.78 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564624 ave 564624 max 564624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564624 Ave neighs/atom = 141.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196967288063, Press = 0.707152214927633 Setting up Verlet run ... Unit style : metal Current step : 1244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1244000 -9005.833 -9005.833 -9145.6218 -9145.6218 270.4309 270.4309 92631.182 92631.182 -576.3887 -576.3887 1245000 -9003.4373 -9003.4373 -9143.8674 -9143.8674 271.6715 271.6715 92616.134 92616.134 694.21501 694.21501 Loop time of 19.4997 on 1 procs for 1000 steps with 4000 atoms Performance: 4.431 ns/day, 5.417 hours/ns, 51.283 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.268 | 19.268 | 19.268 | 0.0 | 98.81 Neigh | 0.018343 | 0.018343 | 0.018343 | 0.0 | 0.09 Comm | 0.043844 | 0.043844 | 0.043844 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15077 | 0.15077 | 0.15077 | 0.0 | 0.77 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564578 ave 564578 max 564578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564578 Ave neighs/atom = 141.144 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.195191697309, Press = 0.722669499566303 Setting up Verlet run ... Unit style : metal Current step : 1245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1245000 -9003.4373 -9003.4373 -9143.8674 -9143.8674 271.6715 271.6715 92616.134 92616.134 694.21501 694.21501 1246000 -9004.9408 -9004.9408 -9146.564 -9146.564 273.97966 273.97966 92586.647 92586.647 1675.0527 1675.0527 Loop time of 20.1061 on 1 procs for 1000 steps with 4000 atoms Performance: 4.297 ns/day, 5.585 hours/ns, 49.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.872 | 19.872 | 19.872 | 0.0 | 98.84 Neigh | 0.017731 | 0.017731 | 0.017731 | 0.0 | 0.09 Comm | 0.044273 | 0.044273 | 0.044273 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1525 | 0.1525 | 0.1525 | 0.0 | 0.76 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564272 ave 564272 max 564272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564272 Ave neighs/atom = 141.068 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.194993258901, Press = 0.692624530405612 Setting up Verlet run ... Unit style : metal Current step : 1246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1246000 -9004.9408 -9004.9408 -9146.564 -9146.564 273.97966 273.97966 92586.647 92586.647 1675.0527 1675.0527 1247000 -9000.3796 -9000.3796 -9144.9265 -9144.9265 279.63578 279.63578 92645.714 92645.714 -3130.6816 -3130.6816 Loop time of 19.6045 on 1 procs for 1000 steps with 4000 atoms Performance: 4.407 ns/day, 5.446 hours/ns, 51.009 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.391 | 19.391 | 19.391 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043619 | 0.043619 | 0.043619 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 0.77 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564854 ave 564854 max 564854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564854 Ave neighs/atom = 141.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19667321819, Press = 0.704961152656526 Setting up Verlet run ... Unit style : metal Current step : 1247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1247000 -9000.3796 -9000.3796 -9144.9265 -9144.9265 279.63578 279.63578 92645.714 92645.714 -3130.6816 -3130.6816 1248000 -9005.3201 -9005.3201 -9145.277 -9145.277 270.75622 270.75622 92632.267 92632.267 280.76869 280.76869 Loop time of 19.3363 on 1 procs for 1000 steps with 4000 atoms Performance: 4.468 ns/day, 5.371 hours/ns, 51.716 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.125 | 19.125 | 19.125 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0434 | 0.0434 | 0.0434 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.77 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564488 ave 564488 max 564488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564488 Ave neighs/atom = 141.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196958203896, Press = 0.7236143844929 Setting up Verlet run ... Unit style : metal Current step : 1248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1248000 -9005.3201 -9005.3201 -9145.277 -9145.277 270.75622 270.75622 92632.267 92632.267 280.76869 280.76869 1249000 -9003.2037 -9003.2037 -9143.9468 -9143.9468 272.27708 272.27708 92679.243 92679.243 -1859.4721 -1859.4721 Loop time of 19.9922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.019 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.763 | 19.763 | 19.763 | 0.0 | 98.86 Neigh | 0.013248 | 0.013248 | 0.013248 | 0.0 | 0.07 Comm | 0.044204 | 0.044204 | 0.044204 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15233 | 0.15233 | 0.15233 | 0.0 | 0.76 Other | | 0.01894 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564764 ave 564764 max 564764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564764 Ave neighs/atom = 141.191 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.19805378537, Press = 0.707347827589349 Setting up Verlet run ... Unit style : metal Current step : 1249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1249000 -9003.2037 -9003.2037 -9143.9468 -9143.9468 272.27708 272.27708 92679.243 92679.243 -1859.4721 -1859.4721 1250000 -9002.1953 -9002.1953 -9143.1222 -9143.1222 272.63269 272.63269 92751.162 92751.162 -3743.7376 -3743.7376 Loop time of 18.339 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.094 hours/ns, 54.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.132 | 18.132 | 18.132 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042212 | 0.042212 | 0.042212 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14634 | 0.14634 | 0.14634 | 0.0 | 0.80 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564262 ave 564262 max 564262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564262 Ave neighs/atom = 141.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197453446168, Press = 0.668980698878168 Setting up Verlet run ... Unit style : metal Current step : 1250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1250000 -9002.1953 -9002.1953 -9143.1222 -9143.1222 272.63269 272.63269 92751.162 92751.162 -3743.7376 -3743.7376 1251000 -9009.0766 -9009.0766 -9148.5537 -9148.5537 269.82797 269.82797 92658.201 92658.201 -1730.2132 -1730.2132 Loop time of 19.0633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.295 hours/ns, 52.457 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.852 | 18.852 | 18.852 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043083 | 0.043083 | 0.043083 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.78 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563704 ave 563704 max 563704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563704 Ave neighs/atom = 140.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196605155572, Press = 0.69859650016652 Setting up Verlet run ... Unit style : metal Current step : 1251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1251000 -9009.0766 -9009.0766 -9148.5537 -9148.5537 269.82797 269.82797 92658.201 92658.201 -1730.2132 -1730.2132 1252000 -9003.5294 -9003.5294 -9143.2885 -9143.2885 270.37343 270.37343 92671.697 92671.697 -379.78566 -379.78566 Loop time of 19.6552 on 1 procs for 1000 steps with 4000 atoms Performance: 4.396 ns/day, 5.460 hours/ns, 50.877 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.441 | 19.441 | 19.441 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043912 | 0.043912 | 0.043912 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15134 | 0.15134 | 0.15134 | 0.0 | 0.77 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564308 ave 564308 max 564308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564308 Ave neighs/atom = 141.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195865181802, Press = 0.712345900241198 Setting up Verlet run ... Unit style : metal Current step : 1252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1252000 -9003.5294 -9003.5294 -9143.2885 -9143.2885 270.37343 270.37343 92671.697 92671.697 -379.78566 -379.78566 1253000 -9007.3743 -9007.3743 -9147.1451 -9147.1451 270.39613 270.39613 92654.681 92654.681 -1770.5341 -1770.5341 Loop time of 18.553 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.154 hours/ns, 53.900 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.326 | 18.326 | 18.326 | 0.0 | 98.77 Neigh | 0.018414 | 0.018414 | 0.018414 | 0.0 | 0.10 Comm | 0.042944 | 0.042944 | 0.042944 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 0.80 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565206 ave 565206 max 565206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565206 Ave neighs/atom = 141.302 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.194447818083, Press = 0.702739857049001 Setting up Verlet run ... Unit style : metal Current step : 1253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1253000 -9007.3743 -9007.3743 -9147.1451 -9147.1451 270.39613 270.39613 92654.681 92654.681 -1770.5341 -1770.5341 1254000 -8999.9139 -8999.9139 -9146.0408 -9146.0408 282.69247 282.69247 92616.928 92616.928 -1219.1499 -1219.1499 Loop time of 19.0676 on 1 procs for 1000 steps with 4000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.857 | 18.857 | 18.857 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043026 | 0.043026 | 0.043026 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14854 | 0.14854 | 0.14854 | 0.0 | 0.78 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564518 ave 564518 max 564518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564518 Ave neighs/atom = 141.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194904559932, Press = 0.708133529460848 Setting up Verlet run ... Unit style : metal Current step : 1254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1254000 -8999.9139 -8999.9139 -9146.0408 -9146.0408 282.69247 282.69247 92616.928 92616.928 -1219.1499 -1219.1499 1255000 -9005.1737 -9005.1737 -9146.8259 -9146.8259 274.03592 274.03592 92650.013 92650.013 915.53759 915.53759 Loop time of 19.7262 on 1 procs for 1000 steps with 4000 atoms Performance: 4.380 ns/day, 5.479 hours/ns, 50.694 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.511 | 19.511 | 19.511 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044312 | 0.044312 | 0.044312 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1518 | 0.1518 | 0.1518 | 0.0 | 0.77 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564968 ave 564968 max 564968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564968 Ave neighs/atom = 141.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196048664334, Press = 0.717161627227278 Setting up Verlet run ... Unit style : metal Current step : 1255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1255000 -9005.1737 -9005.1737 -9146.8259 -9146.8259 274.03592 274.03592 92650.013 92650.013 915.53759 915.53759 1256000 -9007.3687 -9007.3687 -9145.6513 -9145.6513 267.51706 267.51706 92560.678 92560.678 2359.6509 2359.6509 Loop time of 19.4556 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.404 hours/ns, 51.399 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.227 | 19.227 | 19.227 | 0.0 | 98.83 Neigh | 0.014905 | 0.014905 | 0.014905 | 0.0 | 0.08 Comm | 0.043913 | 0.043913 | 0.043913 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15057 | 0.15057 | 0.15057 | 0.0 | 0.77 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564234 ave 564234 max 564234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564234 Ave neighs/atom = 141.059 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.195796687107, Press = 0.717339493479202 Setting up Verlet run ... Unit style : metal Current step : 1256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1256000 -9007.3687 -9007.3687 -9145.6513 -9145.6513 267.51706 267.51706 92560.678 92560.678 2359.6509 2359.6509 1257000 -9008.7702 -9008.7702 -9147.5112 -9147.5112 268.40387 268.40387 92708.038 92708.038 364.71539 364.71539 Loop time of 19.937 on 1 procs for 1000 steps with 4000 atoms Performance: 4.334 ns/day, 5.538 hours/ns, 50.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.722 | 19.722 | 19.722 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043943 | 0.043943 | 0.043943 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.76 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565338 ave 565338 max 565338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565338 Ave neighs/atom = 141.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.1947098344, Press = 0.707691533490877 Setting up Verlet run ... Unit style : metal Current step : 1257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1257000 -9008.7702 -9008.7702 -9147.5112 -9147.5112 268.40387 268.40387 92708.038 92708.038 364.71539 364.71539 1258000 -9006.4211 -9006.4211 -9147.1329 -9147.1329 272.2166 272.2166 92691.054 92691.054 726.05066 726.05066 Loop time of 19.4783 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.411 hours/ns, 51.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.265 | 19.265 | 19.265 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043804 | 0.043804 | 0.043804 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.77 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564374 ave 564374 max 564374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564374 Ave neighs/atom = 141.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194633371591, Press = 0.710500853770601 Setting up Verlet run ... Unit style : metal Current step : 1258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1258000 -9006.4211 -9006.4211 -9147.1329 -9147.1329 272.2166 272.2166 92691.054 92691.054 726.05066 726.05066 1259000 -9003.9677 -9003.9677 -9145.5625 -9145.5625 273.9247 273.9247 92706.816 92706.816 -881.881 -881.881 Loop time of 19.0554 on 1 procs for 1000 steps with 4000 atoms Performance: 4.534 ns/day, 5.293 hours/ns, 52.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.844 | 18.844 | 18.844 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043186 | 0.043186 | 0.043186 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14921 | 0.14921 | 0.14921 | 0.0 | 0.78 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564396 ave 564396 max 564396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564396 Ave neighs/atom = 141.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195654792303, Press = 0.696341672415814 Setting up Verlet run ... Unit style : metal Current step : 1259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1259000 -9003.9677 -9003.9677 -9145.5625 -9145.5625 273.9247 273.9247 92706.816 92706.816 -881.881 -881.881 1260000 -9007.771 -9007.771 -9148.1696 -9148.1696 271.61072 271.61072 92692.407 92692.407 375.03595 375.03595 Loop time of 18.8123 on 1 procs for 1000 steps with 4000 atoms Performance: 4.593 ns/day, 5.226 hours/ns, 53.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 98.79 Neigh | 0.018357 | 0.018357 | 0.018357 | 0.0 | 0.10 Comm | 0.043247 | 0.043247 | 0.043247 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.78 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564840 ave 564840 max 564840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564840 Ave neighs/atom = 141.21 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.195899463193, Press = 0.682587741260499 Setting up Verlet run ... Unit style : metal Current step : 1260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1260000 -9007.771 -9007.771 -9148.1696 -9148.1696 271.61072 271.61072 92692.407 92692.407 375.03595 375.03595 1261000 -9002.7777 -9002.7777 -9144.9681 -9144.9681 275.07687 275.07687 92673.484 92673.484 -2678.5407 -2678.5407 Loop time of 19.8109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.361 ns/day, 5.503 hours/ns, 50.477 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.595 | 19.595 | 19.595 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044282 | 0.044282 | 0.044282 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.77 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564232 ave 564232 max 564232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564232 Ave neighs/atom = 141.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196562231859, Press = 0.688857858283809 Setting up Verlet run ... Unit style : metal Current step : 1261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1261000 -9002.7777 -9002.7777 -9144.9681 -9144.9681 275.07687 275.07687 92673.484 92673.484 -2678.5407 -2678.5407 1262000 -9004.2788 -9004.2788 -9146.2056 -9146.2056 274.56697 274.56697 92655.866 92655.866 832.22015 832.22015 Loop time of 18.8205 on 1 procs for 1000 steps with 4000 atoms Performance: 4.591 ns/day, 5.228 hours/ns, 53.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.597 | 18.597 | 18.597 | 0.0 | 98.81 Neigh | 0.013215 | 0.013215 | 0.013215 | 0.0 | 0.07 Comm | 0.043302 | 0.043302 | 0.043302 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14852 | 0.14852 | 0.14852 | 0.0 | 0.79 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564270 ave 564270 max 564270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564270 Ave neighs/atom = 141.067 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.195845620115, Press = 0.70797930838799 Setting up Verlet run ... Unit style : metal Current step : 1262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1262000 -9004.2788 -9004.2788 -9146.2056 -9146.2056 274.56697 274.56697 92655.866 92655.866 832.22015 832.22015 1263000 -9005.5801 -9005.5801 -9150.0295 -9150.0295 279.4473 279.4473 92709.226 92709.226 -3894.5148 -3894.5148 Loop time of 19.2715 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.353 hours/ns, 51.890 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.04 | 19.04 | 19.04 | 0.0 | 98.80 Neigh | 0.018699 | 0.018699 | 0.018699 | 0.0 | 0.10 Comm | 0.043551 | 0.043551 | 0.043551 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.78 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564140 ave 564140 max 564140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564140 Ave neighs/atom = 141.035 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.195006309942, Press = 0.697268846699535 Setting up Verlet run ... Unit style : metal Current step : 1263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1263000 -9005.5801 -9005.5801 -9150.0295 -9150.0295 279.4473 279.4473 92709.226 92709.226 -3894.5148 -3894.5148 1264000 -9006.4673 -9006.4673 -9146.5647 -9146.5647 271.02786 271.02786 92691.66 92691.66 474.06206 474.06206 Loop time of 19.7007 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.487 | 19.487 | 19.487 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043831 | 0.043831 | 0.043831 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.77 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564246 ave 564246 max 564246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564246 Ave neighs/atom = 141.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193406495743, Press = 0.699102121923576 Setting up Verlet run ... Unit style : metal Current step : 1264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1264000 -9006.4673 -9006.4673 -9146.5647 -9146.5647 271.02786 271.02786 92691.66 92691.66 474.06206 474.06206 1265000 -9009.7656 -9009.7656 -9149.7126 -9149.7126 270.73694 270.73694 92655.628 92655.628 217.73766 217.73766 Loop time of 18.7002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.620 ns/day, 5.195 hours/ns, 53.475 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.492 | 18.492 | 18.492 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042731 | 0.042731 | 0.042731 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1474 | 0.1474 | 0.1474 | 0.0 | 0.79 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564106 ave 564106 max 564106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564106 Ave neighs/atom = 141.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193051983803, Press = 0.688931070341355 Setting up Verlet run ... Unit style : metal Current step : 1265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1265000 -9009.7656 -9009.7656 -9149.7126 -9149.7126 270.73694 270.73694 92655.628 92655.628 217.73766 217.73766 1266000 -9006.0019 -9006.0019 -9146.4043 -9146.4043 271.61783 271.61783 92634.597 92634.597 -3225.2679 -3225.2679 Loop time of 18.5675 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.857 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.36 | 18.36 | 18.36 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042439 | 0.042439 | 0.042439 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1472 | 0.1472 | 0.1472 | 0.0 | 0.79 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564612 ave 564612 max 564612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564612 Ave neighs/atom = 141.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192242868257, Press = 0.669752121289934 Setting up Verlet run ... Unit style : metal Current step : 1266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1266000 -9006.0019 -9006.0019 -9146.4043 -9146.4043 271.61783 271.61783 92634.597 92634.597 -3225.2679 -3225.2679 1267000 -9008.9671 -9008.9671 -9151.6588 -9151.6588 276.04682 276.04682 92616.784 92616.784 -654.88081 -654.88081 Loop time of 18.8679 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.241 hours/ns, 53.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.658 | 18.658 | 18.658 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042937 | 0.042937 | 0.042937 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.79 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564502 ave 564502 max 564502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564502 Ave neighs/atom = 141.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191621139653, Press = 0.685552422765972 Setting up Verlet run ... Unit style : metal Current step : 1267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1267000 -9008.9671 -9008.9671 -9151.6588 -9151.6588 276.04682 276.04682 92616.784 92616.784 -654.88081 -654.88081 1268000 -9007.1649 -9007.1649 -9148.2309 -9148.2309 272.90182 272.90182 92707.552 92707.552 1494.4731 1494.4731 Loop time of 20.294 on 1 procs for 1000 steps with 4000 atoms Performance: 4.257 ns/day, 5.637 hours/ns, 49.276 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.075 | 20.075 | 20.075 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044538 | 0.044538 | 0.044538 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15555 | 0.15555 | 0.15555 | 0.0 | 0.77 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564612 ave 564612 max 564612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564612 Ave neighs/atom = 141.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190661255509, Press = 0.71280838326584 Setting up Verlet run ... Unit style : metal Current step : 1268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1268000 -9007.1649 -9007.1649 -9148.2309 -9148.2309 272.90182 272.90182 92707.552 92707.552 1494.4731 1494.4731 1269000 -9008.7624 -9008.7624 -9147.2083 -9147.2083 267.83312 267.83312 92710.201 92710.201 875.16967 875.16967 Loop time of 19.4479 on 1 procs for 1000 steps with 4000 atoms Performance: 4.443 ns/day, 5.402 hours/ns, 51.419 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.234 | 19.234 | 19.234 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043796 | 0.043796 | 0.043796 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15105 | 0.15105 | 0.15105 | 0.0 | 0.78 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564320 ave 564320 max 564320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564320 Ave neighs/atom = 141.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19077425295, Press = 0.680342799645213 Setting up Verlet run ... Unit style : metal Current step : 1269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1269000 -9008.7624 -9008.7624 -9147.2083 -9147.2083 267.83312 267.83312 92710.201 92710.201 875.16967 875.16967 1270000 -9006.9209 -9006.9209 -9148.5446 -9148.5446 273.98054 273.98054 92747.369 92747.369 -858.01899 -858.01899 Loop time of 19.4923 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.415 hours/ns, 51.302 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.279 | 19.279 | 19.279 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044115 | 0.044115 | 0.044115 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.77 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564388 ave 564388 max 564388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564388 Ave neighs/atom = 141.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191080473668, Press = 0.671444896777462 Setting up Verlet run ... Unit style : metal Current step : 1270000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1270000 -9006.9209 -9006.9209 -9148.5446 -9148.5446 273.98054 273.98054 92747.369 92747.369 -858.01899 -858.01899 1271000 -9012.4073 -9012.4073 -9151.8669 -9151.8669 269.79416 269.79416 92721.174 92721.174 1504.9568 1504.9568 Loop time of 19.1271 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.313 hours/ns, 52.282 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.916 | 18.916 | 18.916 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043385 | 0.043385 | 0.043385 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.78 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563804 ave 563804 max 563804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563804 Ave neighs/atom = 140.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189736907627, Press = 0.686516326822103 Setting up Verlet run ... Unit style : metal Current step : 1271000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1271000 -9012.4073 -9012.4073 -9151.8669 -9151.8669 269.79416 269.79416 92721.174 92721.174 1504.9568 1504.9568 1272000 -9007.3507 -9007.3507 -9149.2718 -9149.2718 274.55597 274.55597 92771.891 92771.891 728.29023 728.29023 Loop time of 18.4299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.688 ns/day, 5.119 hours/ns, 54.260 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.221 | 18.221 | 18.221 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042846 | 0.042846 | 0.042846 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14726 | 0.14726 | 0.14726 | 0.0 | 0.80 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563950 ave 563950 max 563950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563950 Ave neighs/atom = 140.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189307581764, Press = 0.704132169771803 Setting up Verlet run ... Unit style : metal Current step : 1272000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1272000 -9007.3507 -9007.3507 -9149.2718 -9149.2718 274.55597 274.55597 92771.891 92771.891 728.29023 728.29023 1273000 -9007.4311 -9007.4311 -9148.919 -9148.919 273.71805 273.71805 92629.868 92629.868 2432.11 2432.11 Loop time of 19.1637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.323 hours/ns, 52.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.952 | 18.952 | 18.952 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043603 | 0.043603 | 0.043603 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.78 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563722 ave 563722 max 563722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563722 Ave neighs/atom = 140.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188593255888, Press = 0.696820794212461 Setting up Verlet run ... Unit style : metal Current step : 1273000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1273000 -9007.4311 -9007.4311 -9148.919 -9148.919 273.71805 273.71805 92629.868 92629.868 2432.11 2432.11 1274000 -9008.9583 -9008.9583 -9147.8777 -9147.8777 268.7489 268.7489 92689.368 92689.368 -43.878993 -43.878993 Loop time of 19.6503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.458 hours/ns, 50.890 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.436 | 19.436 | 19.436 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043776 | 0.043776 | 0.043776 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15122 | 0.15122 | 0.15122 | 0.0 | 0.77 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564636 ave 564636 max 564636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564636 Ave neighs/atom = 141.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188503079671, Press = 0.677469944331001 Setting up Verlet run ... Unit style : metal Current step : 1274000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1274000 -9008.9583 -9008.9583 -9147.8777 -9147.8777 268.7489 268.7489 92689.368 92689.368 -43.878993 -43.878993 1275000 -9005.1978 -9005.1978 -9146.45 -9146.45 273.26202 273.26202 92635.905 92635.905 1891.3753 1891.3753 Loop time of 18.4599 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.172 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.252 | 18.252 | 18.252 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042497 | 0.042497 | 0.042497 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14702 | 0.14702 | 0.14702 | 0.0 | 0.80 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564536 ave 564536 max 564536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564536 Ave neighs/atom = 141.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188236696507, Press = 0.684263110872656 Setting up Verlet run ... Unit style : metal Current step : 1275000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1275000 -9005.1978 -9005.1978 -9146.45 -9146.45 273.26202 273.26202 92635.905 92635.905 1891.3753 1891.3753 1276000 -9010.1827 -9010.1827 -9152.3798 -9152.3798 275.08983 275.08983 92730.501 92730.501 -692.48532 -692.48532 Loop time of 19.25 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.347 hours/ns, 51.948 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.038 | 19.038 | 19.038 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043517 | 0.043517 | 0.043517 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1494 | 0.1494 | 0.1494 | 0.0 | 0.78 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564702 ave 564702 max 564702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564702 Ave neighs/atom = 141.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187098859448, Press = 0.691774188965866 Setting up Verlet run ... Unit style : metal Current step : 1276000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1276000 -9010.1827 -9010.1827 -9152.3798 -9152.3798 275.08983 275.08983 92730.501 92730.501 -692.48532 -692.48532 1277000 -9003.3363 -9003.3363 -9146.773 -9146.773 277.48788 277.48788 92722.335 92722.335 591.77391 591.77391 Loop time of 20.0943 on 1 procs for 1000 steps with 4000 atoms Performance: 4.300 ns/day, 5.582 hours/ns, 49.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.878 | 19.878 | 19.878 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044166 | 0.044166 | 0.044166 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.76 Other | | 0.01905 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563956 ave 563956 max 563956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563956 Ave neighs/atom = 140.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188040072464, Press = 0.706279482167232 Setting up Verlet run ... Unit style : metal Current step : 1277000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1277000 -9003.3363 -9003.3363 -9146.773 -9146.773 277.48788 277.48788 92722.335 92722.335 591.77391 591.77391 1278000 -9010.1961 -9010.1961 -9150.9573 -9150.9573 272.31196 272.31196 92677.117 92677.117 2897.6496 2897.6496 Loop time of 18.9824 on 1 procs for 1000 steps with 4000 atoms Performance: 4.552 ns/day, 5.273 hours/ns, 52.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.772 | 18.772 | 18.772 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043181 | 0.043181 | 0.043181 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.78 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564002 ave 564002 max 564002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564002 Ave neighs/atom = 141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188604123287, Press = 0.67588465260236 Setting up Verlet run ... Unit style : metal Current step : 1278000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1278000 -9010.1961 -9010.1961 -9150.9573 -9150.9573 272.31196 272.31196 92677.117 92677.117 2897.6496 2897.6496 1279000 -9004.9411 -9004.9411 -9147.2179 -9147.2179 275.2441 275.2441 92680.749 92680.749 2740.2159 2740.2159 Loop time of 19.0495 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.292 hours/ns, 52.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043006 | 0.043006 | 0.043006 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.79 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564344 ave 564344 max 564344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564344 Ave neighs/atom = 141.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189602175867, Press = 0.693151279620483 Setting up Verlet run ... Unit style : metal Current step : 1279000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1279000 -9004.9411 -9004.9411 -9147.2179 -9147.2179 275.2441 275.2441 92680.749 92680.749 2740.2159 2740.2159 1280000 -9008.0189 -9008.0189 -9150.2851 -9150.2851 275.22364 275.22364 92713.919 92713.919 -600.6279 -600.6279 Loop time of 19.7098 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.475 hours/ns, 50.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.482 | 19.482 | 19.482 | 0.0 | 98.84 Neigh | 0.0132 | 0.0132 | 0.0132 | 0.0 | 0.07 Comm | 0.043957 | 0.043957 | 0.043957 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15212 | 0.15212 | 0.15212 | 0.0 | 0.77 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564284 ave 564284 max 564284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564284 Ave neighs/atom = 141.071 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.190010086378, Press = 0.693821179541452 Setting up Verlet run ... Unit style : metal Current step : 1280000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1280000 -9008.0189 -9008.0189 -9150.2851 -9150.2851 275.22364 275.22364 92713.919 92713.919 -600.6279 -600.6279 1281000 -9012.4386 -9012.4386 -9151.6675 -9151.6675 269.34773 269.34773 92762.763 92762.763 769.31597 769.31597 Loop time of 18.2794 on 1 procs for 1000 steps with 4000 atoms Performance: 4.727 ns/day, 5.078 hours/ns, 54.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.07 | 18.07 | 18.07 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042435 | 0.042435 | 0.042435 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.81 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563968 ave 563968 max 563968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563968 Ave neighs/atom = 140.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189914798409, Press = 0.690040962651154 Setting up Verlet run ... Unit style : metal Current step : 1281000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1281000 -9012.4386 -9012.4386 -9151.6675 -9151.6675 269.34773 269.34773 92762.763 92762.763 769.31597 769.31597 1282000 -9003.5833 -9003.5833 -9149.2385 -9149.2385 281.77974 281.77974 92713.766 92713.766 1901.4536 1901.4536 Loop time of 19.3021 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.09 | 19.09 | 19.09 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043337 | 0.043337 | 0.043337 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.78 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563964 ave 563964 max 563964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563964 Ave neighs/atom = 140.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190551973665, Press = 0.680775750356168 Setting up Verlet run ... Unit style : metal Current step : 1282000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1282000 -9003.5833 -9003.5833 -9149.2385 -9149.2385 281.77974 281.77974 92713.766 92713.766 1901.4536 1901.4536 1283000 -9008.0701 -9008.0701 -9149.3405 -9149.3405 273.29728 273.29728 92753.882 92753.882 240.01954 240.01954 Loop time of 19.6532 on 1 procs for 1000 steps with 4000 atoms Performance: 4.396 ns/day, 5.459 hours/ns, 50.882 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.439 | 19.439 | 19.439 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044048 | 0.044048 | 0.044048 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15135 | 0.15135 | 0.15135 | 0.0 | 0.77 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563878 ave 563878 max 563878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563878 Ave neighs/atom = 140.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190723521083, Press = 0.696434962444086 Setting up Verlet run ... Unit style : metal Current step : 1283000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1283000 -9008.0701 -9008.0701 -9149.3405 -9149.3405 273.29728 273.29728 92753.882 92753.882 240.01954 240.01954 1284000 -9012.4861 -9012.4861 -9152.854 -9152.854 271.55139 271.55139 92764.281 92764.281 1526.6912 1526.6912 Loop time of 18.9986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.787 | 18.787 | 18.787 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042985 | 0.042985 | 0.042985 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.79 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563716 ave 563716 max 563716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563716 Ave neighs/atom = 140.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190119373366, Press = 0.660630330494915 Setting up Verlet run ... Unit style : metal Current step : 1284000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1284000 -9012.4861 -9012.4861 -9152.854 -9152.854 271.55139 271.55139 92764.281 92764.281 1526.6912 1526.6912 1285000 -9007.7534 -9007.7534 -9150.4677 -9150.4677 276.09055 276.09055 92742.339 92742.339 -2546.4633 -2546.4633 Loop time of 18.8355 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.091 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.626 | 18.626 | 18.626 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043126 | 0.043126 | 0.043126 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14818 | 0.14818 | 0.14818 | 0.0 | 0.79 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563684 ave 563684 max 563684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563684 Ave neighs/atom = 140.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188829908173, Press = 0.677625691143244 Setting up Verlet run ... Unit style : metal Current step : 1285000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1285000 -9007.7534 -9007.7534 -9150.4677 -9150.4677 276.09055 276.09055 92742.339 92742.339 -2546.4633 -2546.4633 1286000 -9011.7938 -9011.7938 -9152.1155 -9152.1155 271.46185 271.46185 92718.186 92718.186 -1625.6368 -1625.6368 Loop time of 18.7768 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.567 | 18.567 | 18.567 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042963 | 0.042963 | 0.042963 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.79 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564100 ave 564100 max 564100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564100 Ave neighs/atom = 141.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188460066774, Press = 0.694755029118307 Setting up Verlet run ... Unit style : metal Current step : 1286000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1286000 -9011.7938 -9011.7938 -9152.1155 -9152.1155 271.46185 271.46185 92718.186 92718.186 -1625.6368 -1625.6368 1287000 -9010.8461 -9010.8461 -9153.8483 -9153.8483 276.64747 276.64747 92746.239 92746.239 -640.33348 -640.33348 Loop time of 19.2299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.493 ns/day, 5.342 hours/ns, 52.002 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.018 | 19.018 | 19.018 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043442 | 0.043442 | 0.043442 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.78 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564434 ave 564434 max 564434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564434 Ave neighs/atom = 141.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186960304689, Press = 0.704273368377225 Setting up Verlet run ... Unit style : metal Current step : 1287000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1287000 -9010.8461 -9010.8461 -9153.8483 -9153.8483 276.64747 276.64747 92746.239 92746.239 -640.33348 -640.33348 1288000 -9007.5179 -9007.5179 -9149.3525 -9149.3525 274.38865 274.38865 92712.798 92712.798 2230.8342 2230.8342 Loop time of 19.4233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.448 ns/day, 5.395 hours/ns, 51.484 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.211 | 19.211 | 19.211 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043845 | 0.043845 | 0.043845 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.77 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563782 ave 563782 max 563782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563782 Ave neighs/atom = 140.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186289167112, Press = 0.68838033640931 Setting up Verlet run ... Unit style : metal Current step : 1288000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1288000 -9007.5179 -9007.5179 -9149.3525 -9149.3525 274.38865 274.38865 92712.798 92712.798 2230.8342 2230.8342 1289000 -9009.6951 -9009.6951 -9151.275 -9151.275 273.89595 273.89595 92676.474 92676.474 -73.083963 -73.083963 Loop time of 18.4727 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.131 hours/ns, 54.134 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.264 | 18.264 | 18.264 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042525 | 0.042525 | 0.042525 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14738 | 0.14738 | 0.14738 | 0.0 | 0.80 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564114 ave 564114 max 564114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564114 Ave neighs/atom = 141.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185343020382, Press = 0.671357283963294 Setting up Verlet run ... Unit style : metal Current step : 1289000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1289000 -9009.6951 -9009.6951 -9151.275 -9151.275 273.89595 273.89595 92676.474 92676.474 -73.083963 -73.083963 1290000 -9008.4631 -9008.4631 -9151.0116 -9151.0116 275.76981 275.76981 92687.028 92687.028 888.28589 888.28589 Loop time of 20.1514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.288 ns/day, 5.598 hours/ns, 49.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.933 | 19.933 | 19.933 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044324 | 0.044324 | 0.044324 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15515 | 0.15515 | 0.15515 | 0.0 | 0.77 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564454 ave 564454 max 564454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564454 Ave neighs/atom = 141.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186759307456, Press = 0.661647442435978 Setting up Verlet run ... Unit style : metal Current step : 1290000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1290000 -9008.4631 -9008.4631 -9151.0116 -9151.0116 275.76981 275.76981 92687.028 92687.028 888.28589 888.28589 1291000 -9003.7843 -9003.7843 -9149.8609 -9149.8609 282.59515 282.59515 92733.391 92733.391 -1990.1385 -1990.1385 Loop time of 18.8734 on 1 procs for 1000 steps with 4000 atoms Performance: 4.578 ns/day, 5.243 hours/ns, 52.985 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.663 | 18.663 | 18.663 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042829 | 0.042829 | 0.042829 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 0.79 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564412 ave 564412 max 564412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564412 Ave neighs/atom = 141.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187063481161, Press = 0.665977879185267 Setting up Verlet run ... Unit style : metal Current step : 1291000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1291000 -9003.7843 -9003.7843 -9149.8609 -9149.8609 282.59515 282.59515 92733.391 92733.391 -1990.1385 -1990.1385 1292000 -9009.7366 -9009.7366 -9150.7443 -9150.7443 272.78891 272.78891 92712.441 92712.441 762.42388 762.42388 Loop time of 18.892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.932 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.681 | 18.681 | 18.681 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043467 | 0.043467 | 0.043467 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.79 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564000 ave 564000 max 564000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564000 Ave neighs/atom = 141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188659973485, Press = 0.696664370523681 Setting up Verlet run ... Unit style : metal Current step : 1292000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1292000 -9009.7366 -9009.7366 -9150.7443 -9150.7443 272.78891 272.78891 92712.441 92712.441 762.42388 762.42388 1293000 -9004.4382 -9004.4382 -9148.39 -9148.39 278.48442 278.48442 92711.839 92711.839 -521.32369 -521.32369 Loop time of 20.4234 on 1 procs for 1000 steps with 4000 atoms Performance: 4.230 ns/day, 5.673 hours/ns, 48.963 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.205 | 20.205 | 20.205 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044594 | 0.044594 | 0.044594 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.75 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564200 ave 564200 max 564200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564200 Ave neighs/atom = 141.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189097747362, Press = 0.637834857346336 Setting up Verlet run ... Unit style : metal Current step : 1293000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1293000 -9004.4382 -9004.4382 -9148.39 -9148.39 278.48442 278.48442 92711.839 92711.839 -521.32369 -521.32369 1294000 -9010.9735 -9010.9735 -9148.594 -9148.594 266.23623 266.23623 92708.353 92708.353 2802.9804 2802.9804 Loop time of 18.9908 on 1 procs for 1000 steps with 4000 atoms Performance: 4.550 ns/day, 5.275 hours/ns, 52.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.78 | 18.78 | 18.78 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042934 | 0.042934 | 0.042934 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.78 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564152 ave 564152 max 564152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564152 Ave neighs/atom = 141.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189871017905, Press = 0.678449659763088 Setting up Verlet run ... Unit style : metal Current step : 1294000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1294000 -9010.9735 -9010.9735 -9148.594 -9148.594 266.23623 266.23623 92708.353 92708.353 2802.9804 2802.9804 1295000 -9005.0981 -9005.0981 -9146.42 -9146.42 273.39674 273.39674 92749.283 92749.283 976.64696 976.64696 Loop time of 18.9234 on 1 procs for 1000 steps with 4000 atoms Performance: 4.566 ns/day, 5.256 hours/ns, 52.845 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.713 | 18.713 | 18.713 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04283 | 0.04283 | 0.04283 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.79 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564254 ave 564254 max 564254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564254 Ave neighs/atom = 141.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190180092308, Press = 0.681002272581459 Setting up Verlet run ... Unit style : metal Current step : 1295000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1295000 -9005.0981 -9005.0981 -9146.42 -9146.42 273.39674 273.39674 92749.283 92749.283 976.64696 976.64696 1296000 -9012.944 -9012.944 -9151.6877 -9151.6877 268.409 268.409 92780.004 92780.004 -632.26811 -632.26811 Loop time of 18.4937 on 1 procs for 1000 steps with 4000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.072 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.283 | 18.283 | 18.283 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042809 | 0.042809 | 0.042809 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.81 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563624 ave 563624 max 563624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563624 Ave neighs/atom = 140.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189881017343, Press = 0.649580915484999 Setting up Verlet run ... Unit style : metal Current step : 1296000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1296000 -9012.944 -9012.944 -9151.6877 -9151.6877 268.409 268.409 92780.004 92780.004 -632.26811 -632.26811 1297000 -9007.3261 -9007.3261 -9147.9062 -9147.9062 271.96177 271.96177 92730.511 92730.511 -1069.7312 -1069.7312 Loop time of 18.9607 on 1 procs for 1000 steps with 4000 atoms Performance: 4.557 ns/day, 5.267 hours/ns, 52.741 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.75 | 18.75 | 18.75 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04316 | 0.04316 | 0.04316 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14837 | 0.14837 | 0.14837 | 0.0 | 0.78 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563562 ave 563562 max 563562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563562 Ave neighs/atom = 140.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188669886701, Press = 0.692471805056685 Setting up Verlet run ... Unit style : metal Current step : 1297000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1297000 -9007.3261 -9007.3261 -9147.9062 -9147.9062 271.96177 271.96177 92730.511 92730.511 -1069.7312 -1069.7312 1298000 -9011.4691 -9011.4691 -9152.0624 -9152.0624 271.98734 271.98734 92721.705 92721.705 623.37351 623.37351 Loop time of 19.6845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.389 ns/day, 5.468 hours/ns, 50.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.451 | 19.451 | 19.451 | 0.0 | 98.82 Neigh | 0.018361 | 0.018361 | 0.018361 | 0.0 | 0.09 Comm | 0.044048 | 0.044048 | 0.044048 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15175 | 0.15175 | 0.15175 | 0.0 | 0.77 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564582 ave 564582 max 564582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564582 Ave neighs/atom = 141.145 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.188821237304, Press = 0.678907546786005 Setting up Verlet run ... Unit style : metal Current step : 1298000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1298000 -9011.4691 -9011.4691 -9152.0624 -9152.0624 271.98734 271.98734 92721.705 92721.705 623.37351 623.37351 1299000 -9005.6561 -9005.6561 -9148.7111 -9148.7111 276.74963 276.74963 92761.044 92761.044 978.31201 978.31201 Loop time of 18.4181 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.116 hours/ns, 54.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.21 | 18.21 | 18.21 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042506 | 0.042506 | 0.042506 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.80 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563992 ave 563992 max 563992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563992 Ave neighs/atom = 140.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189204913085, Press = 0.673450031012536 Setting up Verlet run ... Unit style : metal Current step : 1299000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1299000 -9005.6561 -9005.6561 -9148.7111 -9148.7111 276.74963 276.74963 92761.044 92761.044 978.31201 978.31201 1300000 -9009.0445 -9009.0445 -9150.2707 -9150.2707 273.21156 273.21156 92839.663 92839.663 -3529.0742 -3529.0742 Loop time of 19.2238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.340 hours/ns, 52.019 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.999 | 18.999 | 18.999 | 0.0 | 98.83 Neigh | 0.013263 | 0.013263 | 0.013263 | 0.0 | 0.07 Comm | 0.043085 | 0.043085 | 0.043085 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.78 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563430 ave 563430 max 563430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563430 Ave neighs/atom = 140.857 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.190170765377, Press = 0.658688302487089 Setting up Verlet run ... Unit style : metal Current step : 1300000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1300000 -9009.0445 -9009.0445 -9150.2707 -9150.2707 273.21156 273.21156 92839.663 92839.663 -3529.0742 -3529.0742 1301000 -9010.2847 -9010.2847 -9152.2501 -9152.2501 274.64163 274.64163 92745.48 92745.48 1110.6951 1110.6951 Loop time of 19.461 on 1 procs for 1000 steps with 4000 atoms Performance: 4.440 ns/day, 5.406 hours/ns, 51.385 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.248 | 19.248 | 19.248 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043668 | 0.043668 | 0.043668 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.77 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563230 ave 563230 max 563230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563230 Ave neighs/atom = 140.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190669745955, Press = 0.664312265823174 Setting up Verlet run ... Unit style : metal Current step : 1301000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1301000 -9010.2847 -9010.2847 -9152.2501 -9152.2501 274.64163 274.64163 92745.48 92745.48 1110.6951 1110.6951 1302000 -9010.2224 -9010.2224 -9151.3188 -9151.3188 272.96064 272.96064 92728.646 92728.646 -1851.214 -1851.214 Loop time of 19.1823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.328 hours/ns, 52.132 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.97 | 18.97 | 18.97 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043408 | 0.043408 | 0.043408 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.78 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564128 ave 564128 max 564128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564128 Ave neighs/atom = 141.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191023618548, Press = 0.664318008559285 Setting up Verlet run ... Unit style : metal Current step : 1302000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1302000 -9010.2224 -9010.2224 -9151.3188 -9151.3188 272.96064 272.96064 92728.646 92728.646 -1851.214 -1851.214 1303000 -9005.8821 -9005.8821 -9148.5662 -9148.5662 276.03208 276.03208 92752.688 92752.688 92.951773 92.951773 Loop time of 18.8915 on 1 procs for 1000 steps with 4000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.681 | 18.681 | 18.681 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043116 | 0.043116 | 0.043116 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14881 | 0.14881 | 0.14881 | 0.0 | 0.79 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564064 ave 564064 max 564064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564064 Ave neighs/atom = 141.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192077768047, Press = 0.678463058952384 Setting up Verlet run ... Unit style : metal Current step : 1303000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1303000 -9005.8821 -9005.8821 -9148.5662 -9148.5662 276.03208 276.03208 92752.688 92752.688 92.951773 92.951773 1304000 -9010.6512 -9010.6512 -9150.7395 -9150.7395 271.01033 271.01033 92802.752 92802.752 -1565.4346 -1565.4346 Loop time of 19.2275 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.341 hours/ns, 52.009 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.016 | 19.016 | 19.016 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043301 | 0.043301 | 0.043301 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.78 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563918 ave 563918 max 563918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563918 Ave neighs/atom = 140.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192548202994, Press = 0.666412906825188 Setting up Verlet run ... Unit style : metal Current step : 1304000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1304000 -9010.6512 -9010.6512 -9150.7395 -9150.7395 271.01033 271.01033 92802.752 92802.752 -1565.4346 -1565.4346 1305000 -9014.6609 -9014.6609 -9155.9654 -9155.9654 273.36307 273.36307 92836.905 92836.905 -2850.3545 -2850.3545 Loop time of 18.773 on 1 procs for 1000 steps with 4000 atoms Performance: 4.602 ns/day, 5.215 hours/ns, 53.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.564 | 18.564 | 18.564 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042618 | 0.042618 | 0.042618 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14812 | 0.14812 | 0.14812 | 0.0 | 0.79 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563654 ave 563654 max 563654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563654 Ave neighs/atom = 140.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193196158713, Press = 0.668084550468884 Setting up Verlet run ... Unit style : metal Current step : 1305000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1305000 -9014.6609 -9014.6609 -9155.9654 -9155.9654 273.36307 273.36307 92836.905 92836.905 -2850.3545 -2850.3545 1306000 -9009.1081 -9009.1081 -9151.9326 -9151.9326 276.30376 276.30376 92786.951 92786.951 -1784.2123 -1784.2123 Loop time of 19.9279 on 1 procs for 1000 steps with 4000 atoms Performance: 4.336 ns/day, 5.536 hours/ns, 50.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.711 | 19.711 | 19.711 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044164 | 0.044164 | 0.044164 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1533 | 0.1533 | 0.1533 | 0.0 | 0.77 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563126 ave 563126 max 563126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563126 Ave neighs/atom = 140.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192790656676, Press = 0.680680533105332 Setting up Verlet run ... Unit style : metal Current step : 1306000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1306000 -9009.1081 -9009.1081 -9151.9326 -9151.9326 276.30376 276.30376 92786.951 92786.951 -1784.2123 -1784.2123 1307000 -9006.5301 -9006.5301 -9147.8059 -9147.8059 273.30757 273.30757 92771.231 92771.231 -1793.1259 -1793.1259 Loop time of 19.2658 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.352 hours/ns, 51.905 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.04 | 19.04 | 19.04 | 0.0 | 98.83 Neigh | 0.013735 | 0.013735 | 0.013735 | 0.0 | 0.07 Comm | 0.043599 | 0.043599 | 0.043599 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.78 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563672 ave 563672 max 563672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563672 Ave neighs/atom = 140.918 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.192455353978, Press = 0.66198462539112 Setting up Verlet run ... Unit style : metal Current step : 1307000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1307000 -9006.5301 -9006.5301 -9147.8059 -9147.8059 273.30757 273.30757 92771.231 92771.231 -1793.1259 -1793.1259 1308000 -9011.6999 -9011.6999 -9152.2679 -9152.2679 271.93845 271.93845 92814.825 92814.825 -103.75669 -103.75669 Loop time of 18.5331 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.958 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.325 | 18.325 | 18.325 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0428 | 0.0428 | 0.0428 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1471 | 0.1471 | 0.1471 | 0.0 | 0.79 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563870 ave 563870 max 563870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563870 Ave neighs/atom = 140.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193818393181, Press = 0.669608908080127 Setting up Verlet run ... Unit style : metal Current step : 1308000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1308000 -9011.6999 -9011.6999 -9152.2679 -9152.2679 271.93845 271.93845 92814.825 92814.825 -103.75669 -103.75669 1309000 -9012.0115 -9012.0115 -9153.2401 -9153.2401 273.21632 273.21632 92743.288 92743.288 1712.5286 1712.5286 Loop time of 19.3799 on 1 procs for 1000 steps with 4000 atoms Performance: 4.458 ns/day, 5.383 hours/ns, 51.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.167 | 19.167 | 19.167 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043547 | 0.043547 | 0.043547 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15036 | 0.15036 | 0.15036 | 0.0 | 0.78 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563626 ave 563626 max 563626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563626 Ave neighs/atom = 140.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192369428221, Press = 0.6719353026063 Setting up Verlet run ... Unit style : metal Current step : 1309000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1309000 -9012.0115 -9012.0115 -9153.2401 -9153.2401 273.21632 273.21632 92743.288 92743.288 1712.5286 1712.5286 1310000 -9010.0276 -9010.0276 -9151.1866 -9151.1866 273.08168 273.08168 92680.113 92680.113 311.55659 311.55659 Loop time of 19.4699 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.257 | 19.257 | 19.257 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044027 | 0.044027 | 0.044027 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.77 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563604 ave 563604 max 563604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563604 Ave neighs/atom = 140.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192321347922, Press = 0.657295549381943 Setting up Verlet run ... Unit style : metal Current step : 1310000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1310000 -9010.0276 -9010.0276 -9151.1866 -9151.1866 273.08168 273.08168 92680.113 92680.113 311.55659 311.55659 1311000 -9012.9735 -9012.9735 -9151.6698 -9151.6698 268.31742 268.31742 92743.867 92743.867 -1660.7403 -1660.7403 Loop time of 19.1375 on 1 procs for 1000 steps with 4000 atoms Performance: 4.515 ns/day, 5.316 hours/ns, 52.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.926 | 18.926 | 18.926 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043389 | 0.043389 | 0.043389 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.78 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564342 ave 564342 max 564342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564342 Ave neighs/atom = 141.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191340882118, Press = 0.65545541549435 Setting up Verlet run ... Unit style : metal Current step : 1311000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1311000 -9012.9735 -9012.9735 -9151.6698 -9151.6698 268.31742 268.31742 92743.867 92743.867 -1660.7403 -1660.7403 1312000 -9013.4617 -9013.4617 -9151.676 -9151.676 267.38494 267.38494 92708.675 92708.675 977.38012 977.38012 Loop time of 17.9809 on 1 procs for 1000 steps with 4000 atoms Performance: 4.805 ns/day, 4.995 hours/ns, 55.615 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.775 | 17.775 | 17.775 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042132 | 0.042132 | 0.042132 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1454 | 0.1454 | 0.1454 | 0.0 | 0.81 Other | | 0.01803 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564060 ave 564060 max 564060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564060 Ave neighs/atom = 141.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191836408666, Press = 0.654969191313866 Setting up Verlet run ... Unit style : metal Current step : 1312000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1312000 -9013.4617 -9013.4617 -9151.676 -9151.676 267.38494 267.38494 92708.675 92708.675 977.38012 977.38012 1313000 -9007.45 -9007.45 -9149.7274 -9149.7274 275.24536 275.24536 92737.853 92737.853 -73.351948 -73.351948 Loop time of 20.2531 on 1 procs for 1000 steps with 4000 atoms Performance: 4.266 ns/day, 5.626 hours/ns, 49.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.023 | 20.023 | 20.023 | 0.0 | 98.86 Neigh | 0.013148 | 0.013148 | 0.013148 | 0.0 | 0.06 Comm | 0.044534 | 0.044534 | 0.044534 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15303 | 0.15303 | 0.15303 | 0.0 | 0.76 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564008 ave 564008 max 564008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564008 Ave neighs/atom = 141.002 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.192992498127, Press = 0.669478064846071 Setting up Verlet run ... Unit style : metal Current step : 1313000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1313000 -9007.45 -9007.45 -9149.7274 -9149.7274 275.24536 275.24536 92737.853 92737.853 -73.351948 -73.351948 1314000 -9012.7742 -9012.7742 -9151.8893 -9151.8893 269.12746 269.12746 92744.256 92744.256 -2613.2423 -2613.2423 Loop time of 20.2854 on 1 procs for 1000 steps with 4000 atoms Performance: 4.259 ns/day, 5.635 hours/ns, 49.297 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.067 | 20.067 | 20.067 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044733 | 0.044733 | 0.044733 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15398 | 0.15398 | 0.15398 | 0.0 | 0.76 Other | | 0.01933 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564030 ave 564030 max 564030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564030 Ave neighs/atom = 141.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193806573123, Press = 0.646290836748521 Setting up Verlet run ... Unit style : metal Current step : 1314000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1314000 -9012.7742 -9012.7742 -9151.8893 -9151.8893 269.12746 269.12746 92744.256 92744.256 -2613.2423 -2613.2423 1315000 -9016.5657 -9016.5657 -9155.3389 -9155.3389 268.46618 268.46618 92774.673 92774.673 1038.8963 1038.8963 Loop time of 19.5424 on 1 procs for 1000 steps with 4000 atoms Performance: 4.421 ns/day, 5.428 hours/ns, 51.171 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.329 | 19.329 | 19.329 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043801 | 0.043801 | 0.043801 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.77 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563864 ave 563864 max 563864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563864 Ave neighs/atom = 140.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193948085212, Press = 0.671692671089126 Setting up Verlet run ... Unit style : metal Current step : 1315000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1315000 -9016.5657 -9016.5657 -9155.3389 -9155.3389 268.46618 268.46618 92774.673 92774.673 1038.8963 1038.8963 1316000 -9010.527 -9010.527 -9150.311 -9150.311 270.42161 270.42161 92754.52 92754.52 2017.3851 2017.3851 Loop time of 18.7528 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.209 hours/ns, 53.325 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.543 | 18.543 | 18.543 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042689 | 0.042689 | 0.042689 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.79 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563822 ave 563822 max 563822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563822 Ave neighs/atom = 140.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193180747978, Press = 0.656300936936286 Setting up Verlet run ... Unit style : metal Current step : 1316000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1316000 -9010.527 -9010.527 -9150.311 -9150.311 270.42161 270.42161 92754.52 92754.52 2017.3851 2017.3851 1317000 -9013.4971 -9013.4971 -9151.3184 -9151.3184 266.62474 266.62474 92769.219 92769.219 192.20569 192.20569 Loop time of 19.5585 on 1 procs for 1000 steps with 4000 atoms Performance: 4.418 ns/day, 5.433 hours/ns, 51.129 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.331 | 19.331 | 19.331 | 0.0 | 98.84 Neigh | 0.013122 | 0.013122 | 0.013122 | 0.0 | 0.07 Comm | 0.043946 | 0.043946 | 0.043946 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15129 | 0.15129 | 0.15129 | 0.0 | 0.77 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563710 ave 563710 max 563710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563710 Ave neighs/atom = 140.928 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.193822957583, Press = 0.661383486171212 Setting up Verlet run ... Unit style : metal Current step : 1317000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1317000 -9013.4971 -9013.4971 -9151.3184 -9151.3184 266.62474 266.62474 92769.219 92769.219 192.20569 192.20569 1318000 -9012.1095 -9012.1095 -9153.6562 -9153.6562 273.83169 273.83169 92798.77 92798.77 1668.2881 1668.2881 Loop time of 19.26 on 1 procs for 1000 steps with 4000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.921 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.048 | 19.048 | 19.048 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043477 | 0.043477 | 0.043477 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.78 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563788 ave 563788 max 563788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563788 Ave neighs/atom = 140.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193733173034, Press = 0.66707758556777 Setting up Verlet run ... Unit style : metal Current step : 1318000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1318000 -9012.1095 -9012.1095 -9153.6562 -9153.6562 273.83169 273.83169 92798.77 92798.77 1668.2881 1668.2881 1319000 -9013.1678 -9013.1678 -9156.3724 -9156.3724 277.03895 277.03895 92774.33 92774.33 331.00083 331.00083 Loop time of 20.0162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.316 ns/day, 5.560 hours/ns, 49.959 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.799 | 19.799 | 19.799 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043933 | 0.043933 | 0.043933 | 0.0 | 0.22 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.77 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563552 ave 563552 max 563552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563552 Ave neighs/atom = 140.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192439980925, Press = 0.659973193028308 Setting up Verlet run ... Unit style : metal Current step : 1319000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1319000 -9013.1678 -9013.1678 -9156.3724 -9156.3724 277.03895 277.03895 92774.33 92774.33 331.00083 331.00083 1320000 -9012.5051 -9012.5051 -9153.1878 -9153.1878 272.16027 272.16027 92734.754 92734.754 -247.88273 -247.88273 Loop time of 18.3946 on 1 procs for 1000 steps with 4000 atoms Performance: 4.697 ns/day, 5.110 hours/ns, 54.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.186 | 18.186 | 18.186 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042383 | 0.042383 | 0.042383 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14758 | 0.14758 | 0.14758 | 0.0 | 0.80 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563606 ave 563606 max 563606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563606 Ave neighs/atom = 140.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192074637255, Press = 0.656903437609536 Setting up Verlet run ... Unit style : metal Current step : 1320000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1320000 -9012.5051 -9012.5051 -9153.1878 -9153.1878 272.16027 272.16027 92734.754 92734.754 -247.88273 -247.88273 1321000 -9014.9744 -9014.9744 -9157.2861 -9157.2861 275.31167 275.31167 92695.643 92695.643 2280.835 2280.835 Loop time of 19.487 on 1 procs for 1000 steps with 4000 atoms Performance: 4.434 ns/day, 5.413 hours/ns, 51.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.274 | 19.274 | 19.274 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043743 | 0.043743 | 0.043743 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.77 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564002 ave 564002 max 564002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564002 Ave neighs/atom = 141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192104874699, Press = 0.645977886321879 Setting up Verlet run ... Unit style : metal Current step : 1321000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1321000 -9014.9744 -9014.9744 -9157.2861 -9157.2861 275.31167 275.31167 92695.643 92695.643 2280.835 2280.835 1322000 -9010.4017 -9010.4017 -9154.0499 -9154.0499 277.89723 277.89723 92851.777 92851.777 -442.88171 -442.88171 Loop time of 19.2264 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.341 hours/ns, 52.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.014 | 19.014 | 19.014 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043434 | 0.043434 | 0.043434 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14992 | 0.14992 | 0.14992 | 0.0 | 0.78 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564418 ave 564418 max 564418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564418 Ave neighs/atom = 141.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193104232506, Press = 0.635235031861627 Setting up Verlet run ... Unit style : metal Current step : 1322000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1322000 -9010.4017 -9010.4017 -9154.0499 -9154.0499 277.89723 277.89723 92851.777 92851.777 -442.88171 -442.88171 1323000 -9015.1137 -9015.1137 -9155.139 -9155.139 270.88855 270.88855 92780.115 92780.115 592.91956 592.91956 Loop time of 19.6414 on 1 procs for 1000 steps with 4000 atoms Performance: 4.399 ns/day, 5.456 hours/ns, 50.913 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.428 | 19.428 | 19.428 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043771 | 0.043771 | 0.043771 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.77 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563236 ave 563236 max 563236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563236 Ave neighs/atom = 140.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192735671615, Press = 0.651499808801738 Setting up Verlet run ... Unit style : metal Current step : 1323000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1323000 -9015.1137 -9015.1137 -9155.139 -9155.139 270.88855 270.88855 92780.115 92780.115 592.91956 592.91956 1324000 -9012.5734 -9012.5734 -9153.6997 -9153.6997 273.01851 273.01851 92843.32 92843.32 645.67719 645.67719 Loop time of 20.1393 on 1 procs for 1000 steps with 4000 atoms Performance: 4.290 ns/day, 5.594 hours/ns, 49.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.909 | 19.909 | 19.909 | 0.0 | 98.86 Neigh | 0.013109 | 0.013109 | 0.013109 | 0.0 | 0.07 Comm | 0.044755 | 0.044755 | 0.044755 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.76 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563502 ave 563502 max 563502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563502 Ave neighs/atom = 140.875 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.192064893758, Press = 0.670077327640884 Setting up Verlet run ... Unit style : metal Current step : 1324000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1324000 -9012.5734 -9012.5734 -9153.6997 -9153.6997 273.01851 273.01851 92843.32 92843.32 645.67719 645.67719 1325000 -9016.8498 -9016.8498 -9157.2973 -9157.2973 271.70529 271.70529 92788.119 92788.119 1415.6204 1415.6204 Loop time of 19.1641 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.323 hours/ns, 52.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.953 | 18.953 | 18.953 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043009 | 0.043009 | 0.043009 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14959 | 0.14959 | 0.14959 | 0.0 | 0.78 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563384 ave 563384 max 563384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563384 Ave neighs/atom = 140.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190910959437, Press = 0.644330599998662 Setting up Verlet run ... Unit style : metal Current step : 1325000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1325000 -9016.8498 -9016.8498 -9157.2973 -9157.2973 271.70529 271.70529 92788.119 92788.119 1415.6204 1415.6204 1326000 -9012.5063 -9012.5063 -9153.9411 -9153.9411 273.61525 273.61525 92880.238 92880.238 -2305.7822 -2305.7822 Loop time of 19.5091 on 1 procs for 1000 steps with 4000 atoms Performance: 4.429 ns/day, 5.419 hours/ns, 51.258 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.296 | 19.296 | 19.296 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043605 | 0.043605 | 0.043605 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.77 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563666 ave 563666 max 563666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563666 Ave neighs/atom = 140.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189204030395, Press = 0.651291715208758 Setting up Verlet run ... Unit style : metal Current step : 1326000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1326000 -9012.5063 -9012.5063 -9153.9411 -9153.9411 273.61525 273.61525 92880.238 92880.238 -2305.7822 -2305.7822 1327000 -9014.2374 -9014.2374 -9157.7145 -9157.7145 277.56626 277.56626 92788.456 92788.456 -322.3375 -322.3375 Loop time of 18.2488 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.798 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.042 | 18.042 | 18.042 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042295 | 0.042295 | 0.042295 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14595 | 0.14595 | 0.14595 | 0.0 | 0.80 Other | | 0.0183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562886 ave 562886 max 562886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562886 Ave neighs/atom = 140.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189445975186, Press = 0.64105935243532 Setting up Verlet run ... Unit style : metal Current step : 1327000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1327000 -9014.2374 -9014.2374 -9157.7145 -9157.7145 277.56626 277.56626 92788.456 92788.456 -322.3375 -322.3375 1328000 -9014.1256 -9014.1256 -9155.2307 -9155.2307 272.9774 272.9774 92788.844 92788.844 1663.4215 1663.4215 Loop time of 17.7727 on 1 procs for 1000 steps with 4000 atoms Performance: 4.861 ns/day, 4.937 hours/ns, 56.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.569 | 17.569 | 17.569 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041662 | 0.041662 | 0.041662 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14441 | 0.14441 | 0.14441 | 0.0 | 0.81 Other | | 0.01795 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563562 ave 563562 max 563562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563562 Ave neighs/atom = 140.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188510814118, Press = 0.645779745506909 Setting up Verlet run ... Unit style : metal Current step : 1328000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1328000 -9014.1256 -9014.1256 -9155.2307 -9155.2307 272.9774 272.9774 92788.844 92788.844 1663.4215 1663.4215 1329000 -9018.6273 -9018.6273 -9157.0209 -9157.0209 267.73172 267.73172 92894.051 92894.051 -1333.445 -1333.445 Loop time of 18.5699 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.36 | 18.36 | 18.36 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042966 | 0.042966 | 0.042966 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14798 | 0.14798 | 0.14798 | 0.0 | 0.80 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563810 ave 563810 max 563810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563810 Ave neighs/atom = 140.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187770388425, Press = 0.612347353029423 Setting up Verlet run ... Unit style : metal Current step : 1329000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1329000 -9018.6273 -9018.6273 -9157.0209 -9157.0209 267.73172 267.73172 92894.051 92894.051 -1333.445 -1333.445 1330000 -9012.0694 -9012.0694 -9152.5949 -9152.5949 271.8561 271.8561 92846.25 92846.25 842.62763 842.62763 Loop time of 19.0098 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.281 hours/ns, 52.604 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.799 | 18.799 | 18.799 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043103 | 0.043103 | 0.043103 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.78 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562916 ave 562916 max 562916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562916 Ave neighs/atom = 140.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186798032618, Press = 0.63586207555809 Setting up Verlet run ... Unit style : metal Current step : 1330000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1330000 -9012.0694 -9012.0694 -9152.5949 -9152.5949 271.8561 271.8561 92846.25 92846.25 842.62763 842.62763 1331000 -9011.7393 -9011.7393 -9154.4237 -9154.4237 276.03268 276.03268 92849.202 92849.202 -751.91695 -751.91695 Loop time of 20.1806 on 1 procs for 1000 steps with 4000 atoms Performance: 4.281 ns/day, 5.606 hours/ns, 49.553 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.964 | 19.964 | 19.964 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044418 | 0.044418 | 0.044418 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1536 | 0.1536 | 0.1536 | 0.0 | 0.76 Other | | 0.01901 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563096 ave 563096 max 563096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563096 Ave neighs/atom = 140.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186222210745, Press = 0.654932744276418 Setting up Verlet run ... Unit style : metal Current step : 1331000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1331000 -9011.7393 -9011.7393 -9154.4237 -9154.4237 276.03268 276.03268 92849.202 92849.202 -751.91695 -751.91695 1332000 -9014.8541 -9014.8541 -9155.4515 -9155.4515 271.99538 271.99538 92827.754 92827.754 635.27914 635.27914 Loop time of 19.2706 on 1 procs for 1000 steps with 4000 atoms Performance: 4.484 ns/day, 5.353 hours/ns, 51.893 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.059 | 19.059 | 19.059 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042737 | 0.042737 | 0.042737 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.78 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563644 ave 563644 max 563644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563644 Ave neighs/atom = 140.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187443592983, Press = 0.637526301867766 Setting up Verlet run ... Unit style : metal Current step : 1332000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1332000 -9014.8541 -9014.8541 -9155.4515 -9155.4515 271.99538 271.99538 92827.754 92827.754 635.27914 635.27914 1333000 -9010.2329 -9010.2329 -9151.4034 -9151.4034 273.10397 273.10397 92837.955 92837.955 1916.29 1916.29 Loop time of 19.5245 on 1 procs for 1000 steps with 4000 atoms Performance: 4.425 ns/day, 5.423 hours/ns, 51.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.311 | 19.311 | 19.311 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043503 | 0.043503 | 0.043503 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.77 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563554 ave 563554 max 563554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563554 Ave neighs/atom = 140.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18821641839, Press = 0.646243286713549 Setting up Verlet run ... Unit style : metal Current step : 1333000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1333000 -9010.2329 -9010.2329 -9151.4034 -9151.4034 273.10397 273.10397 92837.955 92837.955 1916.29 1916.29 1334000 -9014.1765 -9014.1765 -9156.3951 -9156.3951 275.13157 275.13157 92820.708 92820.708 3296.5701 3296.5701 Loop time of 19.7326 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.518 | 19.518 | 19.518 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044198 | 0.044198 | 0.044198 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.77 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563334 ave 563334 max 563334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563334 Ave neighs/atom = 140.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189878356986, Press = 0.675925509872839 Setting up Verlet run ... Unit style : metal Current step : 1334000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1334000 -9014.1765 -9014.1765 -9156.3951 -9156.3951 275.13157 275.13157 92820.708 92820.708 3296.5701 3296.5701 1335000 -9013.613 -9013.613 -9157.0597 -9157.0597 277.50741 277.50741 92828.149 92828.149 275.45565 275.45565 Loop time of 19.6972 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.471 hours/ns, 50.769 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.465 | 19.465 | 19.465 | 0.0 | 98.82 Neigh | 0.017698 | 0.017698 | 0.017698 | 0.0 | 0.09 Comm | 0.04405 | 0.04405 | 0.04405 | 0.0 | 0.22 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.77 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563634 ave 563634 max 563634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563634 Ave neighs/atom = 140.909 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.190177527849, Press = 0.637316432810524 Setting up Verlet run ... Unit style : metal Current step : 1335000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1335000 -9013.613 -9013.613 -9157.0597 -9157.0597 277.50741 277.50741 92828.149 92828.149 275.45565 275.45565 1336000 -9021.3384 -9021.3384 -9159.8475 -9159.8475 267.95523 267.95523 92905.715 92905.715 -3219.7264 -3219.7264 Loop time of 18.3893 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.108 hours/ns, 54.380 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.181 | 18.181 | 18.181 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042366 | 0.042366 | 0.042366 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14732 | 0.14732 | 0.14732 | 0.0 | 0.80 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563340 ave 563340 max 563340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563340 Ave neighs/atom = 140.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189123637999, Press = 0.63911589245275 Setting up Verlet run ... Unit style : metal Current step : 1336000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1336000 -9021.3384 -9021.3384 -9159.8475 -9159.8475 267.95523 267.95523 92905.715 92905.715 -3219.7264 -3219.7264 1337000 -9013.9715 -9013.9715 -9153.9624 -9153.9624 270.82201 270.82201 92777.504 92777.504 901.89214 901.89214 Loop time of 18.5267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.976 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.319 | 18.319 | 18.319 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042224 | 0.042224 | 0.042224 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1472 | 0.1472 | 0.1472 | 0.0 | 0.79 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562828 ave 562828 max 562828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562828 Ave neighs/atom = 140.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188386125204, Press = 0.639578443255144 Setting up Verlet run ... Unit style : metal Current step : 1337000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1337000 -9013.9715 -9013.9715 -9153.9624 -9153.9624 270.82201 270.82201 92777.504 92777.504 901.89214 901.89214 1338000 -9019.6801 -9019.6801 -9160.6508 -9160.6508 272.71743 272.71743 92825.959 92825.959 1161.5608 1161.5608 Loop time of 19.4454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.443 ns/day, 5.401 hours/ns, 51.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.232 | 19.232 | 19.232 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043629 | 0.043629 | 0.043629 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.78 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563440 ave 563440 max 563440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563440 Ave neighs/atom = 140.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187622779545, Press = 0.617816032398552 Setting up Verlet run ... Unit style : metal Current step : 1338000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1338000 -9019.6801 -9019.6801 -9160.6508 -9160.6508 272.71743 272.71743 92825.959 92825.959 1161.5608 1161.5608 1339000 -9011.6235 -9011.6235 -9152.2245 -9152.2245 272.00199 272.00199 92835.572 92835.572 -16.89266 -16.89266 Loop time of 19.3299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.733 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.119 | 19.119 | 19.119 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043042 | 0.043042 | 0.043042 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.77 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563330 ave 563330 max 563330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563330 Ave neighs/atom = 140.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186678090896, Press = 0.630457624583501 Setting up Verlet run ... Unit style : metal Current step : 1339000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1339000 -9011.6235 -9011.6235 -9152.2245 -9152.2245 272.00199 272.00199 92835.572 92835.572 -16.89266 -16.89266 1340000 -9015.178 -9015.178 -9158.0399 -9158.0399 276.37609 276.37609 92740.396 92740.396 -1343.8777 -1343.8777 Loop time of 19.354 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.141 | 19.141 | 19.141 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043419 | 0.043419 | 0.043419 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.78 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563340 ave 563340 max 563340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563340 Ave neighs/atom = 140.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186706908189, Press = 0.649476437107134 Setting up Verlet run ... Unit style : metal Current step : 1340000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1340000 -9015.178 -9015.178 -9158.0399 -9158.0399 276.37609 276.37609 92740.396 92740.396 -1343.8777 -1343.8777 1341000 -9014.6423 -9014.6423 -9154.671 -9154.671 270.89491 270.89491 92735.788 92735.788 1372.6394 1372.6394 Loop time of 19.0606 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.295 hours/ns, 52.464 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.85 | 18.85 | 18.85 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043124 | 0.043124 | 0.043124 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 0.78 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563830 ave 563830 max 563830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563830 Ave neighs/atom = 140.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186649141721, Press = 0.641705335992757 Setting up Verlet run ... Unit style : metal Current step : 1341000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1341000 -9014.6423 -9014.6423 -9154.671 -9154.671 270.89491 270.89491 92735.788 92735.788 1372.6394 1372.6394 1342000 -9017.3789 -9017.3789 -9157.759 -9157.759 271.57485 271.57485 92789.218 92789.218 903.81518 903.81518 Loop time of 18.9414 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.261 hours/ns, 52.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.73 | 18.73 | 18.73 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043136 | 0.043136 | 0.043136 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.79 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564020 ave 564020 max 564020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564020 Ave neighs/atom = 141.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186230780435, Press = 0.642606014019297 Setting up Verlet run ... Unit style : metal Current step : 1342000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1342000 -9017.3789 -9017.3789 -9157.759 -9157.759 271.57485 271.57485 92789.218 92789.218 903.81518 903.81518 1343000 -9013.6657 -9013.6657 -9154.723 -9154.723 272.88497 272.88497 92809.916 92809.916 -3935.487 -3935.487 Loop time of 18.4797 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.133 hours/ns, 54.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.271 | 18.271 | 18.271 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042512 | 0.042512 | 0.042512 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14736 | 0.14736 | 0.14736 | 0.0 | 0.80 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563598 ave 563598 max 563598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563598 Ave neighs/atom = 140.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185339234298, Press = 0.641147622963773 Setting up Verlet run ... Unit style : metal Current step : 1343000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1343000 -9013.6657 -9013.6657 -9154.723 -9154.723 272.88497 272.88497 92809.916 92809.916 -3935.487 -3935.487 1344000 -9017.3775 -9017.3775 -9159.0289 -9159.0289 274.0342 274.0342 92765.509 92765.509 2505.1698 2505.1698 Loop time of 18.7166 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.199 hours/ns, 53.429 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.487 | 18.487 | 18.487 | 0.0 | 98.77 Neigh | 0.019435 | 0.019435 | 0.019435 | 0.0 | 0.10 Comm | 0.042754 | 0.042754 | 0.042754 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.80 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563684 ave 563684 max 563684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563684 Ave neighs/atom = 140.921 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.185107531159, Press = 0.645170275137179 Setting up Verlet run ... Unit style : metal Current step : 1344000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1344000 -9017.3775 -9017.3775 -9159.0289 -9159.0289 274.0342 274.0342 92765.509 92765.509 2505.1698 2505.1698 1345000 -9012.6354 -9012.6354 -9154.3569 -9154.3569 274.16987 274.16987 92757.321 92757.321 2081.5125 2081.5125 Loop time of 19.7251 on 1 procs for 1000 steps with 4000 atoms Performance: 4.380 ns/day, 5.479 hours/ns, 50.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.511 | 19.511 | 19.511 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043654 | 0.043654 | 0.043654 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.77 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563714 ave 563714 max 563714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563714 Ave neighs/atom = 140.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185264962658, Press = 0.644598935914313 Setting up Verlet run ... Unit style : metal Current step : 1345000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1345000 -9012.6354 -9012.6354 -9154.3569 -9154.3569 274.16987 274.16987 92757.321 92757.321 2081.5125 2081.5125 1346000 -9019.1988 -9019.1988 -9157.5787 -9157.5787 267.70534 267.70534 92694.182 92694.182 671.90379 671.90379 Loop time of 18.7137 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.437 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.504 | 18.504 | 18.504 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042687 | 0.042687 | 0.042687 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.79 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563834 ave 563834 max 563834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563834 Ave neighs/atom = 140.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184779969719, Press = 0.619331489168564 Setting up Verlet run ... Unit style : metal Current step : 1346000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1346000 -9019.1988 -9019.1988 -9157.5787 -9157.5787 267.70534 267.70534 92694.182 92694.182 671.90379 671.90379 1347000 -9012.3895 -9012.3895 -9154.0142 -9154.0142 273.98271 273.98271 92697.564 92697.564 3440.9562 3440.9562 Loop time of 19.2659 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.352 hours/ns, 51.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.053 | 19.053 | 19.053 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043517 | 0.043517 | 0.043517 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.78 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564316 ave 564316 max 564316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564316 Ave neighs/atom = 141.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183765430207, Press = 0.646312481121792 Setting up Verlet run ... Unit style : metal Current step : 1347000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1347000 -9012.3895 -9012.3895 -9154.0142 -9154.0142 273.98271 273.98271 92697.564 92697.564 3440.9562 3440.9562 1348000 -9013.6934 -9013.6934 -9152.5535 -9152.5535 268.63427 268.63427 92694.558 92694.558 2129.9265 2129.9265 Loop time of 19.2923 on 1 procs for 1000 steps with 4000 atoms Performance: 4.478 ns/day, 5.359 hours/ns, 51.834 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.079 | 19.079 | 19.079 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043656 | 0.043656 | 0.043656 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15035 | 0.15035 | 0.15035 | 0.0 | 0.78 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564326 ave 564326 max 564326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564326 Ave neighs/atom = 141.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183573171864, Press = 0.625460618858253 Setting up Verlet run ... Unit style : metal Current step : 1348000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1348000 -9013.6934 -9013.6934 -9152.5535 -9152.5535 268.63427 268.63427 92694.558 92694.558 2129.9265 2129.9265 1349000 -9017.3063 -9017.3063 -9155.7477 -9155.7477 267.82415 267.82415 92710.164 92710.164 2705.0466 2705.0466 Loop time of 18.6986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.621 ns/day, 5.194 hours/ns, 53.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.49 | 18.49 | 18.49 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042683 | 0.042683 | 0.042683 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14772 | 0.14772 | 0.14772 | 0.0 | 0.79 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564462 ave 564462 max 564462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564462 Ave neighs/atom = 141.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183696845888, Press = 0.63023777791448 Setting up Verlet run ... Unit style : metal Current step : 1349000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1349000 -9017.3063 -9017.3063 -9155.7477 -9155.7477 267.82415 267.82415 92710.164 92710.164 2705.0466 2705.0466 1350000 -9010.469 -9010.469 -9154.5646 -9154.5646 278.7627 278.7627 92772.734 92772.734 -552.46516 -552.46516 Loop time of 19.4699 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.361 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.257 | 19.257 | 19.257 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043894 | 0.043894 | 0.043894 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15052 | 0.15052 | 0.15052 | 0.0 | 0.77 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564510 ave 564510 max 564510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564510 Ave neighs/atom = 141.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184641159299, Press = 0.618819420378114 Setting up Verlet run ... Unit style : metal Current step : 1350000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1350000 -9010.469 -9010.469 -9154.5646 -9154.5646 278.7627 278.7627 92772.734 92772.734 -552.46516 -552.46516 1351000 -9014.3717 -9014.3717 -9154.7825 -9154.7825 271.63419 271.63419 92705.673 92705.673 3098.517 3098.517 Loop time of 20.0788 on 1 procs for 1000 steps with 4000 atoms Performance: 4.303 ns/day, 5.577 hours/ns, 49.804 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.862 | 19.862 | 19.862 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044239 | 0.044239 | 0.044239 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15312 | 0.15312 | 0.15312 | 0.0 | 0.76 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563990 ave 563990 max 563990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563990 Ave neighs/atom = 140.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185075465563, Press = 0.650316721548869 Setting up Verlet run ... Unit style : metal Current step : 1351000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1351000 -9014.3717 -9014.3717 -9154.7825 -9154.7825 271.63419 271.63419 92705.673 92705.673 3098.517 3098.517 1352000 -9017.4106 -9017.4106 -9156.1501 -9156.1501 268.40113 268.40113 92840.754 92840.754 -253.07577 -253.07577 Loop time of 18.7289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.202 hours/ns, 53.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.519 | 18.519 | 18.519 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042624 | 0.042624 | 0.042624 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14852 | 0.14852 | 0.14852 | 0.0 | 0.79 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564056 ave 564056 max 564056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564056 Ave neighs/atom = 141.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185654038705, Press = 0.633359969465132 Setting up Verlet run ... Unit style : metal Current step : 1352000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1352000 -9017.4106 -9017.4106 -9156.1501 -9156.1501 268.40113 268.40113 92840.754 92840.754 -253.07577 -253.07577 1353000 -9012.8629 -9012.8629 -9156.3172 -9156.3172 277.522 277.522 92837.378 92837.378 -653.37877 -653.37877 Loop time of 18.9317 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.822 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.721 | 18.721 | 18.721 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04298 | 0.04298 | 0.04298 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.79 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563402 ave 563402 max 563402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563402 Ave neighs/atom = 140.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185611313249, Press = 0.623989909091209 Setting up Verlet run ... Unit style : metal Current step : 1353000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1353000 -9012.8629 -9012.8629 -9156.3172 -9156.3172 277.522 277.522 92837.378 92837.378 -653.37877 -653.37877 1354000 -9018.6616 -9018.6616 -9158.8978 -9158.8978 271.29643 271.29643 92734.94 92734.94 285.82616 285.82616 Loop time of 19.633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.401 ns/day, 5.454 hours/ns, 50.935 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.418 | 19.418 | 19.418 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04391 | 0.04391 | 0.04391 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15178 | 0.15178 | 0.15178 | 0.0 | 0.77 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563450 ave 563450 max 563450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563450 Ave neighs/atom = 140.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185872112533, Press = 0.634206095103371 Setting up Verlet run ... Unit style : metal Current step : 1354000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1354000 -9018.6616 -9018.6616 -9158.8978 -9158.8978 271.29643 271.29643 92734.94 92734.94 285.82616 285.82616 1355000 -9015.6986 -9015.6986 -9157.5956 -9157.5956 274.50933 274.50933 92867.969 92867.969 576.77796 576.77796 Loop time of 19.7481 on 1 procs for 1000 steps with 4000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.533 | 19.533 | 19.533 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044108 | 0.044108 | 0.044108 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.77 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564296 ave 564296 max 564296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564296 Ave neighs/atom = 141.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18536697148, Press = 0.627104642467672 Setting up Verlet run ... Unit style : metal Current step : 1355000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1355000 -9015.6986 -9015.6986 -9157.5956 -9157.5956 274.50933 274.50933 92867.969 92867.969 576.77796 576.77796 1356000 -9016.244 -9016.244 -9159.6441 -9159.6441 277.4171 277.4171 92797.537 92797.537 1813.0222 1813.0222 Loop time of 18.9017 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.250 hours/ns, 52.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.691 | 18.691 | 18.691 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043072 | 0.043072 | 0.043072 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14857 | 0.14857 | 0.14857 | 0.0 | 0.79 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563424 ave 563424 max 563424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563424 Ave neighs/atom = 140.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184085546207, Press = 0.621753337713569 Setting up Verlet run ... Unit style : metal Current step : 1356000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1356000 -9016.244 -9016.244 -9159.6441 -9159.6441 277.4171 277.4171 92797.537 92797.537 1813.0222 1813.0222 1357000 -9016.0756 -9016.0756 -9160.4416 -9160.4416 279.2858 279.2858 92813.514 92813.514 454.81194 454.81194 Loop time of 19.2626 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.05 | 19.05 | 19.05 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043748 | 0.043748 | 0.043748 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.78 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563686 ave 563686 max 563686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563686 Ave neighs/atom = 140.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18356239844, Press = 0.622465006092333 Setting up Verlet run ... Unit style : metal Current step : 1357000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1357000 -9016.0756 -9016.0756 -9160.4416 -9160.4416 279.2858 279.2858 92813.514 92813.514 454.81194 454.81194 1358000 -9018.9627 -9018.9627 -9159.9601 -9159.9601 272.76904 272.76904 92751.548 92751.548 990.21704 990.21704 Loop time of 19.6565 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.460 hours/ns, 50.874 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.442 | 19.442 | 19.442 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043566 | 0.043566 | 0.043566 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15193 | 0.15193 | 0.15193 | 0.0 | 0.77 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563840 ave 563840 max 563840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563840 Ave neighs/atom = 140.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183441744476, Press = 0.631775165410689 Setting up Verlet run ... Unit style : metal Current step : 1358000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1358000 -9018.9627 -9018.9627 -9159.9601 -9159.9601 272.76904 272.76904 92751.548 92751.548 990.21704 990.21704 1359000 -9021.3585 -9021.3585 -9161.7982 -9161.7982 271.69017 271.69017 92791.749 92791.749 151.73538 151.73538 Loop time of 20.0169 on 1 procs for 1000 steps with 4000 atoms Performance: 4.316 ns/day, 5.560 hours/ns, 49.958 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.801 | 19.801 | 19.801 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044448 | 0.044448 | 0.044448 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.76 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564046 ave 564046 max 564046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564046 Ave neighs/atom = 141.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.1834506419, Press = 0.629959749317828 Setting up Verlet run ... Unit style : metal Current step : 1359000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1359000 -9021.3585 -9021.3585 -9161.7982 -9161.7982 271.69017 271.69017 92791.749 92791.749 151.73538 151.73538 1360000 -9016.2313 -9016.2313 -9158.0545 -9158.0545 274.3666 274.3666 92764.939 92764.939 3773.7519 3773.7519 Loop time of 19.9025 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.528 hours/ns, 50.245 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.688 | 19.688 | 19.688 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043893 | 0.043893 | 0.043893 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.76 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563554 ave 563554 max 563554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563554 Ave neighs/atom = 140.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182434796633, Press = 0.659786801303908 Setting up Verlet run ... Unit style : metal Current step : 1360000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1360000 -9016.2313 -9016.2313 -9158.0545 -9158.0545 274.3666 274.3666 92764.939 92764.939 3773.7519 3773.7519 1361000 -9020.2818 -9020.2818 -9160.0381 -9160.0381 270.36802 270.36802 92748.165 92748.165 483.49686 483.49686 Loop time of 19.4695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.256 | 19.256 | 19.256 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043904 | 0.043904 | 0.043904 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.77 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564176 ave 564176 max 564176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564176 Ave neighs/atom = 141.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181199784309, Press = 0.637013037714698 Setting up Verlet run ... Unit style : metal Current step : 1361000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1361000 -9020.2818 -9020.2818 -9160.0381 -9160.0381 270.36802 270.36802 92748.165 92748.165 483.49686 483.49686 1362000 -9019.2755 -9019.2755 -9162.0245 -9162.0245 276.15751 276.15751 92739.61 92739.61 173.80057 173.80057 Loop time of 19.2383 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.026 | 19.026 | 19.026 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043415 | 0.043415 | 0.043415 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563990 ave 563990 max 563990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563990 Ave neighs/atom = 140.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181489653442, Press = 0.627117778605758 Setting up Verlet run ... Unit style : metal Current step : 1362000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1362000 -9019.2755 -9019.2755 -9162.0245 -9162.0245 276.15751 276.15751 92739.61 92739.61 173.80057 173.80057 1363000 -9021.7394 -9021.7394 -9162.7559 -9162.7559 272.806 272.806 92822.498 92822.498 -1064.9601 -1064.9601 Loop time of 19.6078 on 1 procs for 1000 steps with 4000 atoms Performance: 4.406 ns/day, 5.447 hours/ns, 51.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.378 | 19.378 | 19.378 | 0.0 | 98.83 Neigh | 0.015505 | 0.015505 | 0.015505 | 0.0 | 0.08 Comm | 0.043503 | 0.043503 | 0.043503 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.78 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564828 ave 564828 max 564828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564828 Ave neighs/atom = 141.207 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.180393660095, Press = 0.636420684328093 Setting up Verlet run ... Unit style : metal Current step : 1363000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1363000 -9021.7394 -9021.7394 -9162.7559 -9162.7559 272.806 272.806 92822.498 92822.498 -1064.9601 -1064.9601 1364000 -9018.5116 -9018.5116 -9159.1262 -9159.1262 272.02852 272.02852 92767.463 92767.463 -1748.4054 -1748.4054 Loop time of 19.7324 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.517 | 19.517 | 19.517 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043846 | 0.043846 | 0.043846 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15204 | 0.15204 | 0.15204 | 0.0 | 0.77 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563488 ave 563488 max 563488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563488 Ave neighs/atom = 140.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.180027205873, Press = 0.635151386893972 Setting up Verlet run ... Unit style : metal Current step : 1364000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1364000 -9018.5116 -9018.5116 -9159.1262 -9159.1262 272.02852 272.02852 92767.463 92767.463 -1748.4054 -1748.4054 1365000 -9016.7148 -9016.7148 -9157.913 -9157.913 273.1574 273.1574 92828.961 92828.961 -2034.9543 -2034.9543 Loop time of 19.3279 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.114 | 19.114 | 19.114 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043793 | 0.043793 | 0.043793 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.78 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563840 ave 563840 max 563840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563840 Ave neighs/atom = 140.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.179676580342, Press = 0.635821946547291 Setting up Verlet run ... Unit style : metal Current step : 1365000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1365000 -9016.7148 -9016.7148 -9157.913 -9157.913 273.1574 273.1574 92828.961 92828.961 -2034.9543 -2034.9543 1366000 -9021.8152 -9021.8152 -9160.7965 -9160.7965 268.8688 268.8688 92815.852 92815.852 -1662.0289 -1662.0289 Loop time of 19.736 on 1 procs for 1000 steps with 4000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.52 | 19.52 | 19.52 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043972 | 0.043972 | 0.043972 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15252 | 0.15252 | 0.15252 | 0.0 | 0.77 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563374 ave 563374 max 563374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563374 Ave neighs/atom = 140.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.178681647752, Press = 0.621450640994271 Setting up Verlet run ... Unit style : metal Current step : 1366000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1366000 -9021.8152 -9021.8152 -9160.7965 -9160.7965 268.8688 268.8688 92815.852 92815.852 -1662.0289 -1662.0289 1367000 -9016.3244 -9016.3244 -9158.3664 -9158.3664 274.78982 274.78982 92777.525 92777.525 -834.38533 -834.38533 Loop time of 19.2043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.499 ns/day, 5.335 hours/ns, 52.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.992 | 18.992 | 18.992 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043278 | 0.043278 | 0.043278 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.78 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563684 ave 563684 max 563684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563684 Ave neighs/atom = 140.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177766328386, Press = 0.635297854082511 Setting up Verlet run ... Unit style : metal Current step : 1367000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1367000 -9016.3244 -9016.3244 -9158.3664 -9158.3664 274.78982 274.78982 92777.525 92777.525 -834.38533 -834.38533 1368000 -9018.2014 -9018.2014 -9159.4534 -9159.4534 273.26151 273.26151 92810.309 92810.309 1572.2937 1572.2937 Loop time of 19.3708 on 1 procs for 1000 steps with 4000 atoms Performance: 4.460 ns/day, 5.381 hours/ns, 51.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.157 | 19.157 | 19.157 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043442 | 0.043442 | 0.043442 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.78 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563874 ave 563874 max 563874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563874 Ave neighs/atom = 140.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.176918328324, Press = 0.635901641461993 Setting up Verlet run ... Unit style : metal Current step : 1368000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1368000 -9018.2014 -9018.2014 -9159.4534 -9159.4534 273.26151 273.26151 92810.309 92810.309 1572.2937 1572.2937 1369000 -9019.6737 -9019.6737 -9160.6217 -9160.6217 272.67346 272.67346 92811.181 92811.181 113.9932 113.9932 Loop time of 18.9929 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.782 | 18.782 | 18.782 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04316 | 0.04316 | 0.04316 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.79 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563522 ave 563522 max 563522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563522 Ave neighs/atom = 140.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177061555929, Press = 0.63678965505021 Setting up Verlet run ... Unit style : metal Current step : 1369000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1369000 -9019.6737 -9019.6737 -9160.6217 -9160.6217 272.67346 272.67346 92811.181 92811.181 113.9932 113.9932 1370000 -9015.1297 -9015.1297 -9155.6002 -9155.6002 271.74963 271.74963 92832.475 92832.475 644.6066 644.6066 Loop time of 20.4094 on 1 procs for 1000 steps with 4000 atoms Performance: 4.233 ns/day, 5.669 hours/ns, 48.997 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.191 | 20.191 | 20.191 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044578 | 0.044578 | 0.044578 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.76 Other | | 0.01938 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563688 ave 563688 max 563688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563688 Ave neighs/atom = 140.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.176878014023, Press = 0.613634073393191 Setting up Verlet run ... Unit style : metal Current step : 1370000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1370000 -9015.1297 -9015.1297 -9155.6002 -9155.6002 271.74963 271.74963 92832.475 92832.475 644.6066 644.6066 1371000 -9014.0358 -9014.0358 -9158.625 -9158.625 279.71756 279.71756 92856.737 92856.737 -628.39805 -628.39805 Loop time of 19.976 on 1 procs for 1000 steps with 4000 atoms Performance: 4.325 ns/day, 5.549 hours/ns, 50.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.761 | 19.761 | 19.761 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04384 | 0.04384 | 0.04384 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15234 | 0.15234 | 0.15234 | 0.0 | 0.76 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563616 ave 563616 max 563616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563616 Ave neighs/atom = 140.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.176668558573, Press = 0.628300532302815 Setting up Verlet run ... Unit style : metal Current step : 1371000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1371000 -9014.0358 -9014.0358 -9158.625 -9158.625 279.71756 279.71756 92856.737 92856.737 -628.39805 -628.39805 1372000 -9018.8426 -9018.8426 -9160.4483 -9160.4483 273.9458 273.9458 92826.923 92826.923 265.31861 265.31861 Loop time of 19.3538 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.141 | 19.141 | 19.141 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043513 | 0.043513 | 0.043513 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.78 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563498 ave 563498 max 563498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563498 Ave neighs/atom = 140.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177326246899, Press = 0.603143195281355 Setting up Verlet run ... Unit style : metal Current step : 1372000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1372000 -9018.8426 -9018.8426 -9160.4483 -9160.4483 273.9458 273.9458 92826.923 92826.923 265.31861 265.31861 1373000 -9017.5024 -9017.5024 -9159.7218 -9159.7218 275.13309 275.13309 92911.438 92911.438 -555.88859 -555.88859 Loop time of 20.2713 on 1 procs for 1000 steps with 4000 atoms Performance: 4.262 ns/day, 5.631 hours/ns, 49.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.054 | 20.054 | 20.054 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044573 | 0.044573 | 0.044573 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.76 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563440 ave 563440 max 563440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563440 Ave neighs/atom = 140.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177276927154, Press = 0.628146058645344 Setting up Verlet run ... Unit style : metal Current step : 1373000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1373000 -9017.5024 -9017.5024 -9159.7218 -9159.7218 275.13309 275.13309 92911.438 92911.438 -555.88859 -555.88859 1374000 -9018.6459 -9018.6459 -9159.292 -9159.292 272.08951 272.08951 92739.754 92739.754 2381.8085 2381.8085 Loop time of 20.2036 on 1 procs for 1000 steps with 4000 atoms Performance: 4.276 ns/day, 5.612 hours/ns, 49.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.986 | 19.986 | 19.986 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044542 | 0.044542 | 0.044542 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.76 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563128 ave 563128 max 563128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563128 Ave neighs/atom = 140.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177267099688, Press = 0.637653323115194 Setting up Verlet run ... Unit style : metal Current step : 1374000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1374000 -9018.6459 -9018.6459 -9159.292 -9159.292 272.08951 272.08951 92739.754 92739.754 2381.8085 2381.8085 1375000 -9010.5883 -9010.5883 -9155.2729 -9155.2729 279.9022 279.9022 92850.682 92850.682 -42.739545 -42.739545 Loop time of 19.3471 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.134 | 19.134 | 19.134 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043534 | 0.043534 | 0.043534 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.78 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564134 ave 564134 max 564134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564134 Ave neighs/atom = 141.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177463915788, Press = 0.605321973385024 Setting up Verlet run ... Unit style : metal Current step : 1375000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1375000 -9010.5883 -9010.5883 -9155.2729 -9155.2729 279.9022 279.9022 92850.682 92850.682 -42.739545 -42.739545 1376000 -9020.0045 -9020.0045 -9159.9486 -9159.9486 270.73145 270.73145 92851.837 92851.837 -811.81765 -811.81765 Loop time of 18.4517 on 1 procs for 1000 steps with 4000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.244 | 18.244 | 18.244 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042361 | 0.042361 | 0.042361 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14703 | 0.14703 | 0.14703 | 0.0 | 0.80 Other | | 0.0183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563476 ave 563476 max 563476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563476 Ave neighs/atom = 140.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.178535026212, Press = 0.616369387007255 Setting up Verlet run ... Unit style : metal Current step : 1376000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1376000 -9020.0045 -9020.0045 -9159.9486 -9159.9486 270.73145 270.73145 92851.837 92851.837 -811.81765 -811.81765 1377000 -9014.2481 -9014.2481 -9156.8482 -9156.8482 275.8695 275.8695 92861.806 92861.806 -1305.586 -1305.586 Loop time of 19.2588 on 1 procs for 1000 steps with 4000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.028 | 19.028 | 19.028 | 0.0 | 98.80 Neigh | 0.018401 | 0.018401 | 0.018401 | 0.0 | 0.10 Comm | 0.043333 | 0.043333 | 0.043333 | 0.0 | 0.23 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.78 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563462 ave 563462 max 563462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563462 Ave neighs/atom = 140.865 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.179315953409, Press = 0.619481055812922 Setting up Verlet run ... Unit style : metal Current step : 1377000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1377000 -9014.2481 -9014.2481 -9156.8482 -9156.8482 275.8695 275.8695 92861.806 92861.806 -1305.586 -1305.586 1378000 -9020.3495 -9020.3495 -9161.0016 -9161.0016 272.10109 272.10109 92819.614 92819.614 -587.43631 -587.43631 Loop time of 19.2992 on 1 procs for 1000 steps with 4000 atoms Performance: 4.477 ns/day, 5.361 hours/ns, 51.816 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.069 | 19.069 | 19.069 | 0.0 | 98.81 Neigh | 0.018449 | 0.018449 | 0.018449 | 0.0 | 0.10 Comm | 0.043601 | 0.043601 | 0.043601 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.78 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563546 ave 563546 max 563546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563546 Ave neighs/atom = 140.887 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.179905794428, Press = 0.647517304332145 Setting up Verlet run ... Unit style : metal Current step : 1378000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1378000 -9020.3495 -9020.3495 -9161.0016 -9161.0016 272.10109 272.10109 92819.614 92819.614 -587.43631 -587.43631 1379000 -9014.2326 -9014.2326 -9156.5482 -9156.5482 275.31911 275.31911 92782.86 92782.86 866.39608 866.39608 Loop time of 19.3552 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.143 | 19.143 | 19.143 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043645 | 0.043645 | 0.043645 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.78 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563472 ave 563472 max 563472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563472 Ave neighs/atom = 140.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.180630470556, Press = 0.618384873188793 Setting up Verlet run ... Unit style : metal Current step : 1379000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1379000 -9014.2326 -9014.2326 -9156.5482 -9156.5482 275.31911 275.31911 92782.86 92782.86 866.39608 866.39608 1380000 -9020.485 -9020.485 -9159.6366 -9159.6366 269.19814 269.19814 92775.234 92775.234 -1390.6889 -1390.6889 Loop time of 20.2161 on 1 procs for 1000 steps with 4000 atoms Performance: 4.274 ns/day, 5.616 hours/ns, 49.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.981 | 19.981 | 19.981 | 0.0 | 98.84 Neigh | 0.018311 | 0.018311 | 0.018311 | 0.0 | 0.09 Comm | 0.044822 | 0.044822 | 0.044822 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15301 | 0.15301 | 0.15301 | 0.0 | 0.76 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563506 ave 563506 max 563506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563506 Ave neighs/atom = 140.876 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.181205404813, Press = 0.617794663474454 Setting up Verlet run ... Unit style : metal Current step : 1380000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1380000 -9020.485 -9020.485 -9159.6366 -9159.6366 269.19814 269.19814 92775.234 92775.234 -1390.6889 -1390.6889 1381000 -9016.9215 -9016.9215 -9161.4677 -9161.4677 279.63427 279.63427 92841.603 92841.603 437.74397 437.74397 Loop time of 19.7345 on 1 procs for 1000 steps with 4000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.519 | 19.519 | 19.519 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043842 | 0.043842 | 0.043842 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15213 | 0.15213 | 0.15213 | 0.0 | 0.77 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563740 ave 563740 max 563740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563740 Ave neighs/atom = 140.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181357053816, Press = 0.639965872885851 Setting up Verlet run ... Unit style : metal Current step : 1381000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1381000 -9016.9215 -9016.9215 -9161.4677 -9161.4677 279.63427 279.63427 92841.603 92841.603 437.74397 437.74397 1382000 -9023.4984 -9023.4984 -9165.4001 -9165.4001 274.51845 274.51845 92779.74 92779.74 -527.63817 -527.63817 Loop time of 19.8705 on 1 procs for 1000 steps with 4000 atoms Performance: 4.348 ns/day, 5.520 hours/ns, 50.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.637 | 19.637 | 19.637 | 0.0 | 98.82 Neigh | 0.018463 | 0.018463 | 0.018463 | 0.0 | 0.09 Comm | 0.044604 | 0.044604 | 0.044604 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.76 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563728 ave 563728 max 563728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563728 Ave neighs/atom = 140.932 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.180993272071, Press = 0.628877436530918 Setting up Verlet run ... Unit style : metal Current step : 1382000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1382000 -9023.4984 -9023.4984 -9165.4001 -9165.4001 274.51845 274.51845 92779.74 92779.74 -527.63817 -527.63817 1383000 -9017.6072 -9017.6072 -9160.5244 -9160.5244 276.48308 276.48308 92817.455 92817.455 1048.9969 1048.9969 Loop time of 19.6095 on 1 procs for 1000 steps with 4000 atoms Performance: 4.406 ns/day, 5.447 hours/ns, 50.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.395 | 19.395 | 19.395 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043814 | 0.043814 | 0.043814 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15151 | 0.15151 | 0.15151 | 0.0 | 0.77 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563682 ave 563682 max 563682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563682 Ave neighs/atom = 140.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.180924978767, Press = 0.624986876426282 Setting up Verlet run ... Unit style : metal Current step : 1383000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1383000 -9017.6072 -9017.6072 -9160.5244 -9160.5244 276.48308 276.48308 92817.455 92817.455 1048.9969 1048.9969 1384000 -9023.0518 -9023.0518 -9162.7117 -9162.7117 270.18144 270.18144 92806.111 92806.111 555.46985 555.46985 Loop time of 19.4562 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.405 hours/ns, 51.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.242 | 19.242 | 19.242 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043615 | 0.043615 | 0.043615 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15132 | 0.15132 | 0.15132 | 0.0 | 0.78 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563610 ave 563610 max 563610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563610 Ave neighs/atom = 140.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181004261761, Press = 0.615898311836028 Setting up Verlet run ... Unit style : metal Current step : 1384000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1384000 -9023.0518 -9023.0518 -9162.7117 -9162.7117 270.18144 270.18144 92806.111 92806.111 555.46985 555.46985 1385000 -9019.3085 -9019.3085 -9161.0803 -9161.0803 274.26728 274.26728 92894.136 92894.136 -428.55925 -428.55925 Loop time of 19.4671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.369 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.253 | 19.253 | 19.253 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043842 | 0.043842 | 0.043842 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563382 ave 563382 max 563382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563382 Ave neighs/atom = 140.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181818472902, Press = 0.631557538697178 Setting up Verlet run ... Unit style : metal Current step : 1385000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1385000 -9019.3085 -9019.3085 -9161.0803 -9161.0803 274.26728 274.26728 92894.136 92894.136 -428.55925 -428.55925 1386000 -9018.4695 -9018.4695 -9159.2262 -9159.2262 272.30344 272.30344 92774.627 92774.627 1534.365 1534.365 Loop time of 19.042 on 1 procs for 1000 steps with 4000 atoms Performance: 4.537 ns/day, 5.289 hours/ns, 52.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.816 | 18.816 | 18.816 | 0.0 | 98.82 Neigh | 0.013033 | 0.013033 | 0.013033 | 0.0 | 0.07 Comm | 0.044635 | 0.044635 | 0.044635 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14938 | 0.14938 | 0.14938 | 0.0 | 0.78 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563716 ave 563716 max 563716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563716 Ave neighs/atom = 140.929 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.182388577745, Press = 0.636886508099996 Setting up Verlet run ... Unit style : metal Current step : 1386000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1386000 -9018.4695 -9018.4695 -9159.2262 -9159.2262 272.30344 272.30344 92774.627 92774.627 1534.365 1534.365 1387000 -9023.5656 -9023.5656 -9163.6163 -9163.6163 270.93752 270.93752 92828.591 92828.591 1241.6014 1241.6014 Loop time of 18.9527 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.265 hours/ns, 52.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.742 | 18.742 | 18.742 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043108 | 0.043108 | 0.043108 | 0.0 | 0.23 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.14895 | 0.14895 | 0.14895 | 0.0 | 0.79 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563854 ave 563854 max 563854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563854 Ave neighs/atom = 140.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182013322085, Press = 0.628393806343838 Setting up Verlet run ... Unit style : metal Current step : 1387000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1387000 -9023.5656 -9023.5656 -9163.6163 -9163.6163 270.93752 270.93752 92828.591 92828.591 1241.6014 1241.6014 1388000 -9017.7764 -9017.7764 -9160.059 -9160.059 275.2553 275.2553 92711.298 92711.298 3349.0576 3349.0576 Loop time of 19.7539 on 1 procs for 1000 steps with 4000 atoms Performance: 4.374 ns/day, 5.487 hours/ns, 50.623 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.539 | 19.539 | 19.539 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043959 | 0.043959 | 0.043959 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15221 | 0.15221 | 0.15221 | 0.0 | 0.77 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563640 ave 563640 max 563640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563640 Ave neighs/atom = 140.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181106065724, Press = 0.645642079317397 Setting up Verlet run ... Unit style : metal Current step : 1388000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1388000 -9017.7764 -9017.7764 -9160.059 -9160.059 275.2553 275.2553 92711.298 92711.298 3349.0576 3349.0576 1389000 -9020.0589 -9020.0589 -9160.2162 -9160.2162 271.14385 271.14385 92807.526 92807.526 -731.12045 -731.12045 Loop time of 19.7807 on 1 procs for 1000 steps with 4000 atoms Performance: 4.368 ns/day, 5.495 hours/ns, 50.554 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.552 | 19.552 | 19.552 | 0.0 | 98.84 Neigh | 0.013328 | 0.013328 | 0.013328 | 0.0 | 0.07 Comm | 0.044228 | 0.044228 | 0.044228 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15175 | 0.15175 | 0.15175 | 0.0 | 0.77 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563528 ave 563528 max 563528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563528 Ave neighs/atom = 140.882 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.181123314258, Press = 0.631098333207448 Setting up Verlet run ... Unit style : metal Current step : 1389000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1389000 -9020.0589 -9020.0589 -9160.2162 -9160.2162 271.14385 271.14385 92807.526 92807.526 -731.12045 -731.12045 1390000 -9020.5158 -9020.5158 -9162.0366 -9162.0366 273.78149 273.78149 92855.82 92855.82 2133.3882 2133.3882 Loop time of 18.9953 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.276 hours/ns, 52.645 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.785 | 18.785 | 18.785 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043043 | 0.043043 | 0.043043 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.78 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563432 ave 563432 max 563432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563432 Ave neighs/atom = 140.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181118251921, Press = 0.633128412447077 Setting up Verlet run ... Unit style : metal Current step : 1390000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1390000 -9020.5158 -9020.5158 -9162.0366 -9162.0366 273.78149 273.78149 92855.82 92855.82 2133.3882 2133.3882 1391000 -9019.8314 -9019.8314 -9160.5388 -9160.5388 272.20811 272.20811 92911.081 92911.081 -1799.8182 -1799.8182 Loop time of 19.6828 on 1 procs for 1000 steps with 4000 atoms Performance: 4.390 ns/day, 5.467 hours/ns, 50.806 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.468 | 19.468 | 19.468 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0443 | 0.0443 | 0.0443 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15149 | 0.15149 | 0.15149 | 0.0 | 0.77 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563256 ave 563256 max 563256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563256 Ave neighs/atom = 140.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181531141689, Press = 0.613003190163691 Setting up Verlet run ... Unit style : metal Current step : 1391000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1391000 -9019.8314 -9019.8314 -9160.5388 -9160.5388 272.20811 272.20811 92911.081 92911.081 -1799.8182 -1799.8182 1392000 -9020.4851 -9020.4851 -9163.229 -9163.229 276.14788 276.14788 92945.62 92945.62 341.2963 341.2963 Loop time of 18.5989 on 1 procs for 1000 steps with 4000 atoms Performance: 4.645 ns/day, 5.166 hours/ns, 53.767 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.39 | 18.39 | 18.39 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042497 | 0.042497 | 0.042497 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14825 | 0.14825 | 0.14825 | 0.0 | 0.80 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562734 ave 562734 max 562734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562734 Ave neighs/atom = 140.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182331654674, Press = 0.618164680633174 Setting up Verlet run ... Unit style : metal Current step : 1392000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1392000 -9020.4851 -9020.4851 -9163.229 -9163.229 276.14788 276.14788 92945.62 92945.62 341.2963 341.2963 1393000 -9017.2074 -9017.2074 -9161.0759 -9161.0759 278.32336 278.32336 92887.888 92887.888 -3.914815 -3.914815 Loop time of 19.7109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.383 ns/day, 5.475 hours/ns, 50.733 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.496 | 19.496 | 19.496 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043555 | 0.043555 | 0.043555 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.77 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562634 ave 562634 max 562634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562634 Ave neighs/atom = 140.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182490706073, Press = 0.627934616075339 Setting up Verlet run ... Unit style : metal Current step : 1393000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1393000 -9017.2074 -9017.2074 -9161.0759 -9161.0759 278.32336 278.32336 92887.888 92887.888 -3.914815 -3.914815 1394000 -9020.4498 -9020.4498 -9163.5409 -9163.5409 276.81943 276.81943 92877.033 92877.033 1153.1402 1153.1402 Loop time of 19.049 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043306 | 0.043306 | 0.043306 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.78 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563204 ave 563204 max 563204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563204 Ave neighs/atom = 140.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182374670475, Press = 0.623954177286324 Setting up Verlet run ... Unit style : metal Current step : 1394000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1394000 -9020.4498 -9020.4498 -9163.5409 -9163.5409 276.81943 276.81943 92877.033 92877.033 1153.1402 1153.1402 1395000 -9022.8835 -9022.8835 -9162.5639 -9162.5639 270.22129 270.22129 92791.147 92791.147 2657.034 2657.034 Loop time of 20.1647 on 1 procs for 1000 steps with 4000 atoms Performance: 4.285 ns/day, 5.601 hours/ns, 49.592 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.93 | 19.93 | 19.93 | 0.0 | 98.84 Neigh | 0.018259 | 0.018259 | 0.018259 | 0.0 | 0.09 Comm | 0.044544 | 0.044544 | 0.044544 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15302 | 0.15302 | 0.15302 | 0.0 | 0.76 Other | | 0.01898 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563390 ave 563390 max 563390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563390 Ave neighs/atom = 140.847 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.18330025415, Press = 0.632534857401179 Setting up Verlet run ... Unit style : metal Current step : 1395000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1395000 -9022.8835 -9022.8835 -9162.5639 -9162.5639 270.22129 270.22129 92791.147 92791.147 2657.034 2657.034 1396000 -9018.3529 -9018.3529 -9162.8135 -9162.8135 279.46891 279.46891 92912.448 92912.448 -3374.9046 -3374.9046 Loop time of 18.9856 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.274 hours/ns, 52.672 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.775 | 18.775 | 18.775 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042953 | 0.042953 | 0.042953 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.79 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563944 ave 563944 max 563944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563944 Ave neighs/atom = 140.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184165487617, Press = 0.620153716738023 Setting up Verlet run ... Unit style : metal Current step : 1396000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1396000 -9018.3529 -9018.3529 -9162.8135 -9162.8135 279.46891 279.46891 92912.448 92912.448 -3374.9046 -3374.9046 1397000 -9022.9144 -9022.9144 -9160.9722 -9160.9722 267.08205 267.08205 92973.217 92973.217 -2661.7104 -2661.7104 Loop time of 19.7232 on 1 procs for 1000 steps with 4000 atoms Performance: 4.381 ns/day, 5.479 hours/ns, 50.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.508 | 19.508 | 19.508 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043823 | 0.043823 | 0.043823 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.77 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562784 ave 562784 max 562784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562784 Ave neighs/atom = 140.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185165522523, Press = 0.622701468640445 Setting up Verlet run ... Unit style : metal Current step : 1397000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1397000 -9022.9144 -9022.9144 -9160.9722 -9160.9722 267.08205 267.08205 92973.217 92973.217 -2661.7104 -2661.7104 1398000 -9019.3427 -9019.3427 -9162.4545 -9162.4545 276.85951 276.85951 92937.28 92937.28 -1900.3863 -1900.3863 Loop time of 19.1182 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.905 | 18.905 | 18.905 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043025 | 0.043025 | 0.043025 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.79 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562616 ave 562616 max 562616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562616 Ave neighs/atom = 140.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18582978023, Press = 0.612703024990324 Setting up Verlet run ... Unit style : metal Current step : 1398000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1398000 -9019.3427 -9019.3427 -9162.4545 -9162.4545 276.85951 276.85951 92937.28 92937.28 -1900.3863 -1900.3863 1399000 -9017.4511 -9017.4511 -9161.3835 -9161.3835 278.44702 278.44702 92866.42 92866.42 175.41423 175.41423 Loop time of 20.2079 on 1 procs for 1000 steps with 4000 atoms Performance: 4.276 ns/day, 5.613 hours/ns, 49.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.989 | 19.989 | 19.989 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044691 | 0.044691 | 0.044691 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15471 | 0.15471 | 0.15471 | 0.0 | 0.77 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562920 ave 562920 max 562920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562920 Ave neighs/atom = 140.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185924180666, Press = 0.598740985843902 Setting up Verlet run ... Unit style : metal Current step : 1399000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1399000 -9017.4511 -9017.4511 -9161.3835 -9161.3835 278.44702 278.44702 92866.42 92866.42 175.41423 175.41423 1400000 -9024.1314 -9024.1314 -9166.1739 -9166.1739 274.79075 274.79075 92915.946 92915.946 -1170.6957 -1170.6957 Loop time of 19.8011 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.500 hours/ns, 50.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.572 | 19.572 | 19.572 | 0.0 | 98.85 Neigh | 0.013232 | 0.013232 | 0.013232 | 0.0 | 0.07 Comm | 0.043978 | 0.043978 | 0.043978 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15237 | 0.15237 | 0.15237 | 0.0 | 0.77 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562750 ave 562750 max 562750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562750 Ave neighs/atom = 140.688 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.186513940326, Press = 0.603100283489019 Setting up Verlet run ... Unit style : metal Current step : 1400000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1400000 -9024.1314 -9024.1314 -9166.1739 -9166.1739 274.79075 274.79075 92915.946 92915.946 -1170.6957 -1170.6957 1401000 -9027.9751 -9027.9751 -9167.3792 -9167.3792 269.68661 269.68661 92858.646 92858.646 668.43115 668.43115 Loop time of 19.0259 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.783 | 18.783 | 18.783 | 0.0 | 98.72 Neigh | 0.032237 | 0.032237 | 0.032237 | 0.0 | 0.17 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.78 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563332 ave 563332 max 563332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563332 Ave neighs/atom = 140.833 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.186832648196, Press = 0.627125996436631 Setting up Verlet run ... Unit style : metal Current step : 1401000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1401000 -9027.9751 -9027.9751 -9167.3792 -9167.3792 269.68661 269.68661 92858.646 92858.646 668.43115 668.43115 1402000 -9022.2201 -9022.2201 -9165.0172 -9165.0172 276.25067 276.25067 92941.632 92941.632 -1604.6247 -1604.6247 Loop time of 19.3585 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.377 hours/ns, 51.657 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.145 | 19.145 | 19.145 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043591 | 0.043591 | 0.043591 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.78 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563300 ave 563300 max 563300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563300 Ave neighs/atom = 140.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186786921992, Press = 0.622875250515495 Setting up Verlet run ... Unit style : metal Current step : 1402000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1402000 -9022.2201 -9022.2201 -9165.0172 -9165.0172 276.25067 276.25067 92941.632 92941.632 -1604.6247 -1604.6247 1403000 -9024.1364 -9024.1364 -9165.2813 -9165.2813 273.05441 273.05441 92951.761 92951.761 -1099.8199 -1099.8199 Loop time of 19.868 on 1 procs for 1000 steps with 4000 atoms Performance: 4.349 ns/day, 5.519 hours/ns, 50.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.653 | 19.653 | 19.653 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043796 | 0.043796 | 0.043796 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15247 | 0.15247 | 0.15247 | 0.0 | 0.77 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563198 ave 563198 max 563198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563198 Ave neighs/atom = 140.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187896943508, Press = 0.615175578898887 Setting up Verlet run ... Unit style : metal Current step : 1403000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1403000 -9024.1364 -9024.1364 -9165.2813 -9165.2813 273.05441 273.05441 92951.761 92951.761 -1099.8199 -1099.8199 1404000 -9022.113 -9022.113 -9164.3731 -9164.3731 275.2118 275.2118 92806.2 92806.2 3499.0932 3499.0932 Loop time of 19.2909 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.359 hours/ns, 51.838 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.079 | 19.079 | 19.079 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043334 | 0.043334 | 0.043334 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.78 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562918 ave 562918 max 562918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562918 Ave neighs/atom = 140.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188200449145, Press = 0.623989792836024 Setting up Verlet run ... Unit style : metal Current step : 1404000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1404000 -9022.113 -9022.113 -9164.3731 -9164.3731 275.2118 275.2118 92806.2 92806.2 3499.0932 3499.0932 1405000 -9027.5933 -9027.5933 -9168.4905 -9168.4905 272.57518 272.57518 92897.186 92897.186 592.59297 592.59297 Loop time of 19.345 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.693 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.132 | 19.132 | 19.132 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043439 | 0.043439 | 0.043439 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.78 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563644 ave 563644 max 563644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563644 Ave neighs/atom = 140.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187853525807, Press = 0.617558979783246 Setting up Verlet run ... Unit style : metal Current step : 1405000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1405000 -9027.5933 -9027.5933 -9168.4905 -9168.4905 272.57518 272.57518 92897.186 92897.186 592.59297 592.59297 1406000 -9027.9132 -9027.9132 -9167.0907 -9167.0907 269.24841 269.24841 92908.708 92908.708 306.2311 306.2311 Loop time of 19.6964 on 1 procs for 1000 steps with 4000 atoms Performance: 4.387 ns/day, 5.471 hours/ns, 50.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.462 | 19.462 | 19.462 | 0.0 | 98.81 Neigh | 0.018378 | 0.018378 | 0.018378 | 0.0 | 0.09 Comm | 0.043883 | 0.043883 | 0.043883 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15197 | 0.15197 | 0.15197 | 0.0 | 0.77 Other | | 0.0203 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563024 ave 563024 max 563024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563024 Ave neighs/atom = 140.756 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.188221682884, Press = 0.614172142853537 Setting up Verlet run ... Unit style : metal Current step : 1406000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1406000 -9027.9132 -9027.9132 -9167.0907 -9167.0907 269.24841 269.24841 92908.708 92908.708 306.2311 306.2311 1407000 -9023.3115 -9023.3115 -9164.2394 -9164.2394 272.63453 272.63453 92936.068 92936.068 -2166.4493 -2166.4493 Loop time of 19.0258 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.815 | 18.815 | 18.815 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042789 | 0.042789 | 0.042789 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14961 | 0.14961 | 0.14961 | 0.0 | 0.79 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563118 ave 563118 max 563118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563118 Ave neighs/atom = 140.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187455199604, Press = 0.610237499379983 Setting up Verlet run ... Unit style : metal Current step : 1407000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1407000 -9023.3115 -9023.3115 -9164.2394 -9164.2394 272.63453 272.63453 92936.068 92936.068 -2166.4493 -2166.4493 1408000 -9029.0754 -9029.0754 -9169.3113 -9169.3113 271.2958 271.2958 92897.369 92897.369 3030.1386 3030.1386 Loop time of 18.656 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.182 hours/ns, 53.602 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.447 | 18.447 | 18.447 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042885 | 0.042885 | 0.042885 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14802 | 0.14802 | 0.14802 | 0.0 | 0.79 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562694 ave 562694 max 562694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562694 Ave neighs/atom = 140.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187243625185, Press = 0.613784402095752 Setting up Verlet run ... Unit style : metal Current step : 1408000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1408000 -9029.0754 -9029.0754 -9169.3113 -9169.3113 271.2958 271.2958 92897.369 92897.369 3030.1386 3030.1386 1409000 -9025.787 -9025.787 -9166.922 -9166.922 273.03526 273.03526 92861.39 92861.39 3946.6863 3946.6863 Loop time of 18.3571 on 1 procs for 1000 steps with 4000 atoms Performance: 4.707 ns/day, 5.099 hours/ns, 54.475 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.149 | 18.149 | 18.149 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042471 | 0.042471 | 0.042471 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14733 | 0.14733 | 0.14733 | 0.0 | 0.80 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563222 ave 563222 max 563222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563222 Ave neighs/atom = 140.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185885807526, Press = 0.608446628572761 Setting up Verlet run ... Unit style : metal Current step : 1409000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1409000 -9025.787 -9025.787 -9166.922 -9166.922 273.03526 273.03526 92861.39 92861.39 3946.6863 3946.6863 1410000 -9023.0813 -9023.0813 -9164.5029 -9164.5029 273.58971 273.58971 93065.137 93065.137 -2831.2514 -2831.2514 Loop time of 19.0878 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.302 hours/ns, 52.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.859 | 18.859 | 18.859 | 0.0 | 98.80 Neigh | 0.017336 | 0.017336 | 0.017336 | 0.0 | 0.09 Comm | 0.043206 | 0.043206 | 0.043206 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14923 | 0.14923 | 0.14923 | 0.0 | 0.78 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562454 ave 562454 max 562454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562454 Ave neighs/atom = 140.613 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.185489189829, Press = 0.590131972882998 Setting up Verlet run ... Unit style : metal Current step : 1410000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1410000 -9023.0813 -9023.0813 -9164.5029 -9164.5029 273.58971 273.58971 93065.137 93065.137 -2831.2514 -2831.2514 1411000 -9026.8304 -9026.8304 -9167.038 -9167.038 271.24111 271.24111 92906.467 92906.467 -514.53556 -514.53556 Loop time of 19.8582 on 1 procs for 1000 steps with 4000 atoms Performance: 4.351 ns/day, 5.516 hours/ns, 50.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.643 | 19.643 | 19.643 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043557 | 0.043557 | 0.043557 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15242 | 0.15242 | 0.15242 | 0.0 | 0.77 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561810 ave 561810 max 561810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561810 Ave neighs/atom = 140.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185577440252, Press = 0.61556821805484 Setting up Verlet run ... Unit style : metal Current step : 1411000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1411000 -9026.8304 -9026.8304 -9167.038 -9167.038 271.24111 271.24111 92906.467 92906.467 -514.53556 -514.53556 1412000 -9021.5842 -9021.5842 -9166.1422 -9166.1422 279.65741 279.65741 92975.118 92975.118 -311.94292 -311.94292 Loop time of 19.5272 on 1 procs for 1000 steps with 4000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.211 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.314 | 19.314 | 19.314 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043681 | 0.043681 | 0.043681 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 0.77 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563270 ave 563270 max 563270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563270 Ave neighs/atom = 140.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186226282846, Press = 0.606664331054901 Setting up Verlet run ... Unit style : metal Current step : 1412000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1412000 -9021.5842 -9021.5842 -9166.1422 -9166.1422 279.65741 279.65741 92975.118 92975.118 -311.94292 -311.94292 1413000 -9026.7883 -9026.7883 -9167.9315 -9167.9315 273.05111 273.05111 92977.385 92977.385 -2465.7517 -2465.7517 Loop time of 19.2888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.358 hours/ns, 51.844 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.076 | 19.076 | 19.076 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04373 | 0.04373 | 0.04373 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.78 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562772 ave 562772 max 562772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562772 Ave neighs/atom = 140.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187275219774, Press = 0.602014042525123 Setting up Verlet run ... Unit style : metal Current step : 1413000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1413000 -9026.7883 -9026.7883 -9167.9315 -9167.9315 273.05111 273.05111 92977.385 92977.385 -2465.7517 -2465.7517 1414000 -9022.6723 -9022.6723 -9163.8027 -9163.8027 273.02638 273.02638 92925.791 92925.791 4260.3461 4260.3461 Loop time of 18.7295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.392 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.52 | 18.52 | 18.52 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042582 | 0.042582 | 0.042582 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14811 | 0.14811 | 0.14811 | 0.0 | 0.79 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562856 ave 562856 max 562856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562856 Ave neighs/atom = 140.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187928788219, Press = 0.640908591434005 Setting up Verlet run ... Unit style : metal Current step : 1414000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1414000 -9022.6723 -9022.6723 -9163.8027 -9163.8027 273.02638 273.02638 92925.791 92925.791 4260.3461 4260.3461 1415000 -9028.1367 -9028.1367 -9167.9185 -9167.9185 270.41739 270.41739 92965.086 92965.086 -876.56001 -876.56001 Loop time of 19.9162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.338 ns/day, 5.532 hours/ns, 50.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.701 | 19.701 | 19.701 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043693 | 0.043693 | 0.043693 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.77 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563134 ave 563134 max 563134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563134 Ave neighs/atom = 140.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188750563938, Press = 0.595246237646743 Setting up Verlet run ... Unit style : metal Current step : 1415000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1415000 -9028.1367 -9028.1367 -9167.9185 -9167.9185 270.41739 270.41739 92965.086 92965.086 -876.56001 -876.56001 1416000 -9022.919 -9022.919 -9166.0864 -9166.0864 276.96702 276.96702 92914.075 92914.075 834.14703 834.14703 Loop time of 19.1101 on 1 procs for 1000 steps with 4000 atoms Performance: 4.521 ns/day, 5.308 hours/ns, 52.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.899 | 18.899 | 18.899 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042945 | 0.042945 | 0.042945 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.78 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562936 ave 562936 max 562936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562936 Ave neighs/atom = 140.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189102152472, Press = 0.612483407250892 Setting up Verlet run ... Unit style : metal Current step : 1416000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1416000 -9022.919 -9022.919 -9166.0864 -9166.0864 276.96702 276.96702 92914.075 92914.075 834.14703 834.14703 1417000 -9027.6616 -9027.6616 -9171.1413 -9171.1413 277.57124 277.57124 92885.871 92885.871 1553.1305 1553.1305 Loop time of 20.0258 on 1 procs for 1000 steps with 4000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.936 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.809 | 19.809 | 19.809 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044152 | 0.044152 | 0.044152 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1532 | 0.1532 | 0.1532 | 0.0 | 0.77 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563220 ave 563220 max 563220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563220 Ave neighs/atom = 140.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189303185445, Press = 0.607306656296378 Setting up Verlet run ... Unit style : metal Current step : 1417000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1417000 -9027.6616 -9027.6616 -9171.1413 -9171.1413 277.57124 277.57124 92885.871 92885.871 1553.1305 1553.1305 1418000 -9025.9495 -9025.9495 -9167.0696 -9167.0696 273.00634 273.00634 92894.549 92894.549 2860.428 2860.428 Loop time of 19.2023 on 1 procs for 1000 steps with 4000 atoms Performance: 4.499 ns/day, 5.334 hours/ns, 52.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.991 | 18.991 | 18.991 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042988 | 0.042988 | 0.042988 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.78 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563720 ave 563720 max 563720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563720 Ave neighs/atom = 140.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189260576933, Press = 0.607582715953899 Setting up Verlet run ... Unit style : metal Current step : 1418000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1418000 -9025.9495 -9025.9495 -9167.0696 -9167.0696 273.00634 273.00634 92894.549 92894.549 2860.428 2860.428 1419000 -9023.7569 -9023.7569 -9164.431 -9164.431 272.14353 272.14353 92985.312 92985.312 -223.38705 -223.38705 Loop time of 18.8182 on 1 procs for 1000 steps with 4000 atoms Performance: 4.591 ns/day, 5.227 hours/ns, 53.140 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.594 | 18.594 | 18.594 | 0.0 | 98.81 Neigh | 0.013254 | 0.013254 | 0.013254 | 0.0 | 0.07 Comm | 0.043011 | 0.043011 | 0.043011 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.79 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562018 ave 562018 max 562018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562018 Ave neighs/atom = 140.505 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.188742498169, Press = 0.601488402904404 Setting up Verlet run ... Unit style : metal Current step : 1419000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1419000 -9023.7569 -9023.7569 -9164.431 -9164.431 272.14353 272.14353 92985.312 92985.312 -223.38705 -223.38705 1420000 -9028.7509 -9028.7509 -9168.7334 -9168.7334 270.80558 270.80558 92986.437 92986.437 -1632.0542 -1632.0542 Loop time of 18.5234 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.145 hours/ns, 53.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.301 | 18.301 | 18.301 | 0.0 | 98.80 Neigh | 0.013871 | 0.013871 | 0.013871 | 0.0 | 0.07 Comm | 0.042478 | 0.042478 | 0.042478 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14767 | 0.14767 | 0.14767 | 0.0 | 0.80 Other | | 0.01826 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562668 ave 562668 max 562668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562668 Ave neighs/atom = 140.667 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.189384715312, Press = 0.619616657436649 Setting up Verlet run ... Unit style : metal Current step : 1420000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1420000 -9028.7509 -9028.7509 -9168.7334 -9168.7334 270.80558 270.80558 92986.437 92986.437 -1632.0542 -1632.0542 1421000 -9026.3491 -9026.3491 -9168.9347 -9168.9347 275.8416 275.8416 92947.979 92947.979 -1456.8204 -1456.8204 Loop time of 18.7095 on 1 procs for 1000 steps with 4000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.449 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.485 | 18.485 | 18.485 | 0.0 | 98.80 Neigh | 0.01311 | 0.01311 | 0.01311 | 0.0 | 0.07 Comm | 0.044063 | 0.044063 | 0.044063 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14857 | 0.14857 | 0.14857 | 0.0 | 0.79 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562310 ave 562310 max 562310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562310 Ave neighs/atom = 140.577 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.189938327822, Press = 0.591432156825762 Setting up Verlet run ... Unit style : metal Current step : 1421000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1421000 -9026.3491 -9026.3491 -9168.9347 -9168.9347 275.8416 275.8416 92947.979 92947.979 -1456.8204 -1456.8204 1422000 -9033.36 -9033.36 -9173.4151 -9173.4151 270.94621 270.94621 92911.154 92911.154 1374.9739 1374.9739 Loop time of 19.1116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.521 ns/day, 5.309 hours/ns, 52.324 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.9 | 18.9 | 18.9 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043212 | 0.043212 | 0.043212 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14913 | 0.14913 | 0.14913 | 0.0 | 0.78 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563030 ave 563030 max 563030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563030 Ave neighs/atom = 140.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189627380007, Press = 0.608466735909288 Setting up Verlet run ... Unit style : metal Current step : 1422000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1422000 -9033.36 -9033.36 -9173.4151 -9173.4151 270.94621 270.94621 92911.154 92911.154 1374.9739 1374.9739 1423000 -9026.9021 -9026.9021 -9171.6918 -9171.6918 280.10558 280.10558 92986.708 92986.708 880.6611 880.6611 Loop time of 18.5503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.658 ns/day, 5.153 hours/ns, 53.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.342 | 18.342 | 18.342 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042548 | 0.042548 | 0.042548 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1474 | 0.1474 | 0.1474 | 0.0 | 0.79 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563492 ave 563492 max 563492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563492 Ave neighs/atom = 140.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188413818361, Press = 0.622100245853371 Setting up Verlet run ... Unit style : metal Current step : 1423000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1423000 -9026.9021 -9026.9021 -9171.6918 -9171.6918 280.10558 280.10558 92986.708 92986.708 880.6611 880.6611 1424000 -9034.6126 -9034.6126 -9174.7646 -9174.7646 271.13362 271.13362 92904.859 92904.859 3398.5224 3398.5224 Loop time of 19.8002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.364 ns/day, 5.500 hours/ns, 50.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.571 | 19.571 | 19.571 | 0.0 | 98.84 Neigh | 0.013382 | 0.013382 | 0.013382 | 0.0 | 0.07 Comm | 0.043949 | 0.043949 | 0.043949 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15229 | 0.15229 | 0.15229 | 0.0 | 0.77 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562730 ave 562730 max 562730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562730 Ave neighs/atom = 140.683 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.187988290926, Press = 0.60681707615381 Setting up Verlet run ... Unit style : metal Current step : 1424000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1424000 -9034.6126 -9034.6126 -9174.7646 -9174.7646 271.13362 271.13362 92904.859 92904.859 3398.5224 3398.5224 1425000 -9030.0161 -9030.0161 -9174.2798 -9174.2798 279.08786 279.08786 92988.458 92988.458 -141.89043 -141.89043 Loop time of 18.466 on 1 procs for 1000 steps with 4000 atoms Performance: 4.679 ns/day, 5.129 hours/ns, 54.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.258 | 18.258 | 18.258 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042582 | 0.042582 | 0.042582 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14705 | 0.14705 | 0.14705 | 0.0 | 0.80 Other | | 0.0183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563488 ave 563488 max 563488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563488 Ave neighs/atom = 140.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187485233758, Press = 0.611449344280176 Setting up Verlet run ... Unit style : metal Current step : 1425000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1425000 -9030.0161 -9030.0161 -9174.2798 -9174.2798 279.08786 279.08786 92988.458 92988.458 -141.89043 -141.89043 1426000 -9032.9018 -9032.9018 -9173.2147 -9173.2147 271.44479 271.44479 92942.754 92942.754 -29.330976 -29.330976 Loop time of 18.9319 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.722 | 18.722 | 18.722 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042936 | 0.042936 | 0.042936 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 0.78 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562556 ave 562556 max 562556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562556 Ave neighs/atom = 140.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187320248014, Press = 0.589495796396891 Setting up Verlet run ... Unit style : metal Current step : 1426000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1426000 -9032.9018 -9032.9018 -9173.2147 -9173.2147 271.44479 271.44479 92942.754 92942.754 -29.330976 -29.330976 1427000 -9031.5365 -9031.5365 -9170.1684 -9170.1684 268.19278 268.19278 93015.91 93015.91 -1173.3172 -1173.3172 Loop time of 19.3326 on 1 procs for 1000 steps with 4000 atoms Performance: 4.469 ns/day, 5.370 hours/ns, 51.726 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.12 | 19.12 | 19.12 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043626 | 0.043626 | 0.043626 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1502 | 0.1502 | 0.1502 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563020 ave 563020 max 563020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563020 Ave neighs/atom = 140.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187394418448, Press = 0.594331916837749 Setting up Verlet run ... Unit style : metal Current step : 1427000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1427000 -9031.5365 -9031.5365 -9170.1684 -9170.1684 268.19278 268.19278 93015.91 93015.91 -1173.3172 -1173.3172 1428000 -9038.5444 -9038.5444 -9176.3567 -9176.3567 266.60721 266.60721 92909.859 92909.859 -1580.6814 -1580.6814 Loop time of 19.3758 on 1 procs for 1000 steps with 4000 atoms Performance: 4.459 ns/day, 5.382 hours/ns, 51.611 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.163 | 19.163 | 19.163 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043415 | 0.043415 | 0.043415 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.78 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562626 ave 562626 max 562626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562626 Ave neighs/atom = 140.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186286700004, Press = 0.601011236535493 Setting up Verlet run ... Unit style : metal Current step : 1428000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1428000 -9038.5444 -9038.5444 -9176.3567 -9176.3567 266.60721 266.60721 92909.859 92909.859 -1580.6814 -1580.6814 1429000 -9031.588 -9031.588 -9173.3904 -9173.3904 274.32637 274.32637 93034.463 93034.463 -2397.682 -2397.682 Loop time of 18.729 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.519 | 18.519 | 18.519 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043119 | 0.043119 | 0.043119 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.79 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563270 ave 563270 max 563270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563270 Ave neighs/atom = 140.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185476586213, Press = 0.595926882793902 Setting up Verlet run ... Unit style : metal Current step : 1429000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1429000 -9031.588 -9031.588 -9173.3904 -9173.3904 274.32637 274.32637 93034.463 93034.463 -2397.682 -2397.682 1430000 -9036.9336 -9036.9336 -9175.5877 -9175.5877 268.23588 268.23588 92934.989 92934.989 -1551.8104 -1551.8104 Loop time of 18.4227 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.281 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042199 | 0.042199 | 0.042199 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14686 | 0.14686 | 0.14686 | 0.0 | 0.80 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562656 ave 562656 max 562656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562656 Ave neighs/atom = 140.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184352101162, Press = 0.593454900615205 Setting up Verlet run ... Unit style : metal Current step : 1430000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1430000 -9036.9336 -9036.9336 -9175.5877 -9175.5877 268.23588 268.23588 92934.989 92934.989 -1551.8104 -1551.8104 1431000 -9033.4951 -9033.4951 -9173.0576 -9173.0576 269.99299 269.99299 93023.556 93023.556 -2325.6019 -2325.6019 Loop time of 19.2851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.853 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.072 | 19.072 | 19.072 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043547 | 0.043547 | 0.043547 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.78 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563094 ave 563094 max 563094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563094 Ave neighs/atom = 140.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184502234833, Press = 0.5971558938959 Setting up Verlet run ... Unit style : metal Current step : 1431000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1431000 -9033.4951 -9033.4951 -9173.0576 -9173.0576 269.99299 269.99299 93023.556 93023.556 -2325.6019 -2325.6019 1432000 -9030.5564 -9030.5564 -9173.8448 -9173.8448 277.20104 277.20104 92980.746 92980.746 -230.76578 -230.76578 Loop time of 18.8347 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.625 | 18.625 | 18.625 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042982 | 0.042982 | 0.042982 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14842 | 0.14842 | 0.14842 | 0.0 | 0.79 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562596 ave 562596 max 562596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562596 Ave neighs/atom = 140.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185038134152, Press = 0.602201323575066 Setting up Verlet run ... Unit style : metal Current step : 1432000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1432000 -9030.5564 -9030.5564 -9173.8448 -9173.8448 277.20104 277.20104 92980.746 92980.746 -230.76578 -230.76578 1433000 -9033.0283 -9033.0283 -9172.8709 -9172.8709 270.53492 270.53492 92914.604 92914.604 530.98422 530.98422 Loop time of 18.7936 on 1 procs for 1000 steps with 4000 atoms Performance: 4.597 ns/day, 5.220 hours/ns, 53.210 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.584 | 18.584 | 18.584 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042773 | 0.042773 | 0.042773 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 0.79 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562962 ave 562962 max 562962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562962 Ave neighs/atom = 140.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185617402885, Press = 0.606325729420571 Setting up Verlet run ... Unit style : metal Current step : 1433000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1433000 -9033.0283 -9033.0283 -9172.8709 -9172.8709 270.53492 270.53492 92914.604 92914.604 530.98422 530.98422 1434000 -9034.8964 -9034.8964 -9174.7745 -9174.7745 270.60365 270.60365 93095.455 93095.455 -3559.2016 -3559.2016 Loop time of 18.9044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.251 hours/ns, 52.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.694 | 18.694 | 18.694 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04314 | 0.04314 | 0.04314 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14853 | 0.14853 | 0.14853 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563334 ave 563334 max 563334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563334 Ave neighs/atom = 140.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184317603218, Press = 0.614748572389913 Setting up Verlet run ... Unit style : metal Current step : 1434000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1434000 -9034.8964 -9034.8964 -9174.7745 -9174.7745 270.60365 270.60365 93095.455 93095.455 -3559.2016 -3559.2016 1435000 -9033.1868 -9033.1868 -9172.908 -9172.908 270.29999 270.29999 93088.689 93088.689 32.919159 32.919159 Loop time of 18.9266 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.716 | 18.716 | 18.716 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042607 | 0.042607 | 0.042607 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14892 | 0.14892 | 0.14892 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562240 ave 562240 max 562240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562240 Ave neighs/atom = 140.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184743610764, Press = 0.624642290681258 Setting up Verlet run ... Unit style : metal Current step : 1435000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1435000 -9033.1868 -9033.1868 -9172.908 -9172.908 270.29999 270.29999 93088.689 93088.689 32.919159 32.919159 1436000 -9038.4141 -9038.4141 -9176.6477 -9176.6477 267.42221 267.42221 93039.291 93039.291 -1114.8498 -1114.8498 Loop time of 19.7341 on 1 procs for 1000 steps with 4000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.674 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.507 | 19.507 | 19.507 | 0.0 | 98.85 Neigh | 0.013248 | 0.013248 | 0.013248 | 0.0 | 0.07 Comm | 0.04366 | 0.04366 | 0.04366 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.77 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562812 ave 562812 max 562812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562812 Ave neighs/atom = 140.703 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.183812751919, Press = 0.607353155814162 Setting up Verlet run ... Unit style : metal Current step : 1436000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1436000 -9038.4141 -9038.4141 -9176.6477 -9176.6477 267.42221 267.42221 93039.291 93039.291 -1114.8498 -1114.8498 1437000 -9032.6326 -9032.6326 -9172.7659 -9172.7659 271.09739 271.09739 93018.77 93018.77 -683.31622 -683.31622 Loop time of 19.4376 on 1 procs for 1000 steps with 4000 atoms Performance: 4.445 ns/day, 5.399 hours/ns, 51.447 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.224 | 19.224 | 19.224 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043375 | 0.043375 | 0.043375 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15102 | 0.15102 | 0.15102 | 0.0 | 0.78 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562724 ave 562724 max 562724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562724 Ave neighs/atom = 140.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182328879789, Press = 0.579007250216404 Setting up Verlet run ... Unit style : metal Current step : 1437000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1437000 -9032.6326 -9032.6326 -9172.7659 -9172.7659 271.09739 271.09739 93018.77 93018.77 -683.31622 -683.31622 1438000 -9034.3556 -9034.3556 -9175.9532 -9175.9532 273.93011 273.93011 92952.007 92952.007 4917.4874 4917.4874 Loop time of 19.694 on 1 procs for 1000 steps with 4000 atoms Performance: 4.387 ns/day, 5.471 hours/ns, 50.777 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.461 | 19.461 | 19.461 | 0.0 | 98.82 Neigh | 0.018588 | 0.018588 | 0.018588 | 0.0 | 0.09 Comm | 0.044014 | 0.044014 | 0.044014 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.77 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562596 ave 562596 max 562596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562596 Ave neighs/atom = 140.649 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.182310742515, Press = 0.595212512582225 Setting up Verlet run ... Unit style : metal Current step : 1438000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1438000 -9034.3556 -9034.3556 -9175.9532 -9175.9532 273.93011 273.93011 92952.007 92952.007 4917.4874 4917.4874 1439000 -9036.4118 -9036.4118 -9174.7377 -9174.7377 267.60093 267.60093 93030.833 93030.833 -1950.6846 -1950.6846 Loop time of 19.3549 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.143 | 19.143 | 19.143 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043289 | 0.043289 | 0.043289 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.78 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563238 ave 563238 max 563238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563238 Ave neighs/atom = 140.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181839367982, Press = 0.602234220540938 Setting up Verlet run ... Unit style : metal Current step : 1439000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1439000 -9036.4118 -9036.4118 -9174.7377 -9174.7377 267.60093 267.60093 93030.833 93030.833 -1950.6846 -1950.6846 1440000 -9030.754 -9030.754 -9173.2316 -9173.2316 275.6326 275.6326 92966.262 92966.262 -783.80182 -783.80182 Loop time of 19.0199 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.577 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.809 | 18.809 | 18.809 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043131 | 0.043131 | 0.043131 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.78 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562500 ave 562500 max 562500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562500 Ave neighs/atom = 140.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181782104716, Press = 0.594939932230601 Setting up Verlet run ... Unit style : metal Current step : 1440000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1440000 -9030.754 -9030.754 -9173.2316 -9173.2316 275.6326 275.6326 92966.262 92966.262 -783.80182 -783.80182 1441000 -9035.5821 -9035.5821 -9174.9536 -9174.9536 269.62366 269.62366 93028.328 93028.328 -247.44034 -247.44034 Loop time of 19.4597 on 1 procs for 1000 steps with 4000 atoms Performance: 4.440 ns/day, 5.405 hours/ns, 51.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.247 | 19.247 | 19.247 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04364 | 0.04364 | 0.04364 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.77 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562874 ave 562874 max 562874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562874 Ave neighs/atom = 140.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181720280716, Press = 0.606383184842405 Setting up Verlet run ... Unit style : metal Current step : 1441000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1441000 -9035.5821 -9035.5821 -9174.9536 -9174.9536 269.62366 269.62366 93028.328 93028.328 -247.44034 -247.44034 1442000 -9033.6893 -9033.6893 -9176.6123 -9176.6123 276.49425 276.49425 93075 93075 -2153.3974 -2153.3974 Loop time of 18.2802 on 1 procs for 1000 steps with 4000 atoms Performance: 4.726 ns/day, 5.078 hours/ns, 54.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.073 | 18.073 | 18.073 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041944 | 0.041944 | 0.041944 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.80 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562540 ave 562540 max 562540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562540 Ave neighs/atom = 140.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181958315067, Press = 0.579533569224995 Setting up Verlet run ... Unit style : metal Current step : 1442000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1442000 -9033.6893 -9033.6893 -9176.6123 -9176.6123 276.49425 276.49425 93075 93075 -2153.3974 -2153.3974 1443000 -9030.5464 -9030.5464 -9173.4485 -9173.4485 276.45385 276.45385 93052.366 93052.366 -1638.8959 -1638.8959 Loop time of 19.2771 on 1 procs for 1000 steps with 4000 atoms Performance: 4.482 ns/day, 5.355 hours/ns, 51.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.065 | 19.065 | 19.065 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042979 | 0.042979 | 0.042979 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.78 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562376 ave 562376 max 562376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562376 Ave neighs/atom = 140.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181864531112, Press = 0.591865233490309 Setting up Verlet run ... Unit style : metal Current step : 1443000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1443000 -9030.5464 -9030.5464 -9173.4485 -9173.4485 276.45385 276.45385 93052.366 93052.366 -1638.8959 -1638.8959 1444000 -9035.9164 -9035.9164 -9176.7438 -9176.7438 272.44006 272.44006 93054.005 93054.005 -197.67632 -197.67632 Loop time of 18.7232 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.201 hours/ns, 53.410 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.513 | 18.513 | 18.513 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043809 | 0.043809 | 0.043809 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14802 | 0.14802 | 0.14802 | 0.0 | 0.79 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562308 ave 562308 max 562308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562308 Ave neighs/atom = 140.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182991773823, Press = 0.597213610733512 Setting up Verlet run ... Unit style : metal Current step : 1444000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1444000 -9035.9164 -9035.9164 -9176.7438 -9176.7438 272.44006 272.44006 93054.005 93054.005 -197.67632 -197.67632 1445000 -9030.8375 -9030.8375 -9175.8944 -9175.8944 280.62239 280.62239 93031.668 93031.668 245.25601 245.25601 Loop time of 19.7319 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.679 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.516 | 19.516 | 19.516 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043921 | 0.043921 | 0.043921 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.77 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562420 ave 562420 max 562420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562420 Ave neighs/atom = 140.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183680416908, Press = 0.602119729051331 Setting up Verlet run ... Unit style : metal Current step : 1445000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1445000 -9030.8375 -9030.8375 -9175.8944 -9175.8944 280.62239 280.62239 93031.668 93031.668 245.25601 245.25601 1446000 -9033.3077 -9033.3077 -9173.7115 -9173.7115 271.62051 271.62051 93053.18 93053.18 -1454.0078 -1454.0078 Loop time of 18.3128 on 1 procs for 1000 steps with 4000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.607 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.104 | 18.104 | 18.104 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042756 | 0.042756 | 0.042756 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14748 | 0.14748 | 0.14748 | 0.0 | 0.81 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562402 ave 562402 max 562402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562402 Ave neighs/atom = 140.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.1854048084, Press = 0.589322092702969 Setting up Verlet run ... Unit style : metal Current step : 1446000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1446000 -9033.3077 -9033.3077 -9173.7115 -9173.7115 271.62051 271.62051 93053.18 93053.18 -1454.0078 -1454.0078 1447000 -9032.3147 -9032.3147 -9176.8459 -9176.8459 279.60543 279.60543 93052.042 93052.042 -2955.6152 -2955.6152 Loop time of 17.9085 on 1 procs for 1000 steps with 4000 atoms Performance: 4.825 ns/day, 4.975 hours/ns, 55.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.702 | 17.702 | 17.702 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041998 | 0.041998 | 0.041998 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14587 | 0.14587 | 0.14587 | 0.0 | 0.81 Other | | 0.01821 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562536 ave 562536 max 562536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562536 Ave neighs/atom = 140.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18530912401, Press = 0.59653070615244 Setting up Verlet run ... Unit style : metal Current step : 1447000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1447000 -9032.3147 -9032.3147 -9176.8459 -9176.8459 279.60543 279.60543 93052.042 93052.042 -2955.6152 -2955.6152 1448000 -9033.8212 -9033.8212 -9173.5707 -9173.5707 270.35484 270.35484 93036.467 93036.467 -421.20862 -421.20862 Loop time of 18.6489 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.44 | 18.44 | 18.44 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042876 | 0.042876 | 0.042876 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14806 | 0.14806 | 0.14806 | 0.0 | 0.79 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562338 ave 562338 max 562338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562338 Ave neighs/atom = 140.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185194209229, Press = 0.601000084320778 Setting up Verlet run ... Unit style : metal Current step : 1448000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1448000 -9033.8212 -9033.8212 -9173.5707 -9173.5707 270.35484 270.35484 93036.467 93036.467 -421.20862 -421.20862 1449000 -9040.4555 -9040.4555 -9179.3508 -9179.3508 268.70224 268.70224 93011.125 93011.125 2896.043 2896.043 Loop time of 20.1165 on 1 procs for 1000 steps with 4000 atoms Performance: 4.295 ns/day, 5.588 hours/ns, 49.710 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.882 | 19.882 | 19.882 | 0.0 | 98.83 Neigh | 0.018484 | 0.018484 | 0.018484 | 0.0 | 0.09 Comm | 0.044177 | 0.044177 | 0.044177 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1532 | 0.1532 | 0.1532 | 0.0 | 0.76 Other | | 0.01899 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562316 ave 562316 max 562316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562316 Ave neighs/atom = 140.579 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.184836930843, Press = 0.611991589036752 Setting up Verlet run ... Unit style : metal Current step : 1449000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1449000 -9040.4555 -9040.4555 -9179.3508 -9179.3508 268.70224 268.70224 93011.125 93011.125 2896.043 2896.043 1450000 -9033.6226 -9033.6226 -9172.9968 -9172.9968 269.62874 269.62874 93048.297 93048.297 -1493.204 -1493.204 Loop time of 19.1155 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.310 hours/ns, 52.314 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.903 | 18.903 | 18.903 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042993 | 0.042993 | 0.042993 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.79 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562638 ave 562638 max 562638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562638 Ave neighs/atom = 140.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183884077966, Press = 0.582918775383164 Setting up Verlet run ... Unit style : metal Current step : 1450000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1450000 -9033.6226 -9033.6226 -9172.9968 -9172.9968 269.62874 269.62874 93048.297 93048.297 -1493.204 -1493.204 1451000 -9036.0305 -9036.0305 -9175.9882 -9175.9882 270.75756 270.75756 93051.039 93051.039 -114.63318 -114.63318 Loop time of 18.7881 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.219 hours/ns, 53.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.578 | 18.578 | 18.578 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042877 | 0.042877 | 0.042877 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.79 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562104 ave 562104 max 562104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562104 Ave neighs/atom = 140.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183165420937, Press = 0.581344353743288 Setting up Verlet run ... Unit style : metal Current step : 1451000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1451000 -9036.0305 -9036.0305 -9175.9882 -9175.9882 270.75756 270.75756 93051.039 93051.039 -114.63318 -114.63318 1452000 -9032.442 -9032.442 -9174.2622 -9174.2622 274.36086 274.36086 93040.684 93040.684 765.34355 765.34355 Loop time of 19.8573 on 1 procs for 1000 steps with 4000 atoms Performance: 4.351 ns/day, 5.516 hours/ns, 50.359 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.642 | 19.642 | 19.642 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044031 | 0.044031 | 0.044031 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1524 | 0.1524 | 0.1524 | 0.0 | 0.77 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562624 ave 562624 max 562624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562624 Ave neighs/atom = 140.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183318731966, Press = 0.612274977334557 Setting up Verlet run ... Unit style : metal Current step : 1452000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1452000 -9032.442 -9032.442 -9174.2622 -9174.2622 274.36086 274.36086 93040.684 93040.684 765.34355 765.34355 1453000 -9033.2868 -9033.2868 -9174.6126 -9174.6126 273.4043 273.4043 93018.487 93018.487 -777.91955 -777.91955 Loop time of 19.5555 on 1 procs for 1000 steps with 4000 atoms Performance: 4.418 ns/day, 5.432 hours/ns, 51.137 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.342 | 19.342 | 19.342 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044016 | 0.044016 | 0.044016 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.77 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562576 ave 562576 max 562576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562576 Ave neighs/atom = 140.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183767422364, Press = 0.58076873249426 Setting up Verlet run ... Unit style : metal Current step : 1453000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1453000 -9033.2868 -9033.2868 -9174.6126 -9174.6126 273.4043 273.4043 93018.487 93018.487 -777.91955 -777.91955 1454000 -9031.8901 -9031.8901 -9174.9931 -9174.9931 276.84236 276.84236 93022.435 93022.435 -957.03291 -957.03291 Loop time of 19.3152 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.773 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.103 | 19.103 | 19.103 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043201 | 0.043201 | 0.043201 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.78 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562656 ave 562656 max 562656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562656 Ave neighs/atom = 140.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18429577099, Press = 0.58836839020955 Setting up Verlet run ... Unit style : metal Current step : 1454000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1454000 -9031.8901 -9031.8901 -9174.9931 -9174.9931 276.84236 276.84236 93022.435 93022.435 -957.03291 -957.03291 1455000 -9037.2962 -9037.2962 -9178.7555 -9178.7555 273.66256 273.66256 93072.982 93072.982 -285.29006 -285.29006 Loop time of 18.1772 on 1 procs for 1000 steps with 4000 atoms Performance: 4.753 ns/day, 5.049 hours/ns, 55.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.97 | 17.97 | 17.97 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04224 | 0.04224 | 0.04224 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14643 | 0.14643 | 0.14643 | 0.0 | 0.81 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562598 ave 562598 max 562598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562598 Ave neighs/atom = 140.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184151044406, Press = 0.580640992725421 Setting up Verlet run ... Unit style : metal Current step : 1455000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1455000 -9037.2962 -9037.2962 -9178.7555 -9178.7555 273.66256 273.66256 93072.982 93072.982 -285.29006 -285.29006 1456000 -9033.6159 -9033.6159 -9173.0634 -9173.0634 269.77061 269.77061 93026.504 93026.504 115.29125 115.29125 Loop time of 18.153 on 1 procs for 1000 steps with 4000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.087 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.947 | 17.947 | 17.947 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042041 | 0.042041 | 0.042041 | 0.0 | 0.23 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.14586 | 0.14586 | 0.14586 | 0.0 | 0.80 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562310 ave 562310 max 562310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562310 Ave neighs/atom = 140.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18412024064, Press = 0.577578964505532 Setting up Verlet run ... Unit style : metal Current step : 1456000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1456000 -9033.6159 -9033.6159 -9173.0634 -9173.0634 269.77061 269.77061 93026.504 93026.504 115.29125 115.29125 1457000 -9034.4431 -9034.4431 -9176.2902 -9176.2902 274.41275 274.41275 93079.928 93079.928 -2721.1979 -2721.1979 Loop time of 19.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.443 hours/ns, 51.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.379 | 19.379 | 19.379 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043687 | 0.043687 | 0.043687 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15163 | 0.15163 | 0.15163 | 0.0 | 0.77 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562668 ave 562668 max 562668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562668 Ave neighs/atom = 140.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183158763811, Press = 0.586776540211041 Setting up Verlet run ... Unit style : metal Current step : 1457000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1457000 -9034.4431 -9034.4431 -9176.2902 -9176.2902 274.41275 274.41275 93079.928 93079.928 -2721.1979 -2721.1979 1458000 -9036.838 -9036.838 -9176.8376 -9176.8376 270.8387 270.8387 92929.629 92929.629 3395.1162 3395.1162 Loop time of 19.5955 on 1 procs for 1000 steps with 4000 atoms Performance: 4.409 ns/day, 5.443 hours/ns, 51.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.381 | 19.381 | 19.381 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043804 | 0.043804 | 0.043804 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.77 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562386 ave 562386 max 562386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562386 Ave neighs/atom = 140.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182697046774, Press = 0.593555997046297 Setting up Verlet run ... Unit style : metal Current step : 1458000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1458000 -9036.838 -9036.838 -9176.8376 -9176.8376 270.8387 270.8387 92929.629 92929.629 3395.1162 3395.1162 1459000 -9028.3449 -9028.3449 -9171.3357 -9171.3357 276.6254 276.6254 92960.954 92960.954 461.20692 461.20692 Loop time of 19.1561 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.321 hours/ns, 52.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.943 | 18.943 | 18.943 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043528 | 0.043528 | 0.043528 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15035 | 0.15035 | 0.15035 | 0.0 | 0.78 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563388 ave 563388 max 563388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563388 Ave neighs/atom = 140.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183074748237, Press = 0.5965977618061 Setting up Verlet run ... Unit style : metal Current step : 1459000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1459000 -9028.3449 -9028.3449 -9171.3357 -9171.3357 276.6254 276.6254 92960.954 92960.954 461.20692 461.20692 1460000 -9036.9529 -9036.9529 -9179.8209 -9179.8209 276.38786 276.38786 93003.43 93003.43 593.17364 593.17364 Loop time of 18.7763 on 1 procs for 1000 steps with 4000 atoms Performance: 4.602 ns/day, 5.216 hours/ns, 53.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.567 | 18.567 | 18.567 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042715 | 0.042715 | 0.042715 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14833 | 0.14833 | 0.14833 | 0.0 | 0.79 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563290 ave 563290 max 563290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563290 Ave neighs/atom = 140.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183735824408, Press = 0.58178361510869 Setting up Verlet run ... Unit style : metal Current step : 1460000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1460000 -9036.9529 -9036.9529 -9179.8209 -9179.8209 276.38786 276.38786 93003.43 93003.43 593.17364 593.17364 1461000 -9033.4061 -9033.4061 -9177.1235 -9177.1235 278.0311 278.0311 92975.95 92975.95 815.2977 815.2977 Loop time of 19.2213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.026 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.01 | 19.01 | 19.01 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043284 | 0.043284 | 0.043284 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14889 | 0.14889 | 0.14889 | 0.0 | 0.77 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563098 ave 563098 max 563098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563098 Ave neighs/atom = 140.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184682669346, Press = 0.578652481250364 Setting up Verlet run ... Unit style : metal Current step : 1461000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1461000 -9033.4061 -9033.4061 -9177.1235 -9177.1235 278.0311 278.0311 92975.95 92975.95 815.2977 815.2977 1462000 -9033.3944 -9033.3944 -9174.954 -9174.954 273.85661 273.85661 93002.106 93002.106 3428.1825 3428.1825 Loop time of 19.8095 on 1 procs for 1000 steps with 4000 atoms Performance: 4.362 ns/day, 5.503 hours/ns, 50.481 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.594 | 19.594 | 19.594 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044055 | 0.044055 | 0.044055 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15203 | 0.15203 | 0.15203 | 0.0 | 0.77 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562950 ave 562950 max 562950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562950 Ave neighs/atom = 140.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184974045924, Press = 0.599090328393388 Setting up Verlet run ... Unit style : metal Current step : 1462000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1462000 -9033.3944 -9033.3944 -9174.954 -9174.954 273.85661 273.85661 93002.106 93002.106 3428.1825 3428.1825 1463000 -9032.481 -9032.481 -9176.6608 -9176.6608 278.92565 278.92565 93100.431 93100.431 528.42147 528.42147 Loop time of 19.9023 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.528 hours/ns, 50.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.685 | 19.685 | 19.685 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044019 | 0.044019 | 0.044019 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15403 | 0.15403 | 0.15403 | 0.0 | 0.77 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562666 ave 562666 max 562666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562666 Ave neighs/atom = 140.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186225747139, Press = 0.584807415883292 Setting up Verlet run ... Unit style : metal Current step : 1463000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1463000 -9032.481 -9032.481 -9176.6608 -9176.6608 278.92565 278.92565 93100.431 93100.431 528.42147 528.42147 1464000 -9034.1664 -9034.1664 -9176.3645 -9176.3645 275.09194 275.09194 93130.138 93130.138 -2987.055 -2987.055 Loop time of 18.6534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.632 ns/day, 5.181 hours/ns, 53.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.443 | 18.443 | 18.443 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04312 | 0.04312 | 0.04312 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.14825 | 0.14825 | 0.14825 | 0.0 | 0.79 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562220 ave 562220 max 562220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562220 Ave neighs/atom = 140.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186847820366, Press = 0.578179600294405 Setting up Verlet run ... Unit style : metal Current step : 1464000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1464000 -9034.1664 -9034.1664 -9176.3645 -9176.3645 275.09194 275.09194 93130.138 93130.138 -2987.055 -2987.055 1465000 -9035.8626 -9035.8626 -9177.592 -9177.592 274.18514 274.18514 93082.253 93082.253 189.03473 189.03473 Loop time of 19.8048 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.493 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.589 | 19.589 | 19.589 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043796 | 0.043796 | 0.043796 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.77 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561768 ave 561768 max 561768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561768 Ave neighs/atom = 140.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187127053041, Press = 0.571372000219435 Setting up Verlet run ... Unit style : metal Current step : 1465000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1465000 -9035.8626 -9035.8626 -9177.592 -9177.592 274.18514 274.18514 93082.253 93082.253 189.03473 189.03473 1466000 -9035.6763 -9035.6763 -9177.836 -9177.836 275.01764 275.01764 93059.024 93059.024 -688.76634 -688.76634 Loop time of 19.1487 on 1 procs for 1000 steps with 4000 atoms Performance: 4.512 ns/day, 5.319 hours/ns, 52.223 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.936 | 18.936 | 18.936 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043163 | 0.043163 | 0.043163 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.79 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562306 ave 562306 max 562306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562306 Ave neighs/atom = 140.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187992814191, Press = 0.569374589482028 Setting up Verlet run ... Unit style : metal Current step : 1466000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1466000 -9035.6763 -9035.6763 -9177.836 -9177.836 275.01764 275.01764 93059.024 93059.024 -688.76634 -688.76634 1467000 -9036.4201 -9036.4201 -9176.5905 -9176.5905 271.16899 271.16899 93029.042 93029.042 -41.62347 -41.62347 Loop time of 19.4535 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.404 hours/ns, 51.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.24 | 19.24 | 19.24 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043495 | 0.043495 | 0.043495 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.77 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562136 ave 562136 max 562136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562136 Ave neighs/atom = 140.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188939096182, Press = 0.573729937566219 Setting up Verlet run ... Unit style : metal Current step : 1467000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1467000 -9036.4201 -9036.4201 -9176.5905 -9176.5905 271.16899 271.16899 93029.042 93029.042 -41.62347 -41.62347 1468000 -9030.7414 -9030.7414 -9177.091 -9177.091 283.12333 283.12333 92949.265 92949.265 3156.2105 3156.2105 Loop time of 19.5987 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.444 hours/ns, 51.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.385 | 19.385 | 19.385 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043685 | 0.043685 | 0.043685 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 0.77 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562538 ave 562538 max 562538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562538 Ave neighs/atom = 140.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189247306551, Press = 0.595496675495898 Setting up Verlet run ... Unit style : metal Current step : 1468000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1468000 -9030.7414 -9030.7414 -9177.091 -9177.091 283.12333 283.12333 92949.265 92949.265 3156.2105 3156.2105 1469000 -9035.5567 -9035.5567 -9177.2605 -9177.2605 274.13564 274.13564 93118.719 93118.719 -1127.5274 -1127.5274 Loop time of 18.4483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.205 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.24 | 18.24 | 18.24 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042509 | 0.042509 | 0.042509 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14726 | 0.14726 | 0.14726 | 0.0 | 0.80 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563230 ave 563230 max 563230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563230 Ave neighs/atom = 140.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189654660563, Press = 0.567439616667544 Setting up Verlet run ... Unit style : metal Current step : 1469000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1469000 -9035.5567 -9035.5567 -9177.2605 -9177.2605 274.13564 274.13564 93118.719 93118.719 -1127.5274 -1127.5274 1470000 -9035.2615 -9035.2615 -9175.6936 -9175.6936 271.6754 271.6754 93035.821 93035.821 -991.38983 -991.38983 Loop time of 19.6197 on 1 procs for 1000 steps with 4000 atoms Performance: 4.404 ns/day, 5.450 hours/ns, 50.969 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.406 | 19.406 | 19.406 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043457 | 0.043457 | 0.043457 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15133 | 0.15133 | 0.15133 | 0.0 | 0.77 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562162 ave 562162 max 562162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562162 Ave neighs/atom = 140.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190675169758, Press = 0.558114969527578 Setting up Verlet run ... Unit style : metal Current step : 1470000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1470000 -9035.2615 -9035.2615 -9175.6936 -9175.6936 271.6754 271.6754 93035.821 93035.821 -991.38983 -991.38983 1471000 -9032.5069 -9032.5069 -9173.9748 -9173.9748 273.67925 273.67925 93027.972 93027.972 904.99642 904.99642 Loop time of 19.0123 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.281 hours/ns, 52.598 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.799 | 18.799 | 18.799 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043229 | 0.043229 | 0.043229 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.79 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562708 ave 562708 max 562708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562708 Ave neighs/atom = 140.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190519878141, Press = 0.589530211994407 Setting up Verlet run ... Unit style : metal Current step : 1471000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1471000 -9032.5069 -9032.5069 -9173.9748 -9173.9748 273.67925 273.67925 93027.972 93027.972 904.99642 904.99642 1472000 -9036.5625 -9036.5625 -9177.4185 -9177.4185 272.49549 272.49549 93054.144 93054.144 406.99396 406.99396 Loop time of 19.1312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.314 hours/ns, 52.271 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.919 | 18.919 | 18.919 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043396 | 0.043396 | 0.043396 | 0.0 | 0.23 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.78 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562630 ave 562630 max 562630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562630 Ave neighs/atom = 140.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189939176458, Press = 0.580821085788605 Setting up Verlet run ... Unit style : metal Current step : 1472000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1472000 -9036.5625 -9036.5625 -9177.4185 -9177.4185 272.49549 272.49549 93054.144 93054.144 406.99396 406.99396 1473000 -9031.7716 -9031.7716 -9176.3076 -9176.3076 279.61475 279.61475 93094.002 93094.002 -3317.2939 -3317.2939 Loop time of 18.478 on 1 procs for 1000 steps with 4000 atoms Performance: 4.676 ns/day, 5.133 hours/ns, 54.118 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.269 | 18.269 | 18.269 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042662 | 0.042662 | 0.042662 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14764 | 0.14764 | 0.14764 | 0.0 | 0.80 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562512 ave 562512 max 562512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562512 Ave neighs/atom = 140.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189121274607, Press = 0.595245588061848 Setting up Verlet run ... Unit style : metal Current step : 1473000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1473000 -9031.7716 -9031.7716 -9176.3076 -9176.3076 279.61475 279.61475 93094.002 93094.002 -3317.2939 -3317.2939 1474000 -9031.705 -9031.705 -9174.5028 -9174.5028 276.25192 276.25192 93039.942 93039.942 2272.2978 2272.2978 Loop time of 19.4643 on 1 procs for 1000 steps with 4000 atoms Performance: 4.439 ns/day, 5.407 hours/ns, 51.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.251 | 19.251 | 19.251 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043335 | 0.043335 | 0.043335 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 0.78 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562272 ave 562272 max 562272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562272 Ave neighs/atom = 140.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189284334501, Press = 0.572737934110657 Setting up Verlet run ... Unit style : metal Current step : 1474000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1474000 -9031.705 -9031.705 -9174.5028 -9174.5028 276.25192 276.25192 93039.942 93039.942 2272.2978 2272.2978 1475000 -9037.3295 -9037.3295 -9177.698 -9177.698 271.5523 271.5523 93087.732 93087.732 2176.6253 2176.6253 Loop time of 19.1536 on 1 procs for 1000 steps with 4000 atoms Performance: 4.511 ns/day, 5.320 hours/ns, 52.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.942 | 18.942 | 18.942 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042991 | 0.042991 | 0.042991 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.78 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562718 ave 562718 max 562718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562718 Ave neighs/atom = 140.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189829916575, Press = 0.576719502288294 Setting up Verlet run ... Unit style : metal Current step : 1475000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1475000 -9037.3295 -9037.3295 -9177.698 -9177.698 271.5523 271.5523 93087.732 93087.732 2176.6253 2176.6253 1476000 -9033.0246 -9033.0246 -9174.85 -9174.85 274.37092 274.37092 93062.588 93062.588 -1669.0326 -1669.0326 Loop time of 18.9853 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.274 hours/ns, 52.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.775 | 18.775 | 18.775 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043193 | 0.043193 | 0.043193 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.78 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562242 ave 562242 max 562242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562242 Ave neighs/atom = 140.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189799808673, Press = 0.574619583660282 Setting up Verlet run ... Unit style : metal Current step : 1476000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1476000 -9033.0246 -9033.0246 -9174.85 -9174.85 274.37092 274.37092 93062.588 93062.588 -1669.0326 -1669.0326 1477000 -9034.7968 -9034.7968 -9176.3398 -9176.3398 273.82463 273.82463 92943.036 92943.036 2897.7842 2897.7842 Loop time of 20.0202 on 1 procs for 1000 steps with 4000 atoms Performance: 4.316 ns/day, 5.561 hours/ns, 49.950 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.804 | 19.804 | 19.804 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043975 | 0.043975 | 0.043975 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.77 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562356 ave 562356 max 562356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562356 Ave neighs/atom = 140.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188680796637, Press = 0.58945832702179 Setting up Verlet run ... Unit style : metal Current step : 1477000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1477000 -9034.7968 -9034.7968 -9176.3398 -9176.3398 273.82463 273.82463 92943.036 92943.036 2897.7842 2897.7842 1478000 -9038.3211 -9038.3211 -9178.2793 -9178.2793 270.75863 270.75863 93060.561 93060.561 -2707.7332 -2707.7332 Loop time of 19.031 on 1 procs for 1000 steps with 4000 atoms Performance: 4.540 ns/day, 5.286 hours/ns, 52.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.82 | 18.82 | 18.82 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043253 | 0.043253 | 0.043253 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.79 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563136 ave 563136 max 563136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563136 Ave neighs/atom = 140.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187930360232, Press = 0.563615326022235 Setting up Verlet run ... Unit style : metal Current step : 1478000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1478000 -9038.3211 -9038.3211 -9178.2793 -9178.2793 270.75863 270.75863 93060.561 93060.561 -2707.7332 -2707.7332 1479000 -9032.328 -9032.328 -9173.948 -9173.948 273.9734 273.9734 92975.439 92975.439 1410.5043 1410.5043 Loop time of 19.3474 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.135 | 19.135 | 19.135 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043484 | 0.043484 | 0.043484 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15037 | 0.15037 | 0.15037 | 0.0 | 0.78 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562510 ave 562510 max 562510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562510 Ave neighs/atom = 140.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187577420599, Press = 0.554939480577778 Setting up Verlet run ... Unit style : metal Current step : 1479000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1479000 -9032.328 -9032.328 -9173.948 -9173.948 273.9734 273.9734 92975.439 92975.439 1410.5043 1410.5043 1480000 -9034.6138 -9034.6138 -9175.0636 -9175.0636 271.70975 271.70975 92938.268 92938.268 832.12542 832.12542 Loop time of 19.3882 on 1 procs for 1000 steps with 4000 atoms Performance: 4.456 ns/day, 5.386 hours/ns, 51.578 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.175 | 19.175 | 19.175 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043564 | 0.043564 | 0.043564 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.78 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563060 ave 563060 max 563060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563060 Ave neighs/atom = 140.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18811325353, Press = 0.572194919017199 Setting up Verlet run ... Unit style : metal Current step : 1480000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1480000 -9034.6138 -9034.6138 -9175.0636 -9175.0636 271.70975 271.70975 92938.268 92938.268 832.12542 832.12542 1481000 -9034.8589 -9034.8589 -9176.6272 -9176.6272 274.26043 274.26043 92998.73 92998.73 2893.169 2893.169 Loop time of 19.4253 on 1 procs for 1000 steps with 4000 atoms Performance: 4.448 ns/day, 5.396 hours/ns, 51.479 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.212 | 19.212 | 19.212 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043605 | 0.043605 | 0.043605 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.78 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563340 ave 563340 max 563340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563340 Ave neighs/atom = 140.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18894966624, Press = 0.577256811700675 Setting up Verlet run ... Unit style : metal Current step : 1481000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1481000 -9034.8589 -9034.8589 -9176.6272 -9176.6272 274.26043 274.26043 92998.73 92998.73 2893.169 2893.169 1482000 -9032.9361 -9032.9361 -9174.0875 -9174.0875 273.06683 273.06683 93000.739 93000.739 -492.36728 -492.36728 Loop time of 19.2087 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043344 | 0.043344 | 0.043344 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14974 | 0.14974 | 0.14974 | 0.0 | 0.78 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562886 ave 562886 max 562886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562886 Ave neighs/atom = 140.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188914459241, Press = 0.56089499953722 Setting up Verlet run ... Unit style : metal Current step : 1482000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1482000 -9032.9361 -9032.9361 -9174.0875 -9174.0875 273.06683 273.06683 93000.739 93000.739 -492.36728 -492.36728 1483000 -9038.2415 -9038.2415 -9175.6242 -9175.6242 265.77625 265.77625 93100.767 93100.767 -2911.147 -2911.147 Loop time of 19.7421 on 1 procs for 1000 steps with 4000 atoms Performance: 4.376 ns/day, 5.484 hours/ns, 50.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.528 | 19.528 | 19.528 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043559 | 0.043559 | 0.043559 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.77 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562858 ave 562858 max 562858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562858 Ave neighs/atom = 140.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18895385288, Press = 0.569168673948144 Setting up Verlet run ... Unit style : metal Current step : 1483000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1483000 -9038.2415 -9038.2415 -9175.6242 -9175.6242 265.77625 265.77625 93100.767 93100.767 -2911.147 -2911.147 1484000 -9037.5947 -9037.5947 -9177.7643 -9177.7643 271.16772 271.16772 93053.53 93053.53 -306.98138 -306.98138 Loop time of 18.836 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.090 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.626 | 18.626 | 18.626 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042512 | 0.042512 | 0.042512 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.79 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562364 ave 562364 max 562364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562364 Ave neighs/atom = 140.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187322567728, Press = 0.574756410605227 Setting up Verlet run ... Unit style : metal Current step : 1484000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1484000 -9037.5947 -9037.5947 -9177.7643 -9177.7643 271.16772 271.16772 93053.53 93053.53 -306.98138 -306.98138 1485000 -9036.996 -9036.996 -9177.8917 -9177.8917 272.57225 272.57225 93063.495 93063.495 64.615283 64.615283 Loop time of 19.2362 on 1 procs for 1000 steps with 4000 atoms Performance: 4.492 ns/day, 5.343 hours/ns, 51.985 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.022 | 19.022 | 19.022 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043323 | 0.043323 | 0.043323 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.78 Other | | 0.02054 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562506 ave 562506 max 562506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562506 Ave neighs/atom = 140.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187544317172, Press = 0.567443525553743 Setting up Verlet run ... Unit style : metal Current step : 1485000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1485000 -9036.996 -9036.996 -9177.8917 -9177.8917 272.57225 272.57225 93063.495 93063.495 64.615283 64.615283 1486000 -9028.6125 -9028.6125 -9172.9873 -9172.9873 279.30295 279.30295 93091.916 93091.916 -1517.0266 -1517.0266 Loop time of 19.3206 on 1 procs for 1000 steps with 4000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.758 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.107 | 19.107 | 19.107 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043406 | 0.043406 | 0.043406 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.78 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562436 ave 562436 max 562436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562436 Ave neighs/atom = 140.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188268282714, Press = 0.561918998311915 Setting up Verlet run ... Unit style : metal Current step : 1486000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1486000 -9028.6125 -9028.6125 -9172.9873 -9172.9873 279.30295 279.30295 93091.916 93091.916 -1517.0266 -1517.0266 1487000 -9037.3439 -9037.3439 -9178.9744 -9178.9744 273.99384 273.99384 93040.113 93040.113 -2147.55 -2147.55 Loop time of 19.2454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.033 | 19.033 | 19.033 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043115 | 0.043115 | 0.043115 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.78 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562318 ave 562318 max 562318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562318 Ave neighs/atom = 140.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188697268071, Press = 0.552507034450761 Setting up Verlet run ... Unit style : metal Current step : 1487000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1487000 -9037.3439 -9037.3439 -9178.9744 -9178.9744 273.99384 273.99384 93040.113 93040.113 -2147.55 -2147.55 1488000 -9033.6045 -9033.6045 -9174.7349 -9174.7349 273.02623 273.02623 93045.762 93045.762 -1688.9829 -1688.9829 Loop time of 18.405 on 1 procs for 1000 steps with 4000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.333 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.198 | 18.198 | 18.198 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042369 | 0.042369 | 0.042369 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14662 | 0.14662 | 0.14662 | 0.0 | 0.80 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562586 ave 562586 max 562586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562586 Ave neighs/atom = 140.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189597652075, Press = 0.551049232972562 Setting up Verlet run ... Unit style : metal Current step : 1488000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1488000 -9033.6045 -9033.6045 -9174.7349 -9174.7349 273.02623 273.02623 93045.762 93045.762 -1688.9829 -1688.9829 1489000 -9036.513 -9036.513 -9175.9149 -9175.9149 269.68237 269.68237 93010.268 93010.268 -732.02042 -732.02042 Loop time of 19.6027 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.445 hours/ns, 51.013 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.387 | 19.387 | 19.387 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043549 | 0.043549 | 0.043549 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.78 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562674 ave 562674 max 562674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562674 Ave neighs/atom = 140.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190821314974, Press = 0.566150894428956 Setting up Verlet run ... Unit style : metal Current step : 1489000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1489000 -9036.513 -9036.513 -9175.9149 -9175.9149 269.68237 269.68237 93010.268 93010.268 -732.02042 -732.02042 1490000 -9033.6465 -9033.6465 -9174.5005 -9174.5005 272.49161 272.49161 93041.096 93041.096 1092.2282 1092.2282 Loop time of 18.3731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.703 ns/day, 5.104 hours/ns, 54.427 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.166 | 18.166 | 18.166 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042196 | 0.042196 | 0.042196 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14656 | 0.14656 | 0.14656 | 0.0 | 0.80 Other | | 0.01822 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562748 ave 562748 max 562748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562748 Ave neighs/atom = 140.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191136211993, Press = 0.561526015520785 Setting up Verlet run ... Unit style : metal Current step : 1490000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1490000 -9033.6465 -9033.6465 -9174.5005 -9174.5005 272.49161 272.49161 93041.096 93041.096 1092.2282 1092.2282 1491000 -9033.8534 -9033.8534 -9175.2417 -9175.2417 273.52519 273.52519 92965.273 92965.273 -668.92009 -668.92009 Loop time of 19.7389 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.661 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.524 | 19.524 | 19.524 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043955 | 0.043955 | 0.043955 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.77 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562430 ave 562430 max 562430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562430 Ave neighs/atom = 140.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190157094447, Press = 0.585141602553971 Setting up Verlet run ... Unit style : metal Current step : 1491000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1491000 -9033.8534 -9033.8534 -9175.2417 -9175.2417 273.52519 273.52519 92965.273 92965.273 -668.92009 -668.92009 1492000 -9041.1785 -9041.1785 -9179.6192 -9179.6192 267.82296 267.82296 93073.336 93073.336 1075.7518 1075.7518 Loop time of 19.0391 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.827 | 18.827 | 18.827 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043399 | 0.043399 | 0.043399 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.79 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562966 ave 562966 max 562966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562966 Ave neighs/atom = 140.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189344602676, Press = 0.585588337710014 Setting up Verlet run ... Unit style : metal Current step : 1492000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1492000 -9041.1785 -9041.1785 -9179.6192 -9179.6192 267.82296 267.82296 93073.336 93073.336 1075.7518 1075.7518 1493000 -9036.8651 -9036.8651 -9177.6508 -9177.6508 272.35948 272.35948 92992.061 92992.061 3840.7025 3840.7025 Loop time of 18.4806 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.133 hours/ns, 54.111 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.272 | 18.272 | 18.272 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042505 | 0.042505 | 0.042505 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14766 | 0.14766 | 0.14766 | 0.0 | 0.80 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562334 ave 562334 max 562334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562334 Ave neighs/atom = 140.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188523364887, Press = 0.576239741145853 Setting up Verlet run ... Unit style : metal Current step : 1493000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1493000 -9036.8651 -9036.8651 -9177.6508 -9177.6508 272.35948 272.35948 92992.061 92992.061 3840.7025 3840.7025 1494000 -9035.8573 -9035.8573 -9177.3646 -9177.3646 273.75552 273.75552 93024.402 93024.402 1687.1 1687.1 Loop time of 19.633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.401 ns/day, 5.454 hours/ns, 50.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.418 | 19.418 | 19.418 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043832 | 0.043832 | 0.043832 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15207 | 0.15207 | 0.15207 | 0.0 | 0.77 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562872 ave 562872 max 562872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562872 Ave neighs/atom = 140.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188757681256, Press = 0.562491531082183 Setting up Verlet run ... Unit style : metal Current step : 1494000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1494000 -9035.8573 -9035.8573 -9177.3646 -9177.3646 273.75552 273.75552 93024.402 93024.402 1687.1 1687.1 1495000 -9033.7271 -9033.7271 -9172.7963 -9172.7963 269.03886 269.03886 93063.598 93063.598 -453.35202 -453.35202 Loop time of 19.5261 on 1 procs for 1000 steps with 4000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.312 | 19.312 | 19.312 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043705 | 0.043705 | 0.043705 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.77 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562850 ave 562850 max 562850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562850 Ave neighs/atom = 140.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188558783082, Press = 0.571952718392009 Setting up Verlet run ... Unit style : metal Current step : 1495000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1495000 -9033.7271 -9033.7271 -9172.7963 -9172.7963 269.03886 269.03886 93063.598 93063.598 -453.35202 -453.35202 1496000 -9031.2101 -9031.2101 -9174.7448 -9174.7448 277.67756 277.67756 93010.033 93010.033 59.983945 59.983945 Loop time of 18.4382 on 1 procs for 1000 steps with 4000 atoms Performance: 4.686 ns/day, 5.122 hours/ns, 54.235 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.23 | 18.23 | 18.23 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042579 | 0.042579 | 0.042579 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14735 | 0.14735 | 0.14735 | 0.0 | 0.80 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562360 ave 562360 max 562360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562360 Ave neighs/atom = 140.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190038781712, Press = 0.587526316773211 Setting up Verlet run ... Unit style : metal Current step : 1496000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1496000 -9031.2101 -9031.2101 -9174.7448 -9174.7448 277.67756 277.67756 93010.033 93010.033 59.983945 59.983945 1497000 -9036.7322 -9036.7322 -9175.7912 -9175.7912 269.01895 269.01895 93010.845 93010.845 446.32764 446.32764 Loop time of 19.1937 on 1 procs for 1000 steps with 4000 atoms Performance: 4.501 ns/day, 5.332 hours/ns, 52.100 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.981 | 18.981 | 18.981 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043199 | 0.043199 | 0.043199 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1502 | 0.1502 | 0.1502 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563100 ave 563100 max 563100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563100 Ave neighs/atom = 140.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190458922592, Press = 0.586749499348159 Setting up Verlet run ... Unit style : metal Current step : 1497000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1497000 -9036.7322 -9036.7322 -9175.7912 -9175.7912 269.01895 269.01895 93010.845 93010.845 446.32764 446.32764 1498000 -9036.726 -9036.726 -9177.2019 -9177.2019 271.76025 271.76025 93010.467 93010.467 -227.41178 -227.41178 Loop time of 19.1061 on 1 procs for 1000 steps with 4000 atoms Performance: 4.522 ns/day, 5.307 hours/ns, 52.339 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.894 | 18.894 | 18.894 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043019 | 0.043019 | 0.043019 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.79 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562644 ave 562644 max 562644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562644 Ave neighs/atom = 140.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190588261985, Press = 0.574005224616619 Setting up Verlet run ... Unit style : metal Current step : 1498000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1498000 -9036.726 -9036.726 -9177.2019 -9177.2019 271.76025 271.76025 93010.467 93010.467 -227.41178 -227.41178 1499000 -9034.9313 -9034.9313 -9176.5066 -9176.5066 273.88698 273.88698 93020.746 93020.746 1069.4662 1069.4662 Loop time of 18.4217 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.284 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.213 | 18.213 | 18.213 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042371 | 0.042371 | 0.042371 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14769 | 0.14769 | 0.14769 | 0.0 | 0.80 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562708 ave 562708 max 562708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562708 Ave neighs/atom = 140.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189288442771, Press = 0.581297377274045 Setting up Verlet run ... Unit style : metal Current step : 1499000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1499000 -9034.9313 -9034.9313 -9176.5066 -9176.5066 273.88698 273.88698 93020.746 93020.746 1069.4662 1069.4662 1500000 -9036.0448 -9036.0448 -9177.0418 -9177.0418 272.7683 272.7683 93040.083 93040.083 1601.5749 1601.5749 Loop time of 19.2457 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.033 | 19.033 | 19.033 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043246 | 0.043246 | 0.043246 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.78 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562552 ave 562552 max 562552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562552 Ave neighs/atom = 140.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189272515781, Press = 0.56820599564109 Setting up Verlet run ... Unit style : metal Current step : 1500000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1500000 -9036.0448 -9036.0448 -9177.0418 -9177.0418 272.7683 272.7683 93040.083 93040.083 1601.5749 1601.5749 1501000 -9031.3005 -9031.3005 -9175.1999 -9175.1999 278.38316 278.38316 93033.494 93033.494 -910.07067 -910.07067 Loop time of 19.2074 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.335 hours/ns, 52.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.996 | 18.996 | 18.996 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04298 | 0.04298 | 0.04298 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.78 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562630 ave 562630 max 562630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562630 Ave neighs/atom = 140.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189351352064, Press = 0.577775251522536 Setting up Verlet run ... Unit style : metal Current step : 1501000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1501000 -9031.3005 -9031.3005 -9175.1999 -9175.1999 278.38316 278.38316 93033.494 93033.494 -910.07067 -910.07067 1502000 -9037.4782 -9037.4782 -9179.6928 -9179.6928 275.12382 275.12382 93082.537 93082.537 46.666687 46.666687 Loop time of 19.267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.484 ns/day, 5.352 hours/ns, 51.902 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.055 | 19.055 | 19.055 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043355 | 0.043355 | 0.043355 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.78 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562446 ave 562446 max 562446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562446 Ave neighs/atom = 140.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189779413941, Press = 0.574005596816766 Setting up Verlet run ... Unit style : metal Current step : 1502000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1502000 -9037.4782 -9037.4782 -9179.6928 -9179.6928 275.12382 275.12382 93082.537 93082.537 46.666687 46.666687 1503000 -9034.5369 -9034.5369 -9176.6881 -9176.6881 275.00121 275.00121 93013.584 93013.584 -2270.4181 -2270.4181 Loop time of 19.1232 on 1 procs for 1000 steps with 4000 atoms Performance: 4.518 ns/day, 5.312 hours/ns, 52.292 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.911 | 18.911 | 18.911 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043267 | 0.043267 | 0.043267 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.79 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562294 ave 562294 max 562294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562294 Ave neighs/atom = 140.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189861069129, Press = 0.552324905286825 Setting up Verlet run ... Unit style : metal Current step : 1503000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1503000 -9034.5369 -9034.5369 -9176.6881 -9176.6881 275.00121 275.00121 93013.584 93013.584 -2270.4181 -2270.4181 1504000 -9034.5764 -9034.5764 -9174.9774 -9174.9774 271.61524 271.61524 93015.408 93015.408 -142.9403 -142.9403 Loop time of 20.0952 on 1 procs for 1000 steps with 4000 atoms Performance: 4.300 ns/day, 5.582 hours/ns, 49.763 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.877 | 19.877 | 19.877 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044504 | 0.044504 | 0.044504 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.77 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562742 ave 562742 max 562742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562742 Ave neighs/atom = 140.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189739577126, Press = 0.57067557586694 Setting up Verlet run ... Unit style : metal Current step : 1504000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1504000 -9034.5764 -9034.5764 -9174.9774 -9174.9774 271.61524 271.61524 93015.408 93015.408 -142.9403 -142.9403 1505000 -9034.1984 -9034.1984 -9177.0221 -9177.0221 276.30212 276.30212 93045.935 93045.935 -1849.1545 -1849.1545 Loop time of 18.9934 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.650 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.782 | 18.782 | 18.782 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043459 | 0.043459 | 0.043459 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.79 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562638 ave 562638 max 562638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562638 Ave neighs/atom = 140.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190698743082, Press = 0.56819953742984 Setting up Verlet run ... Unit style : metal Current step : 1505000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1505000 -9034.1984 -9034.1984 -9177.0221 -9177.0221 276.30212 276.30212 93045.935 93045.935 -1849.1545 -1849.1545 1506000 -9029.0948 -9029.0948 -9172.3377 -9172.3377 277.11318 277.11318 93002.351 93002.351 1302.0472 1302.0472 Loop time of 19.0443 on 1 procs for 1000 steps with 4000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.509 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.833 | 18.833 | 18.833 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042931 | 0.042931 | 0.042931 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.79 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562664 ave 562664 max 562664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562664 Ave neighs/atom = 140.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191130077818, Press = 0.550255957577199 Setting up Verlet run ... Unit style : metal Current step : 1506000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1506000 -9029.0948 -9029.0948 -9172.3377 -9172.3377 277.11318 277.11318 93002.351 93002.351 1302.0472 1302.0472 1507000 -9032.0186 -9032.0186 -9175.3576 -9175.3576 277.29902 277.29902 93030.387 93030.387 -1449.3054 -1449.3054 Loop time of 18.2198 on 1 procs for 1000 steps with 4000 atoms Performance: 4.742 ns/day, 5.061 hours/ns, 54.885 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.013 | 18.013 | 18.013 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04214 | 0.04214 | 0.04214 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14628 | 0.14628 | 0.14628 | 0.0 | 0.80 Other | | 0.01817 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562574 ave 562574 max 562574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562574 Ave neighs/atom = 140.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191730764987, Press = 0.559031477170104 Setting up Verlet run ... Unit style : metal Current step : 1507000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1507000 -9032.0186 -9032.0186 -9175.3576 -9175.3576 277.29902 277.29902 93030.387 93030.387 -1449.3054 -1449.3054 1508000 -9037.3908 -9037.3908 -9176.3915 -9176.3915 268.90628 268.90628 93013.571 93013.571 -2594.2317 -2594.2317 Loop time of 19.7061 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.474 hours/ns, 50.746 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.491 | 19.491 | 19.491 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043938 | 0.043938 | 0.043938 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.77 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562594 ave 562594 max 562594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562594 Ave neighs/atom = 140.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191714383651, Press = 0.547362836050395 Setting up Verlet run ... Unit style : metal Current step : 1508000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1508000 -9037.3908 -9037.3908 -9176.3915 -9176.3915 268.90628 268.90628 93013.571 93013.571 -2594.2317 -2594.2317 1509000 -9030.4742 -9030.4742 -9174.2898 -9174.2898 278.22086 278.22086 93020.09 93020.09 2838.5945 2838.5945 Loop time of 19.405 on 1 procs for 1000 steps with 4000 atoms Performance: 4.452 ns/day, 5.390 hours/ns, 51.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.192 | 19.192 | 19.192 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043305 | 0.043305 | 0.043305 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.78 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562926 ave 562926 max 562926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562926 Ave neighs/atom = 140.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192626009585, Press = 0.565561073861257 Setting up Verlet run ... Unit style : metal Current step : 1509000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1509000 -9030.4742 -9030.4742 -9174.2898 -9174.2898 278.22086 278.22086 93020.09 93020.09 2838.5945 2838.5945 1510000 -9037.6228 -9037.6228 -9175.0865 -9175.0865 265.93299 265.93299 93088.906 93088.906 -1121.8867 -1121.8867 Loop time of 18.4381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.686 ns/day, 5.122 hours/ns, 54.235 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.229 | 18.229 | 18.229 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04258 | 0.04258 | 0.04258 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14741 | 0.14741 | 0.14741 | 0.0 | 0.80 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562530 ave 562530 max 562530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562530 Ave neighs/atom = 140.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193377313015, Press = 0.560772774236035 Setting up Verlet run ... Unit style : metal Current step : 1510000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1510000 -9037.6228 -9037.6228 -9175.0865 -9175.0865 265.93299 265.93299 93088.906 93088.906 -1121.8867 -1121.8867 1511000 -9030.9494 -9030.9494 -9174.5138 -9174.5138 277.73514 277.73514 92991.603 92991.603 -545.74215 -545.74215 Loop time of 19.2301 on 1 procs for 1000 steps with 4000 atoms Performance: 4.493 ns/day, 5.342 hours/ns, 52.002 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.018 | 19.018 | 19.018 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043133 | 0.043133 | 0.043133 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.78 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562214 ave 562214 max 562214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562214 Ave neighs/atom = 140.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193407882266, Press = 0.560727895032168 Setting up Verlet run ... Unit style : metal Current step : 1511000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1511000 -9030.9494 -9030.9494 -9174.5138 -9174.5138 277.73514 277.73514 92991.603 92991.603 -545.74215 -545.74215 1512000 -9035.7111 -9035.7111 -9177.5388 -9177.5388 274.37521 274.37521 92964.21 92964.21 3172.1503 3172.1503 Loop time of 18.9934 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.781 | 18.781 | 18.781 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043047 | 0.043047 | 0.043047 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.79 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562796 ave 562796 max 562796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562796 Ave neighs/atom = 140.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194703057319, Press = 0.557379161282517 Setting up Verlet run ... Unit style : metal Current step : 1512000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1512000 -9035.7111 -9035.7111 -9177.5388 -9177.5388 274.37521 274.37521 92964.21 92964.21 3172.1503 3172.1503 1513000 -9029.9351 -9029.9351 -9171.6121 -9171.6121 274.08367 274.08367 92988.536 92988.536 -1130.772 -1130.772 Loop time of 19.6817 on 1 procs for 1000 steps with 4000 atoms Performance: 4.390 ns/day, 5.467 hours/ns, 50.809 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.466 | 19.466 | 19.466 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043931 | 0.043931 | 0.043931 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.78 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562972 ave 562972 max 562972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562972 Ave neighs/atom = 140.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195248800733, Press = 0.569224446820824 Setting up Verlet run ... Unit style : metal Current step : 1513000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1513000 -9029.9351 -9029.9351 -9171.6121 -9171.6121 274.08367 274.08367 92988.536 92988.536 -1130.772 -1130.772 1514000 -9033.6671 -9033.6671 -9174.5017 -9174.5017 272.454 272.454 93020.88 93020.88 360.05674 360.05674 Loop time of 20.1461 on 1 procs for 1000 steps with 4000 atoms Performance: 4.289 ns/day, 5.596 hours/ns, 49.638 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.929 | 19.929 | 19.929 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044091 | 0.044091 | 0.044091 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.76 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563094 ave 563094 max 563094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563094 Ave neighs/atom = 140.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195112326958, Press = 0.556713080797274 Setting up Verlet run ... Unit style : metal Current step : 1514000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1514000 -9033.6671 -9033.6671 -9174.5017 -9174.5017 272.454 272.454 93020.88 93020.88 360.05674 360.05674 1515000 -9032.0405 -9032.0405 -9174.436 -9174.436 275.47365 275.47365 93011.271 93011.271 -569.89111 -569.89111 Loop time of 19.271 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.353 hours/ns, 51.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.059 | 19.059 | 19.059 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043188 | 0.043188 | 0.043188 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.78 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562442 ave 562442 max 562442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562442 Ave neighs/atom = 140.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195554580853, Press = 0.554878182678995 Setting up Verlet run ... Unit style : metal Current step : 1515000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1515000 -9032.0405 -9032.0405 -9174.436 -9174.436 275.47365 275.47365 93011.271 93011.271 -569.89111 -569.89111 1516000 -9041.4898 -9041.4898 -9178.986 -9178.986 265.99561 265.99561 93014.273 93014.273 471.68091 471.68091 Loop time of 19.3133 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.365 hours/ns, 51.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.1 | 19.1 | 19.1 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043548 | 0.043548 | 0.043548 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.78 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562846 ave 562846 max 562846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562846 Ave neighs/atom = 140.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194923138829, Press = 0.550263926800117 Setting up Verlet run ... Unit style : metal Current step : 1516000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1516000 -9041.4898 -9041.4898 -9178.986 -9178.986 265.99561 265.99561 93014.273 93014.273 471.68091 471.68091 1517000 -9033.8179 -9033.8179 -9175.1866 -9175.1866 273.48729 273.48729 93000.232 93000.232 2771.3471 2771.3471 Loop time of 18.9603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.557 ns/day, 5.267 hours/ns, 52.742 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.75 | 18.75 | 18.75 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042823 | 0.042823 | 0.042823 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.79 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562702 ave 562702 max 562702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562702 Ave neighs/atom = 140.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193998245923, Press = 0.571833403965853 Setting up Verlet run ... Unit style : metal Current step : 1517000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1517000 -9033.8179 -9033.8179 -9175.1866 -9175.1866 273.48729 273.48729 93000.232 93000.232 2771.3471 2771.3471 1518000 -9036.135 -9036.135 -9176.5294 -9176.5294 271.60238 271.60238 93062.936 93062.936 2067.4343 2067.4343 Loop time of 19.2083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043221 | 0.043221 | 0.043221 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.78 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562488 ave 562488 max 562488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562488 Ave neighs/atom = 140.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193462832715, Press = 0.55481157489104 Setting up Verlet run ... Unit style : metal Current step : 1518000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1518000 -9036.135 -9036.135 -9176.5294 -9176.5294 271.60238 271.60238 93062.936 93062.936 2067.4343 2067.4343 1519000 -9036.5602 -9036.5602 -9177.6078 -9177.6078 272.86621 272.86621 93054.389 93054.389 1211.1487 1211.1487 Loop time of 19.2686 on 1 procs for 1000 steps with 4000 atoms Performance: 4.484 ns/day, 5.352 hours/ns, 51.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.055 | 19.055 | 19.055 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04355 | 0.04355 | 0.04355 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.78 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562156 ave 562156 max 562156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562156 Ave neighs/atom = 140.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193048620897, Press = 0.558617696653563 Setting up Verlet run ... Unit style : metal Current step : 1519000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1519000 -9036.5602 -9036.5602 -9177.6078 -9177.6078 272.86621 272.86621 93054.389 93054.389 1211.1487 1211.1487 1520000 -9030.8016 -9030.8016 -9175.982 -9175.982 280.86142 280.86142 93023.971 93023.971 1587.9233 1587.9233 Loop time of 19.0825 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.301 hours/ns, 52.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.87 | 18.87 | 18.87 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043333 | 0.043333 | 0.043333 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.79 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562348 ave 562348 max 562348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562348 Ave neighs/atom = 140.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192587923582, Press = 0.562062368228816 Setting up Verlet run ... Unit style : metal Current step : 1520000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1520000 -9030.8016 -9030.8016 -9175.982 -9175.982 280.86142 280.86142 93023.971 93023.971 1587.9233 1587.9233 1521000 -9033.4213 -9033.4213 -9174.4105 -9174.4105 272.75308 272.75308 93006.309 93006.309 -31.119942 -31.119942 Loop time of 19.1189 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.905 | 18.905 | 18.905 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043285 | 0.043285 | 0.043285 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.79 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562626 ave 562626 max 562626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562626 Ave neighs/atom = 140.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192333850643, Press = 0.554988728132993 Setting up Verlet run ... Unit style : metal Current step : 1521000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1521000 -9033.4213 -9033.4213 -9174.4105 -9174.4105 272.75308 272.75308 93006.309 93006.309 -31.119942 -31.119942 1522000 -9033.3148 -9033.3148 -9175.1511 -9175.1511 274.39185 274.39185 92954.786 92954.786 3233.8934 3233.8934 Loop time of 19.5184 on 1 procs for 1000 steps with 4000 atoms Performance: 4.427 ns/day, 5.422 hours/ns, 51.234 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.304 | 19.304 | 19.304 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043984 | 0.043984 | 0.043984 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.77 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562800 ave 562800 max 562800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562800 Ave neighs/atom = 140.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192274625585, Press = 0.559977500071135 Setting up Verlet run ... Unit style : metal Current step : 1522000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1522000 -9033.3148 -9033.3148 -9175.1511 -9175.1511 274.39185 274.39185 92954.786 92954.786 3233.8934 3233.8934 1523000 -9033.4183 -9033.4183 -9175.9102 -9175.9102 275.66035 275.66035 93042.834 93042.834 1576.5395 1576.5395 Loop time of 18.6994 on 1 procs for 1000 steps with 4000 atoms Performance: 4.620 ns/day, 5.194 hours/ns, 53.478 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.49 | 18.49 | 18.49 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0427 | 0.0427 | 0.0427 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.79 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563132 ave 563132 max 563132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563132 Ave neighs/atom = 140.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193297271464, Press = 0.565504326071547 Setting up Verlet run ... Unit style : metal Current step : 1523000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1523000 -9033.4183 -9033.4183 -9175.9102 -9175.9102 275.66035 275.66035 93042.834 93042.834 1576.5395 1576.5395 1524000 -9037.117 -9037.117 -9176.013 -9176.013 268.70373 268.70373 92984.625 92984.625 2363.8557 2363.8557 Loop time of 19.0455 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.290 hours/ns, 52.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.835 | 18.835 | 18.835 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042921 | 0.042921 | 0.042921 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.78 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562518 ave 562518 max 562518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562518 Ave neighs/atom = 140.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193336244114, Press = 0.557307403904258 Setting up Verlet run ... Unit style : metal Current step : 1524000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1524000 -9037.117 -9037.117 -9176.013 -9176.013 268.70373 268.70373 92984.625 92984.625 2363.8557 2363.8557 1525000 -9039.3728 -9039.3728 -9176.6877 -9176.6877 265.64496 265.64496 93026.817 93026.817 93.925091 93.925091 Loop time of 18.9953 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.276 hours/ns, 52.645 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.784 | 18.784 | 18.784 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042955 | 0.042955 | 0.042955 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.79 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562702 ave 562702 max 562702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562702 Ave neighs/atom = 140.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19318172158, Press = 0.560349784519772 Setting up Verlet run ... Unit style : metal Current step : 1525000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1525000 -9039.3728 -9039.3728 -9176.6877 -9176.6877 265.64496 265.64496 93026.817 93026.817 93.925091 93.925091 1526000 -9033.3488 -9033.3488 -9175.3633 -9175.3633 274.73665 274.73665 92942.442 92942.442 2982.8117 2982.8117 Loop time of 18.3421 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.095 hours/ns, 54.519 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.134 | 18.134 | 18.134 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042014 | 0.042014 | 0.042014 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1473 | 0.1473 | 0.1473 | 0.0 | 0.80 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562712 ave 562712 max 562712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562712 Ave neighs/atom = 140.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192039973739, Press = 0.576962587075945 Setting up Verlet run ... Unit style : metal Current step : 1526000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1526000 -9033.3488 -9033.3488 -9175.3633 -9175.3633 274.73665 274.73665 92942.442 92942.442 2982.8117 2982.8117 1527000 -9040.8739 -9040.8739 -9179.2631 -9179.2631 267.72333 267.72333 93139.05 93139.05 -2015.2492 -2015.2492 Loop time of 19.7564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.373 ns/day, 5.488 hours/ns, 50.617 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.541 | 19.541 | 19.541 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043983 | 0.043983 | 0.043983 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.77 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563090 ave 563090 max 563090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563090 Ave neighs/atom = 140.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191339165528, Press = 0.552728848567477 Setting up Verlet run ... Unit style : metal Current step : 1527000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1527000 -9040.8739 -9040.8739 -9179.2631 -9179.2631 267.72333 267.72333 93139.05 93139.05 -2015.2492 -2015.2492 1528000 -9033.4848 -9033.4848 -9173.6777 -9173.6777 271.21262 271.21262 93059.177 93059.177 494.65182 494.65182 Loop time of 18.9384 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.803 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.729 | 18.729 | 18.729 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042978 | 0.042978 | 0.042978 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14821 | 0.14821 | 0.14821 | 0.0 | 0.78 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561928 ave 561928 max 561928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561928 Ave neighs/atom = 140.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190565679914, Press = 0.568156031916256 Setting up Verlet run ... Unit style : metal Current step : 1528000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1528000 -9033.4848 -9033.4848 -9173.6777 -9173.6777 271.21262 271.21262 93059.177 93059.177 494.65182 494.65182 1529000 -9037.7485 -9037.7485 -9176.1753 -9176.1753 267.79605 267.79605 93034.39 93034.39 1489.5628 1489.5628 Loop time of 18.7859 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.577 | 18.577 | 18.577 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042766 | 0.042766 | 0.042766 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14788 | 0.14788 | 0.14788 | 0.0 | 0.79 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562454 ave 562454 max 562454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562454 Ave neighs/atom = 140.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189631918482, Press = 0.545865506460248 Setting up Verlet run ... Unit style : metal Current step : 1529000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1529000 -9037.7485 -9037.7485 -9176.1753 -9176.1753 267.79605 267.79605 93034.39 93034.39 1489.5628 1489.5628 1530000 -9035.5521 -9035.5521 -9174.4227 -9174.4227 268.65463 268.65463 93073.532 93073.532 -406.16612 -406.16612 Loop time of 18.8772 on 1 procs for 1000 steps with 4000 atoms Performance: 4.577 ns/day, 5.244 hours/ns, 52.974 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.667 | 18.667 | 18.667 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042711 | 0.042711 | 0.042711 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.79 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562630 ave 562630 max 562630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562630 Ave neighs/atom = 140.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189172691695, Press = 0.544897840389421 Setting up Verlet run ... Unit style : metal Current step : 1530000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1530000 -9035.5521 -9035.5521 -9174.4227 -9174.4227 268.65463 268.65463 93073.532 93073.532 -406.16612 -406.16612 1531000 -9032.8789 -9032.8789 -9177.1349 -9177.1349 279.07318 279.07318 92985.66 92985.66 429.87979 429.87979 Loop time of 19.8246 on 1 procs for 1000 steps with 4000 atoms Performance: 4.358 ns/day, 5.507 hours/ns, 50.443 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.61 | 19.61 | 19.61 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043833 | 0.043833 | 0.043833 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15162 | 0.15162 | 0.15162 | 0.0 | 0.76 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562330 ave 562330 max 562330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562330 Ave neighs/atom = 140.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188429876243, Press = 0.552346867506928 Setting up Verlet run ... Unit style : metal Current step : 1531000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1531000 -9032.8789 -9032.8789 -9177.1349 -9177.1349 279.07318 279.07318 92985.66 92985.66 429.87979 429.87979 1532000 -9032.7895 -9032.7895 -9175.3551 -9175.3551 275.8029 275.8029 92957.591 92957.591 2055.233 2055.233 Loop time of 18.9067 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.252 hours/ns, 52.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.696 | 18.696 | 18.696 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043003 | 0.043003 | 0.043003 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14867 | 0.14867 | 0.14867 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562924 ave 562924 max 562924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562924 Ave neighs/atom = 140.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187978683202, Press = 0.553939012408803 Setting up Verlet run ... Unit style : metal Current step : 1532000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1532000 -9032.7895 -9032.7895 -9175.3551 -9175.3551 275.8029 275.8029 92957.591 92957.591 2055.233 2055.233 1533000 -9035.746 -9035.746 -9178.0121 -9178.0121 275.22336 275.22336 93055.655 93055.655 -443.23332 -443.23332 Loop time of 19.5192 on 1 procs for 1000 steps with 4000 atoms Performance: 4.426 ns/day, 5.422 hours/ns, 51.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.304 | 19.304 | 19.304 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044509 | 0.044509 | 0.044509 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.77 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563358 ave 563358 max 563358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563358 Ave neighs/atom = 140.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188108407106, Press = 0.548174039253148 Setting up Verlet run ... Unit style : metal Current step : 1533000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1533000 -9035.746 -9035.746 -9178.0121 -9178.0121 275.22336 275.22336 93055.655 93055.655 -443.23332 -443.23332 1534000 -9028.0036 -9028.0036 -9171.9345 -9171.9345 278.44417 278.44417 93037.385 93037.385 1140.7488 1140.7488 Loop time of 18.3747 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.423 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.167 | 18.167 | 18.167 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042547 | 0.042547 | 0.042547 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14703 | 0.14703 | 0.14703 | 0.0 | 0.80 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562548 ave 562548 max 562548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562548 Ave neighs/atom = 140.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188739462081, Press = 0.57483572785525 Setting up Verlet run ... Unit style : metal Current step : 1534000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1534000 -9028.0036 -9028.0036 -9171.9345 -9171.9345 278.44417 278.44417 93037.385 93037.385 1140.7488 1140.7488 1535000 -9034.8723 -9034.8723 -9178.7815 -9178.7815 278.40212 278.40212 93005.66 93005.66 54.407469 54.407469 Loop time of 18.4714 on 1 procs for 1000 steps with 4000 atoms Performance: 4.678 ns/day, 5.131 hours/ns, 54.138 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.263 | 18.263 | 18.263 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042395 | 0.042395 | 0.042395 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14736 | 0.14736 | 0.14736 | 0.0 | 0.80 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562454 ave 562454 max 562454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562454 Ave neighs/atom = 140.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189699051882, Press = 0.547638250230833 Setting up Verlet run ... Unit style : metal Current step : 1535000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1535000 -9034.8723 -9034.8723 -9178.7815 -9178.7815 278.40212 278.40212 93005.66 93005.66 54.407469 54.407469 1536000 -9033.7137 -9033.7137 -9176.2142 -9176.2142 275.67699 275.67699 93059.378 93059.378 34.814125 34.814125 Loop time of 19.5308 on 1 procs for 1000 steps with 4000 atoms Performance: 4.424 ns/day, 5.425 hours/ns, 51.201 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.316 | 19.316 | 19.316 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043819 | 0.043819 | 0.043819 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.78 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562736 ave 562736 max 562736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562736 Ave neighs/atom = 140.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189621965225, Press = 0.533117909822322 Setting up Verlet run ... Unit style : metal Current step : 1536000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1536000 -9033.7137 -9033.7137 -9176.2142 -9176.2142 275.67699 275.67699 93059.378 93059.378 34.814125 34.814125 1537000 -9036.5616 -9036.5616 -9174.426 -9174.426 266.70814 266.70814 92963.838 92963.838 4285.6251 4285.6251 Loop time of 18.6321 on 1 procs for 1000 steps with 4000 atoms Performance: 4.637 ns/day, 5.176 hours/ns, 53.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.423 | 18.423 | 18.423 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042691 | 0.042691 | 0.042691 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14819 | 0.14819 | 0.14819 | 0.0 | 0.80 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562182 ave 562182 max 562182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562182 Ave neighs/atom = 140.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189450878521, Press = 0.553381287900349 Setting up Verlet run ... Unit style : metal Current step : 1537000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1537000 -9036.5616 -9036.5616 -9174.426 -9174.426 266.70814 266.70814 92963.838 92963.838 4285.6251 4285.6251 1538000 -9035.6441 -9035.6441 -9174.5826 -9174.5826 268.78576 268.78576 93054.164 93054.164 -974.53868 -974.53868 Loop time of 19.2056 on 1 procs for 1000 steps with 4000 atoms Performance: 4.499 ns/day, 5.335 hours/ns, 52.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.993 | 18.993 | 18.993 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043258 | 0.043258 | 0.043258 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.78 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563048 ave 563048 max 563048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563048 Ave neighs/atom = 140.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188880660207, Press = 0.556650617241398 Setting up Verlet run ... Unit style : metal Current step : 1538000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1538000 -9035.6441 -9035.6441 -9174.5826 -9174.5826 268.78576 268.78576 93054.164 93054.164 -974.53868 -974.53868 1539000 -9034.7975 -9034.7975 -9174.7831 -9174.7831 270.81172 270.81172 92960.675 92960.675 3411.1835 3411.1835 Loop time of 18.954 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.265 hours/ns, 52.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.725 | 18.725 | 18.725 | 0.0 | 98.79 Neigh | 0.018527 | 0.018527 | 0.018527 | 0.0 | 0.10 Comm | 0.043075 | 0.043075 | 0.043075 | 0.0 | 0.23 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.79 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562870 ave 562870 max 562870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562870 Ave neighs/atom = 140.718 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.187723518228, Press = 0.548431063310401 Setting up Verlet run ... Unit style : metal Current step : 1539000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1539000 -9034.7975 -9034.7975 -9174.7831 -9174.7831 270.81172 270.81172 92960.675 92960.675 3411.1835 3411.1835 1540000 -9037.378 -9037.378 -9177.0657 -9177.0657 270.23527 270.23527 93070.703 93070.703 692.54602 692.54602 Loop time of 18.7933 on 1 procs for 1000 steps with 4000 atoms Performance: 4.597 ns/day, 5.220 hours/ns, 53.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.583 | 18.583 | 18.583 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042784 | 0.042784 | 0.042784 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14879 | 0.14879 | 0.14879 | 0.0 | 0.79 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563286 ave 563286 max 563286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563286 Ave neighs/atom = 140.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18776266185, Press = 0.553256038065825 Setting up Verlet run ... Unit style : metal Current step : 1540000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1540000 -9037.378 -9037.378 -9177.0657 -9177.0657 270.23527 270.23527 93070.703 93070.703 692.54602 692.54602 1541000 -9030.7252 -9030.7252 -9176.0828 -9176.0828 281.20415 281.20415 92990.428 92990.428 1191.5848 1191.5848 Loop time of 18.9163 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.864 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.685 | 18.685 | 18.685 | 0.0 | 98.78 Neigh | 0.01914 | 0.01914 | 0.01914 | 0.0 | 0.10 Comm | 0.043156 | 0.043156 | 0.043156 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14991 | 0.14991 | 0.14991 | 0.0 | 0.79 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562042 ave 562042 max 562042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562042 Ave neighs/atom = 140.511 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.188641421227, Press = 0.545779022003786 Setting up Verlet run ... Unit style : metal Current step : 1541000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1541000 -9030.7252 -9030.7252 -9176.0828 -9176.0828 281.20415 281.20415 92990.428 92990.428 1191.5848 1191.5848 1542000 -9034.1691 -9034.1691 -9177.4775 -9177.4775 277.23972 277.23972 93036.77 93036.77 512.2464 512.2464 Loop time of 18.619 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.709 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.41 | 18.41 | 18.41 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043054 | 0.043054 | 0.043054 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14766 | 0.14766 | 0.14766 | 0.0 | 0.79 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562760 ave 562760 max 562760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562760 Ave neighs/atom = 140.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189104016779, Press = 0.542473258694654 Setting up Verlet run ... Unit style : metal Current step : 1542000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1542000 -9034.1691 -9034.1691 -9177.4775 -9177.4775 277.23972 277.23972 93036.77 93036.77 512.2464 512.2464 1543000 -9037.8452 -9037.8452 -9177.0891 -9177.0891 269.37672 269.37672 93044.223 93044.223 -1332.3895 -1332.3895 Loop time of 19.5316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.424 ns/day, 5.425 hours/ns, 51.199 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.318 | 19.318 | 19.318 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04368 | 0.04368 | 0.04368 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.77 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562592 ave 562592 max 562592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562592 Ave neighs/atom = 140.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189818579039, Press = 0.539193278675444 Setting up Verlet run ... Unit style : metal Current step : 1543000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1543000 -9037.8452 -9037.8452 -9177.0891 -9177.0891 269.37672 269.37672 93044.223 93044.223 -1332.3895 -1332.3895 1544000 -9031.4088 -9031.4088 -9174.3362 -9174.3362 276.50283 276.50283 92961.641 92961.641 2372.5958 2372.5958 Loop time of 19.9709 on 1 procs for 1000 steps with 4000 atoms Performance: 4.326 ns/day, 5.547 hours/ns, 50.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.754 | 19.754 | 19.754 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044296 | 0.044296 | 0.044296 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15297 | 0.15297 | 0.15297 | 0.0 | 0.77 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562598 ave 562598 max 562598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562598 Ave neighs/atom = 140.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189877058722, Press = 0.544496290517847 Setting up Verlet run ... Unit style : metal Current step : 1544000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1544000 -9031.4088 -9031.4088 -9174.3362 -9174.3362 276.50283 276.50283 92961.641 92961.641 2372.5958 2372.5958 1545000 -9034.9912 -9034.9912 -9175.4485 -9175.4485 271.72413 271.72413 93064.083 93064.083 -972.78728 -972.78728 Loop time of 19.2024 on 1 procs for 1000 steps with 4000 atoms Performance: 4.499 ns/day, 5.334 hours/ns, 52.077 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.991 | 18.991 | 18.991 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043032 | 0.043032 | 0.043032 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.78 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562990 ave 562990 max 562990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562990 Ave neighs/atom = 140.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190820902409, Press = 0.544479401266905 Setting up Verlet run ... Unit style : metal Current step : 1545000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1545000 -9034.9912 -9034.9912 -9175.4485 -9175.4485 271.72413 271.72413 93064.083 93064.083 -972.78728 -972.78728 1546000 -9034.022 -9034.022 -9174.1971 -9174.1971 271.17831 271.17831 93105.012 93105.012 224.47611 224.47611 Loop time of 19.0107 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.281 hours/ns, 52.602 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.8 | 18.8 | 18.8 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04318 | 0.04318 | 0.04318 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.78 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562094 ave 562094 max 562094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562094 Ave neighs/atom = 140.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190472329979, Press = 0.544086720908382 Setting up Verlet run ... Unit style : metal Current step : 1546000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1546000 -9034.022 -9034.022 -9174.1971 -9174.1971 271.17831 271.17831 93105.012 93105.012 224.47611 224.47611 1547000 -9035.4392 -9035.4392 -9173.8693 -9173.8693 267.80249 267.80249 93119.695 93119.695 -2753.1244 -2753.1244 Loop time of 18.9558 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.266 hours/ns, 52.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.743 | 18.743 | 18.743 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043153 | 0.043153 | 0.043153 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15136 | 0.15136 | 0.15136 | 0.0 | 0.80 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562006 ave 562006 max 562006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562006 Ave neighs/atom = 140.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190747473435, Press = 0.538515289012155 Setting up Verlet run ... Unit style : metal Current step : 1547000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1547000 -9035.4392 -9035.4392 -9173.8693 -9173.8693 267.80249 267.80249 93119.695 93119.695 -2753.1244 -2753.1244 1548000 -9034.2361 -9034.2361 -9174.6725 -9174.6725 271.68367 271.68367 93015.582 93015.582 336.15135 336.15135 Loop time of 19.2114 on 1 procs for 1000 steps with 4000 atoms Performance: 4.497 ns/day, 5.337 hours/ns, 52.052 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19 | 19 | 19 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043161 | 0.043161 | 0.043161 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.78 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562024 ave 562024 max 562024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562024 Ave neighs/atom = 140.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191676082383, Press = 0.537926170303579 Setting up Verlet run ... Unit style : metal Current step : 1548000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1548000 -9034.2361 -9034.2361 -9174.6725 -9174.6725 271.68367 271.68367 93015.582 93015.582 336.15135 336.15135 1549000 -9029.5701 -9029.5701 -9172.3969 -9172.3969 276.30816 276.30816 93075.11 93075.11 1271.847 1271.847 Loop time of 19.114 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.309 hours/ns, 52.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.903 | 18.903 | 18.903 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043094 | 0.043094 | 0.043094 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14923 | 0.14923 | 0.14923 | 0.0 | 0.78 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562884 ave 562884 max 562884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562884 Ave neighs/atom = 140.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192049790088, Press = 0.546026529236293 Setting up Verlet run ... Unit style : metal Current step : 1549000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1549000 -9029.5701 -9029.5701 -9172.3969 -9172.3969 276.30816 276.30816 93075.11 93075.11 1271.847 1271.847 1550000 -9036.2953 -9036.2953 -9175.5823 -9175.5823 269.46032 269.46032 93036.062 93036.062 -2858.3214 -2858.3214 Loop time of 19.2293 on 1 procs for 1000 steps with 4000 atoms Performance: 4.493 ns/day, 5.341 hours/ns, 52.004 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.999 | 18.999 | 18.999 | 0.0 | 98.80 Neigh | 0.01841 | 0.01841 | 0.01841 | 0.0 | 0.10 Comm | 0.04313 | 0.04313 | 0.04313 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.78 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562918 ave 562918 max 562918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562918 Ave neighs/atom = 140.73 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.193023248103, Press = 0.54484412796892 Setting up Verlet run ... Unit style : metal Current step : 1550000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1550000 -9036.2953 -9036.2953 -9175.5823 -9175.5823 269.46032 269.46032 93036.062 93036.062 -2858.3214 -2858.3214 1551000 -9034.5716 -9034.5716 -9175.2389 -9175.2389 272.13039 272.13039 93138.424 93138.424 818.02904 818.02904 Loop time of 19.0765 on 1 procs for 1000 steps with 4000 atoms Performance: 4.529 ns/day, 5.299 hours/ns, 52.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.864 | 18.864 | 18.864 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043626 | 0.043626 | 0.043626 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.79 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562524 ave 562524 max 562524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562524 Ave neighs/atom = 140.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193162007837, Press = 0.559256782311955 Setting up Verlet run ... Unit style : metal Current step : 1551000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1551000 -9034.5716 -9034.5716 -9175.2389 -9175.2389 272.13039 272.13039 93138.424 93138.424 818.02904 818.02904 1552000 -9036.3081 -9036.3081 -9174.0083 -9174.0083 266.39035 266.39035 93037.997 93037.997 -1773.8021 -1773.8021 Loop time of 19.1596 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.322 hours/ns, 52.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.946 | 18.946 | 18.946 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043555 | 0.043555 | 0.043555 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15091 | 0.15091 | 0.15091 | 0.0 | 0.79 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561870 ave 561870 max 561870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561870 Ave neighs/atom = 140.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191805878595, Press = 0.545311378305994 Setting up Verlet run ... Unit style : metal Current step : 1552000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1552000 -9036.3081 -9036.3081 -9174.0083 -9174.0083 266.39035 266.39035 93037.997 93037.997 -1773.8021 -1773.8021 1553000 -9035.1317 -9035.1317 -9175.1522 -9175.1522 270.8793 270.8793 93031.411 93031.411 135.95033 135.95033 Loop time of 18.2289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.740 ns/day, 5.064 hours/ns, 54.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.022 | 18.022 | 18.022 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04251 | 0.04251 | 0.04251 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14618 | 0.14618 | 0.14618 | 0.0 | 0.80 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562786 ave 562786 max 562786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562786 Ave neighs/atom = 140.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191916205858, Press = 0.547287776876767 Setting up Verlet run ... Unit style : metal Current step : 1553000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1553000 -9035.1317 -9035.1317 -9175.1522 -9175.1522 270.8793 270.8793 93031.411 93031.411 135.95033 135.95033 1554000 -9034.2966 -9034.2966 -9176.931 -9176.931 275.93587 275.93587 93098.714 93098.714 -2720.7795 -2720.7795 Loop time of 19.0404 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.829 | 18.829 | 18.829 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042895 | 0.042895 | 0.042895 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.78 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562644 ave 562644 max 562644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562644 Ave neighs/atom = 140.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191122509381, Press = 0.541926141391568 Setting up Verlet run ... Unit style : metal Current step : 1554000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1554000 -9034.2966 -9034.2966 -9176.931 -9176.931 275.93587 275.93587 93098.714 93098.714 -2720.7795 -2720.7795 1555000 -9037.7206 -9037.7206 -9174.5764 -9174.5764 264.75672 264.75672 92985.273 92985.273 1567.0533 1567.0533 Loop time of 18.4711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.678 ns/day, 5.131 hours/ns, 54.139 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.263 | 18.263 | 18.263 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042596 | 0.042596 | 0.042596 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.80 Other | | 0.01826 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562002 ave 562002 max 562002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562002 Ave neighs/atom = 140.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190921733248, Press = 0.54429082308394 Setting up Verlet run ... Unit style : metal Current step : 1555000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1555000 -9037.7206 -9037.7206 -9174.5764 -9174.5764 264.75672 264.75672 92985.273 92985.273 1567.0533 1567.0533 1556000 -9033.9067 -9033.9067 -9175.7195 -9175.7195 274.34653 274.34653 92988.205 92988.205 -1159.0794 -1159.0794 Loop time of 18.8148 on 1 procs for 1000 steps with 4000 atoms Performance: 4.592 ns/day, 5.226 hours/ns, 53.150 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.59 | 18.59 | 18.59 | 0.0 | 98.80 Neigh | 0.013275 | 0.013275 | 0.013275 | 0.0 | 0.07 Comm | 0.044535 | 0.044535 | 0.044535 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.79 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562614 ave 562614 max 562614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562614 Ave neighs/atom = 140.654 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.189571021658, Press = 0.551195624156553 Setting up Verlet run ... Unit style : metal Current step : 1556000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1556000 -9033.9067 -9033.9067 -9175.7195 -9175.7195 274.34653 274.34653 92988.205 92988.205 -1159.0794 -1159.0794 1557000 -9033.8431 -9033.8431 -9174.0082 -9174.0082 271.15893 271.15893 93117.28 93117.28 -659.38608 -659.38608 Loop time of 18.9454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.560 ns/day, 5.263 hours/ns, 52.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.734 | 18.734 | 18.734 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04303 | 0.04303 | 0.04303 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.79 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562952 ave 562952 max 562952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562952 Ave neighs/atom = 140.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189620948071, Press = 0.536444775113554 Setting up Verlet run ... Unit style : metal Current step : 1557000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1557000 -9033.8431 -9033.8431 -9174.0082 -9174.0082 271.15893 271.15893 93117.28 93117.28 -659.38608 -659.38608 1558000 -9030.3378 -9030.3378 -9173.3154 -9173.3154 276.59973 276.59973 93037.497 93037.497 719.08869 719.08869 Loop time of 18.4815 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.134 hours/ns, 54.108 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.273 | 18.273 | 18.273 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042794 | 0.042794 | 0.042794 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.80 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561934 ave 561934 max 561934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561934 Ave neighs/atom = 140.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189516055311, Press = 0.541715889809592 Setting up Verlet run ... Unit style : metal Current step : 1558000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1558000 -9030.3378 -9030.3378 -9173.3154 -9173.3154 276.59973 276.59973 93037.497 93037.497 719.08869 719.08869 1559000 -9036.2395 -9036.2395 -9175.8622 -9175.8622 270.10969 270.10969 92975.204 92975.204 744.42231 744.42231 Loop time of 19.526 on 1 procs for 1000 steps with 4000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.313 | 19.313 | 19.313 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043546 | 0.043546 | 0.043546 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.77 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562512 ave 562512 max 562512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562512 Ave neighs/atom = 140.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190410742059, Press = 0.534936768013415 Setting up Verlet run ... Unit style : metal Current step : 1559000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1559000 -9036.2395 -9036.2395 -9175.8622 -9175.8622 270.10969 270.10969 92975.204 92975.204 744.42231 744.42231 1560000 -9029.809 -9029.809 -9176.7721 -9176.7721 284.31013 284.31013 92972.737 92972.737 1372.2189 1372.2189 Loop time of 18.7879 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.219 hours/ns, 53.226 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.578 | 18.578 | 18.578 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042727 | 0.042727 | 0.042727 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.79 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563062 ave 563062 max 563062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563062 Ave neighs/atom = 140.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191245051434, Press = 0.539991664199005 Setting up Verlet run ... Unit style : metal Current step : 1560000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1560000 -9029.809 -9029.809 -9176.7721 -9176.7721 284.31013 284.31013 92972.737 92972.737 1372.2189 1372.2189 1561000 -9036.0552 -9036.0552 -9175.1435 -9175.1435 269.07572 269.07572 93032.527 93032.527 -631.62096 -631.62096 Loop time of 19.4525 on 1 procs for 1000 steps with 4000 atoms Performance: 4.442 ns/day, 5.403 hours/ns, 51.407 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.24 | 19.24 | 19.24 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043257 | 0.043257 | 0.043257 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.77 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562764 ave 562764 max 562764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562764 Ave neighs/atom = 140.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191709672608, Press = 0.529394683819392 Setting up Verlet run ... Unit style : metal Current step : 1561000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1561000 -9036.0552 -9036.0552 -9175.1435 -9175.1435 269.07572 269.07572 93032.527 93032.527 -631.62096 -631.62096 1562000 -9035.5765 -9035.5765 -9174.903 -9174.903 269.5366 269.5366 93054.456 93054.456 128.5361 128.5361 Loop time of 19.2993 on 1 procs for 1000 steps with 4000 atoms Performance: 4.477 ns/day, 5.361 hours/ns, 51.815 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.087 | 19.087 | 19.087 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043305 | 0.043305 | 0.043305 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.78 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562300 ave 562300 max 562300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562300 Ave neighs/atom = 140.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192098304745, Press = 0.520304016800081 Setting up Verlet run ... Unit style : metal Current step : 1562000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1562000 -9035.5765 -9035.5765 -9174.903 -9174.903 269.5366 269.5366 93054.456 93054.456 128.5361 128.5361 1563000 -9032.8841 -9032.8841 -9177.5679 -9177.5679 279.9007 279.9007 93010.937 93010.937 1144.1367 1144.1367 Loop time of 18.4668 on 1 procs for 1000 steps with 4000 atoms Performance: 4.679 ns/day, 5.130 hours/ns, 54.151 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.258 | 18.258 | 18.258 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042477 | 0.042477 | 0.042477 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14734 | 0.14734 | 0.14734 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562540 ave 562540 max 562540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562540 Ave neighs/atom = 140.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191880400239, Press = 0.533486150334957 Setting up Verlet run ... Unit style : metal Current step : 1563000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1563000 -9032.8841 -9032.8841 -9177.5679 -9177.5679 279.9007 279.9007 93010.937 93010.937 1144.1367 1144.1367 1564000 -9034.9944 -9034.9944 -9174.1859 -9174.1859 269.27539 269.27539 93017.82 93017.82 619.10348 619.10348 Loop time of 19.3831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.457 ns/day, 5.384 hours/ns, 51.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.17 | 19.17 | 19.17 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043425 | 0.043425 | 0.043425 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.78 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563022 ave 563022 max 563022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563022 Ave neighs/atom = 140.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192914659651, Press = 0.53739254714742 Setting up Verlet run ... Unit style : metal Current step : 1564000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1564000 -9034.9944 -9034.9944 -9174.1859 -9174.1859 269.27539 269.27539 93017.82 93017.82 619.10348 619.10348 1565000 -9035.0645 -9035.0645 -9177.6305 -9177.6305 275.8036 275.8036 93070.253 93070.253 -1009.1987 -1009.1987 Loop time of 18.9417 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.731 | 18.731 | 18.731 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042772 | 0.042772 | 0.042772 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.79 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562868 ave 562868 max 562868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562868 Ave neighs/atom = 140.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193180014381, Press = 0.542486025993449 Setting up Verlet run ... Unit style : metal Current step : 1565000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1565000 -9035.0645 -9035.0645 -9177.6305 -9177.6305 275.8036 275.8036 93070.253 93070.253 -1009.1987 -1009.1987 1566000 -9035.9674 -9035.9674 -9176.7722 -9176.7722 272.3965 272.3965 93026.415 93026.415 1881.7582 1881.7582 Loop time of 19.4742 on 1 procs for 1000 steps with 4000 atoms Performance: 4.437 ns/day, 5.410 hours/ns, 51.350 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.26 | 19.26 | 19.26 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043562 | 0.043562 | 0.043562 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1514 | 0.1514 | 0.1514 | 0.0 | 0.78 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562330 ave 562330 max 562330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562330 Ave neighs/atom = 140.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193442506649, Press = 0.548468353939397 Setting up Verlet run ... Unit style : metal Current step : 1566000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1566000 -9035.9674 -9035.9674 -9176.7722 -9176.7722 272.3965 272.3965 93026.415 93026.415 1881.7582 1881.7582 1567000 -9029.6049 -9029.6049 -9171.6165 -9171.6165 274.73117 274.73117 93054.947 93054.947 163.3528 163.3528 Loop time of 19.5504 on 1 procs for 1000 steps with 4000 atoms Performance: 4.419 ns/day, 5.431 hours/ns, 51.150 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.337 | 19.337 | 19.337 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043706 | 0.043706 | 0.043706 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.77 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562748 ave 562748 max 562748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562748 Ave neighs/atom = 140.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193829109953, Press = 0.547119561241795 Setting up Verlet run ... Unit style : metal Current step : 1567000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1567000 -9029.6049 -9029.6049 -9171.6165 -9171.6165 274.73117 274.73117 93054.947 93054.947 163.3528 163.3528 1568000 -9034.3185 -9034.3185 -9174.2373 -9174.2373 270.68247 270.68247 93055.4 93055.4 -3481.3321 -3481.3321 Loop time of 19.7462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.376 ns/day, 5.485 hours/ns, 50.643 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.531 | 19.531 | 19.531 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04399 | 0.04399 | 0.04399 | 0.0 | 0.22 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.77 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562686 ave 562686 max 562686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562686 Ave neighs/atom = 140.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194840269755, Press = 0.510996336673898 Setting up Verlet run ... Unit style : metal Current step : 1568000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1568000 -9034.3185 -9034.3185 -9174.2373 -9174.2373 270.68247 270.68247 93055.4 93055.4 -3481.3321 -3481.3321 1569000 -9041.8442 -9041.8442 -9179.2042 -9179.2042 265.73226 265.73226 92972.771 92972.771 -885.07913 -885.07913 Loop time of 19.2379 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.026 | 19.026 | 19.026 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043432 | 0.043432 | 0.043432 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.78 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562502 ave 562502 max 562502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562502 Ave neighs/atom = 140.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194123775668, Press = 0.532434066719029 Setting up Verlet run ... Unit style : metal Current step : 1569000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1569000 -9041.8442 -9041.8442 -9179.2042 -9179.2042 265.73226 265.73226 92972.771 92972.771 -885.07913 -885.07913 1570000 -9034.3137 -9034.3137 -9176.8845 -9176.8845 275.81293 275.81293 93122.851 93122.851 -2161.4936 -2161.4936 Loop time of 19.5996 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.444 hours/ns, 51.021 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.367 | 19.367 | 19.367 | 0.0 | 98.81 Neigh | 0.018734 | 0.018734 | 0.018734 | 0.0 | 0.10 Comm | 0.043694 | 0.043694 | 0.043694 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.77 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562790 ave 562790 max 562790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562790 Ave neighs/atom = 140.697 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.193177566401, Press = 0.543604312717 Setting up Verlet run ... Unit style : metal Current step : 1570000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1570000 -9034.3137 -9034.3137 -9176.8845 -9176.8845 275.81293 275.81293 93122.851 93122.851 -2161.4936 -2161.4936 1571000 -9038.9001 -9038.9001 -9179.3498 -9179.3498 271.70957 271.70957 93012.434 93012.434 -592.66956 -592.66956 Loop time of 19.4098 on 1 procs for 1000 steps with 4000 atoms Performance: 4.451 ns/day, 5.392 hours/ns, 51.520 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.197 | 19.197 | 19.197 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043527 | 0.043527 | 0.043527 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.78 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561804 ave 561804 max 561804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561804 Ave neighs/atom = 140.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192245620414, Press = 0.53306996571748 Setting up Verlet run ... Unit style : metal Current step : 1571000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1571000 -9038.9001 -9038.9001 -9179.3498 -9179.3498 271.70957 271.70957 93012.434 93012.434 -592.66956 -592.66956 1572000 -9031.8533 -9031.8533 -9175.3872 -9175.3872 277.67594 277.67594 93111.787 93111.787 -3036.4091 -3036.4091 Loop time of 20.0455 on 1 procs for 1000 steps with 4000 atoms Performance: 4.310 ns/day, 5.568 hours/ns, 49.887 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.816 | 19.816 | 19.816 | 0.0 | 98.86 Neigh | 0.013119 | 0.013119 | 0.013119 | 0.0 | 0.07 Comm | 0.044153 | 0.044153 | 0.044153 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.76 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562920 ave 562920 max 562920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562920 Ave neighs/atom = 140.73 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.192199102769, Press = 0.541738872966744 Setting up Verlet run ... Unit style : metal Current step : 1572000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1572000 -9031.8533 -9031.8533 -9175.3872 -9175.3872 277.67594 277.67594 93111.787 93111.787 -3036.4091 -3036.4091 1573000 -9038.0617 -9038.0617 -9178.036 -9178.036 270.78988 270.78988 93066.861 93066.861 -2675.5398 -2675.5398 Loop time of 19.7598 on 1 procs for 1000 steps with 4000 atoms Performance: 4.373 ns/day, 5.489 hours/ns, 50.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.529 | 19.529 | 19.529 | 0.0 | 98.83 Neigh | 0.016078 | 0.016078 | 0.016078 | 0.0 | 0.08 Comm | 0.043987 | 0.043987 | 0.043987 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15164 | 0.15164 | 0.15164 | 0.0 | 0.77 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562782 ave 562782 max 562782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562782 Ave neighs/atom = 140.696 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.192717299585, Press = 0.532386291704523 Setting up Verlet run ... Unit style : metal Current step : 1573000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1573000 -9038.0617 -9038.0617 -9178.036 -9178.036 270.78988 270.78988 93066.861 93066.861 -2675.5398 -2675.5398 1574000 -9035.3886 -9035.3886 -9177.8073 -9177.8073 275.51859 275.51859 92975.471 92975.471 1199.921 1199.921 Loop time of 19.016 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.282 hours/ns, 52.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.804 | 18.804 | 18.804 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043287 | 0.043287 | 0.043287 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.79 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562392 ave 562392 max 562392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562392 Ave neighs/atom = 140.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192294525301, Press = 0.542945020893308 Setting up Verlet run ... Unit style : metal Current step : 1574000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1574000 -9035.3886 -9035.3886 -9177.8073 -9177.8073 275.51859 275.51859 92975.471 92975.471 1199.921 1199.921 1575000 -9034.8914 -9034.8914 -9176.0915 -9176.0915 273.16122 273.16122 93068.419 93068.419 -515.6845 -515.6845 Loop time of 19.3133 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.365 hours/ns, 51.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.099 | 19.099 | 19.099 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044852 | 0.044852 | 0.044852 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.78 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562724 ave 562724 max 562724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562724 Ave neighs/atom = 140.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191504366414, Press = 0.53826642472521 Setting up Verlet run ... Unit style : metal Current step : 1575000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1575000 -9034.8914 -9034.8914 -9176.0915 -9176.0915 273.16122 273.16122 93068.419 93068.419 -515.6845 -515.6845 1576000 -9038.197 -9038.197 -9180.3321 -9180.3321 274.97003 274.97003 93067.855 93067.855 -297.05254 -297.05254 Loop time of 19.9275 on 1 procs for 1000 steps with 4000 atoms Performance: 4.336 ns/day, 5.535 hours/ns, 50.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.71 | 19.71 | 19.71 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044175 | 0.044175 | 0.044175 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15303 | 0.15303 | 0.15303 | 0.0 | 0.77 Other | | 0.02045 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562136 ave 562136 max 562136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562136 Ave neighs/atom = 140.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191658007755, Press = 0.537043367233257 Setting up Verlet run ... Unit style : metal Current step : 1576000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1576000 -9038.197 -9038.197 -9180.3321 -9180.3321 274.97003 274.97003 93067.855 93067.855 -297.05254 -297.05254 1577000 -9034.5232 -9034.5232 -9176.0191 -9176.0191 273.73353 273.73353 93051.148 93051.148 759.3318 759.3318 Loop time of 18.4661 on 1 procs for 1000 steps with 4000 atoms Performance: 4.679 ns/day, 5.129 hours/ns, 54.153 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.259 | 18.259 | 18.259 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042339 | 0.042339 | 0.042339 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14672 | 0.14672 | 0.14672 | 0.0 | 0.79 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562324 ave 562324 max 562324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562324 Ave neighs/atom = 140.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192731778416, Press = 0.531480026795428 Setting up Verlet run ... Unit style : metal Current step : 1577000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1577000 -9034.5232 -9034.5232 -9176.0191 -9176.0191 273.73353 273.73353 93051.148 93051.148 759.3318 759.3318 1578000 -9039.4539 -9039.4539 -9179.7628 -9179.7628 271.43721 271.43721 93019.916 93019.916 756.37343 756.37343 Loop time of 19.1436 on 1 procs for 1000 steps with 4000 atoms Performance: 4.513 ns/day, 5.318 hours/ns, 52.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.932 | 18.932 | 18.932 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043074 | 0.043074 | 0.043074 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.78 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562408 ave 562408 max 562408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562408 Ave neighs/atom = 140.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192480685601, Press = 0.524821587465136 Setting up Verlet run ... Unit style : metal Current step : 1578000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1578000 -9039.4539 -9039.4539 -9179.7628 -9179.7628 271.43721 271.43721 93019.916 93019.916 756.37343 756.37343 1579000 -9038.9038 -9038.9038 -9178.3419 -9178.3419 269.75247 269.75247 93078.718 93078.718 1019.4905 1019.4905 Loop time of 19.5698 on 1 procs for 1000 steps with 4000 atoms Performance: 4.415 ns/day, 5.436 hours/ns, 51.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.356 | 19.356 | 19.356 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043405 | 0.043405 | 0.043405 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.77 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562486 ave 562486 max 562486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562486 Ave neighs/atom = 140.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191909464132, Press = 0.519981674058179 Setting up Verlet run ... Unit style : metal Current step : 1579000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1579000 -9038.9038 -9038.9038 -9178.3419 -9178.3419 269.75247 269.75247 93078.718 93078.718 1019.4905 1019.4905 1580000 -9040.7382 -9040.7382 -9181.4671 -9181.4671 272.24961 272.24961 93059.709 93059.709 -575.07402 -575.07402 Loop time of 19.1146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.310 hours/ns, 52.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.903 | 18.903 | 18.903 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043082 | 0.043082 | 0.043082 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.78 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562084 ave 562084 max 562084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562084 Ave neighs/atom = 140.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192079255902, Press = 0.544414488446716 Setting up Verlet run ... Unit style : metal Current step : 1580000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1580000 -9040.7382 -9040.7382 -9181.4671 -9181.4671 272.24961 272.24961 93059.709 93059.709 -575.07402 -575.07402 1581000 -9035.6623 -9035.6623 -9175.7356 -9175.7356 270.98124 270.98124 93069.364 93069.364 -1899.2945 -1899.2945 Loop time of 19.1887 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.114 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.977 | 18.977 | 18.977 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043177 | 0.043177 | 0.043177 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14998 | 0.14998 | 0.14998 | 0.0 | 0.78 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562040 ave 562040 max 562040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562040 Ave neighs/atom = 140.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190810458052, Press = 0.52551415065121 Setting up Verlet run ... Unit style : metal Current step : 1581000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1581000 -9035.6623 -9035.6623 -9175.7356 -9175.7356 270.98124 270.98124 93069.364 93069.364 -1899.2945 -1899.2945 1582000 -9038.3325 -9038.3325 -9181.5745 -9181.5745 277.11139 277.11139 92980.499 92980.499 906.40718 906.40718 Loop time of 19.8047 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.493 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.589 | 19.589 | 19.589 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044068 | 0.044068 | 0.044068 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.77 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562344 ave 562344 max 562344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562344 Ave neighs/atom = 140.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190989340439, Press = 0.522152919859858 Setting up Verlet run ... Unit style : metal Current step : 1582000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1582000 -9038.3325 -9038.3325 -9181.5745 -9181.5745 277.11139 277.11139 92980.499 92980.499 906.40718 906.40718 1583000 -9034.1566 -9034.1566 -9178.4077 -9178.4077 279.06342 279.06342 93060.38 93060.38 3284.6504 3284.6504 Loop time of 18.5391 on 1 procs for 1000 steps with 4000 atoms Performance: 4.660 ns/day, 5.150 hours/ns, 53.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.313 | 18.313 | 18.313 | 0.0 | 98.78 Neigh | 0.018491 | 0.018491 | 0.018491 | 0.0 | 0.10 Comm | 0.042454 | 0.042454 | 0.042454 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14735 | 0.14735 | 0.14735 | 0.0 | 0.79 Other | | 0.0182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562376 ave 562376 max 562376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562376 Ave neighs/atom = 140.594 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.191661976975, Press = 0.543899431329703 Setting up Verlet run ... Unit style : metal Current step : 1583000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1583000 -9034.1566 -9034.1566 -9178.4077 -9178.4077 279.06342 279.06342 93060.38 93060.38 3284.6504 3284.6504 1584000 -9034.7795 -9034.7795 -9177.9315 -9177.9315 276.93724 276.93724 92920.201 92920.201 2405.6742 2405.6742 Loop time of 19.6963 on 1 procs for 1000 steps with 4000 atoms Performance: 4.387 ns/day, 5.471 hours/ns, 50.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.481 | 19.481 | 19.481 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044091 | 0.044091 | 0.044091 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.77 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562456 ave 562456 max 562456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562456 Ave neighs/atom = 140.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191629797319, Press = 0.519095347888652 Setting up Verlet run ... Unit style : metal Current step : 1584000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1584000 -9034.7795 -9034.7795 -9177.9315 -9177.9315 276.93724 276.93724 92920.201 92920.201 2405.6742 2405.6742 1585000 -9037.4901 -9037.4901 -9180.1804 -9180.1804 276.04418 276.04418 93010.419 93010.419 444.98515 444.98515 Loop time of 19.4696 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.256 | 19.256 | 19.256 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043827 | 0.043827 | 0.043827 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15077 | 0.15077 | 0.15077 | 0.0 | 0.77 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563240 ave 563240 max 563240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563240 Ave neighs/atom = 140.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192855483795, Press = 0.539921767641404 Setting up Verlet run ... Unit style : metal Current step : 1585000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1585000 -9037.4901 -9037.4901 -9180.1804 -9180.1804 276.04418 276.04418 93010.419 93010.419 444.98515 444.98515 1586000 -9037.5197 -9037.5197 -9179.0918 -9179.0918 273.88089 273.88089 93022.029 93022.029 1521.2315 1521.2315 Loop time of 19.0354 on 1 procs for 1000 steps with 4000 atoms Performance: 4.539 ns/day, 5.288 hours/ns, 52.534 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.823 | 18.823 | 18.823 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043283 | 0.043283 | 0.043283 | 0.0 | 0.23 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.14985 | 0.14985 | 0.14985 | 0.0 | 0.79 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562552 ave 562552 max 562552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562552 Ave neighs/atom = 140.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192859563782, Press = 0.538382490413732 Setting up Verlet run ... Unit style : metal Current step : 1586000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1586000 -9037.5197 -9037.5197 -9179.0918 -9179.0918 273.88089 273.88089 93022.029 93022.029 1521.2315 1521.2315 1587000 -9038.3279 -9038.3279 -9177.085 -9177.085 268.43492 268.43492 93062.554 93062.554 92.451162 92.451162 Loop time of 19.2918 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.359 hours/ns, 51.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.08 | 19.08 | 19.08 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043244 | 0.043244 | 0.043244 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.78 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562816 ave 562816 max 562816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562816 Ave neighs/atom = 140.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193868357345, Press = 0.537548886711504 Setting up Verlet run ... Unit style : metal Current step : 1587000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1587000 -9038.3279 -9038.3279 -9177.085 -9177.085 268.43492 268.43492 93062.554 93062.554 92.451162 92.451162 1588000 -9037.6123 -9037.6123 -9178.9849 -9178.9849 273.49491 273.49491 93065.331 93065.331 590.40354 590.40354 Loop time of 18.1644 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.046 hours/ns, 55.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.958 | 17.958 | 17.958 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042066 | 0.042066 | 0.042066 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14561 | 0.14561 | 0.14561 | 0.0 | 0.80 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562602 ave 562602 max 562602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562602 Ave neighs/atom = 140.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194383639352, Press = 0.527855200841731 Setting up Verlet run ... Unit style : metal Current step : 1588000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1588000 -9037.6123 -9037.6123 -9178.9849 -9178.9849 273.49491 273.49491 93065.331 93065.331 590.40354 590.40354 1589000 -9038.2699 -9038.2699 -9177.151 -9177.151 268.67486 268.67486 93037.545 93037.545 631.73134 631.73134 Loop time of 19.3419 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.373 hours/ns, 51.701 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.111 | 19.111 | 19.111 | 0.0 | 98.81 Neigh | 0.018291 | 0.018291 | 0.018291 | 0.0 | 0.09 Comm | 0.043738 | 0.043738 | 0.043738 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1502 | 0.1502 | 0.1502 | 0.0 | 0.78 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562724 ave 562724 max 562724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562724 Ave neighs/atom = 140.681 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.194964963948, Press = 0.541694337934358 Setting up Verlet run ... Unit style : metal Current step : 1589000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1589000 -9038.2699 -9038.2699 -9177.151 -9177.151 268.67486 268.67486 93037.545 93037.545 631.73134 631.73134 1590000 -9035.2963 -9035.2963 -9175.1117 -9175.1117 270.48232 270.48232 93070.951 93070.951 -2035.6085 -2035.6085 Loop time of 19.3076 on 1 procs for 1000 steps with 4000 atoms Performance: 4.475 ns/day, 5.363 hours/ns, 51.793 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.095 | 19.095 | 19.095 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043217 | 0.043217 | 0.043217 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.78 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562698 ave 562698 max 562698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562698 Ave neighs/atom = 140.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195148411749, Press = 0.537370162521328 Setting up Verlet run ... Unit style : metal Current step : 1590000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1590000 -9035.2963 -9035.2963 -9175.1117 -9175.1117 270.48232 270.48232 93070.951 93070.951 -2035.6085 -2035.6085 1591000 -9038.6057 -9038.6057 -9177.69 -9177.69 269.06799 269.06799 93087.527 93087.527 -617.73032 -617.73032 Loop time of 19.6255 on 1 procs for 1000 steps with 4000 atoms Performance: 4.402 ns/day, 5.452 hours/ns, 50.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.411 | 19.411 | 19.411 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043661 | 0.043661 | 0.043661 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15155 | 0.15155 | 0.15155 | 0.0 | 0.77 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562306 ave 562306 max 562306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562306 Ave neighs/atom = 140.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194859408025, Press = 0.522682624785011 Setting up Verlet run ... Unit style : metal Current step : 1591000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1591000 -9038.6057 -9038.6057 -9177.69 -9177.69 269.06799 269.06799 93087.527 93087.527 -617.73032 -617.73032 1592000 -9034.8387 -9034.8387 -9179.3859 -9179.3859 279.63646 279.63646 93103.73 93103.73 -1604.961 -1604.961 Loop time of 19.9267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.336 ns/day, 5.535 hours/ns, 50.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.71 | 19.71 | 19.71 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044108 | 0.044108 | 0.044108 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15336 | 0.15336 | 0.15336 | 0.0 | 0.77 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562312 ave 562312 max 562312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562312 Ave neighs/atom = 140.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19479564312, Press = 0.521582356702513 Setting up Verlet run ... Unit style : metal Current step : 1592000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1592000 -9034.8387 -9034.8387 -9179.3859 -9179.3859 279.63646 279.63646 93103.73 93103.73 -1604.961 -1604.961 1593000 -9041.3049 -9041.3049 -9180.0828 -9180.0828 268.47523 268.47523 93069.027 93069.027 -614.57898 -614.57898 Loop time of 19.7129 on 1 procs for 1000 steps with 4000 atoms Performance: 4.383 ns/day, 5.476 hours/ns, 50.728 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.497 | 19.497 | 19.497 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043683 | 0.043683 | 0.043683 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15319 | 0.15319 | 0.15319 | 0.0 | 0.78 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562138 ave 562138 max 562138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562138 Ave neighs/atom = 140.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194027136716, Press = 0.529392114180434 Setting up Verlet run ... Unit style : metal Current step : 1593000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1593000 -9041.3049 -9041.3049 -9180.0828 -9180.0828 268.47523 268.47523 93069.027 93069.027 -614.57898 -614.57898 1594000 -9037.2416 -9037.2416 -9179.59 -9179.59 275.38269 275.38269 93098.297 93098.297 -1817.6449 -1817.6449 Loop time of 19.1884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.115 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.977 | 18.977 | 18.977 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042853 | 0.042853 | 0.042853 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14961 | 0.14961 | 0.14961 | 0.0 | 0.78 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562390 ave 562390 max 562390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562390 Ave neighs/atom = 140.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193597041265, Press = 0.521307466159502 Setting up Verlet run ... Unit style : metal Current step : 1594000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1594000 -9037.2416 -9037.2416 -9179.59 -9179.59 275.38269 275.38269 93098.297 93098.297 -1817.6449 -1817.6449 1595000 -9038.2765 -9038.2765 -9180.2403 -9180.2403 274.63856 274.63856 93040.535 93040.535 2145.231 2145.231 Loop time of 19.1133 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.309 hours/ns, 52.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.902 | 18.902 | 18.902 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043195 | 0.043195 | 0.043195 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.78 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561854 ave 561854 max 561854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561854 Ave neighs/atom = 140.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193015675289, Press = 0.544069928833078 Setting up Verlet run ... Unit style : metal Current step : 1595000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1595000 -9038.2765 -9038.2765 -9180.2403 -9180.2403 274.63856 274.63856 93040.535 93040.535 2145.231 2145.231 1596000 -9040.0554 -9040.0554 -9182.2451 -9182.2451 275.07555 275.07555 93103.136 93103.136 3.1949953 3.1949953 Loop time of 19.0746 on 1 procs for 1000 steps with 4000 atoms Performance: 4.530 ns/day, 5.298 hours/ns, 52.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.842 | 18.842 | 18.842 | 0.0 | 98.78 Neigh | 0.018396 | 0.018396 | 0.018396 | 0.0 | 0.10 Comm | 0.043438 | 0.043438 | 0.043438 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15172 | 0.15172 | 0.15172 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561852 ave 561852 max 561852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561852 Ave neighs/atom = 140.463 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.193272701839, Press = 0.527291171049353 Setting up Verlet run ... Unit style : metal Current step : 1596000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1596000 -9040.0554 -9040.0554 -9182.2451 -9182.2451 275.07555 275.07555 93103.136 93103.136 3.1949953 3.1949953 1597000 -9031.4869 -9031.4869 -9176.7345 -9176.7345 280.99131 280.99131 93088.438 93088.438 -879.01071 -879.01071 Loop time of 19.3156 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.772 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.102 | 19.102 | 19.102 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043308 | 0.043308 | 0.043308 | 0.0 | 0.22 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.78 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562438 ave 562438 max 562438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562438 Ave neighs/atom = 140.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193531447908, Press = 0.531337093173688 Setting up Verlet run ... Unit style : metal Current step : 1597000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1597000 -9031.4869 -9031.4869 -9176.7345 -9176.7345 280.99131 280.99131 93088.438 93088.438 -879.01071 -879.01071 1598000 -9041.1744 -9041.1744 -9180.9729 -9180.9729 270.44966 270.44966 93032.265 93032.265 -182.49048 -182.49048 Loop time of 18.8823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.960 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.672 | 18.672 | 18.672 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042863 | 0.042863 | 0.042863 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14883 | 0.14883 | 0.14883 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562096 ave 562096 max 562096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562096 Ave neighs/atom = 140.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193915736906, Press = 0.523031924530568 Setting up Verlet run ... Unit style : metal Current step : 1598000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1598000 -9041.1744 -9041.1744 -9180.9729 -9180.9729 270.44966 270.44966 93032.265 93032.265 -182.49048 -182.49048 1599000 -9034.652 -9034.652 -9177.1515 -9177.1515 275.67492 275.67492 93067.241 93067.241 647.96846 647.96846 Loop time of 18.7276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.202 hours/ns, 53.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.517 | 18.517 | 18.517 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042984 | 0.042984 | 0.042984 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.80 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562410 ave 562410 max 562410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562410 Ave neighs/atom = 140.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194077634976, Press = 0.559271901979544 Setting up Verlet run ... Unit style : metal Current step : 1599000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1599000 -9034.652 -9034.652 -9177.1515 -9177.1515 275.67492 275.67492 93067.241 93067.241 647.96846 647.96846 1600000 -9036.382 -9036.382 -9180.1763 -9180.1763 278.17992 278.17992 93156.534 93156.534 -2794.2975 -2794.2975 Loop time of 18.6838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.475 | 18.475 | 18.475 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042919 | 0.042919 | 0.042919 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.79 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562466 ave 562466 max 562466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562466 Ave neighs/atom = 140.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194071816154, Press = 0.533476421769794 Setting up Verlet run ... Unit style : metal Current step : 1600000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1600000 -9036.382 -9036.382 -9180.1763 -9180.1763 278.17992 278.17992 93156.534 93156.534 -2794.2975 -2794.2975 1601000 -9039.9438 -9039.9438 -9178.3169 -9178.3169 267.69201 267.69201 93126.774 93126.774 970.50038 970.50038 Loop time of 19.4244 on 1 procs for 1000 steps with 4000 atoms Performance: 4.448 ns/day, 5.396 hours/ns, 51.482 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.198 | 19.198 | 19.198 | 0.0 | 98.83 Neigh | 0.013036 | 0.013036 | 0.013036 | 0.0 | 0.07 Comm | 0.043979 | 0.043979 | 0.043979 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.78 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562084 ave 562084 max 562084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562084 Ave neighs/atom = 140.521 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.194982186753, Press = 0.51919877497648 Setting up Verlet run ... Unit style : metal Current step : 1601000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1601000 -9039.9438 -9039.9438 -9178.3169 -9178.3169 267.69201 267.69201 93126.774 93126.774 970.50038 970.50038 1602000 -9037.3942 -9037.3942 -9179.6164 -9179.6164 275.13841 275.13841 93113.699 93113.699 -387.18928 -387.18928 Loop time of 19.8546 on 1 procs for 1000 steps with 4000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.366 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.639 | 19.639 | 19.639 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044089 | 0.044089 | 0.044089 | 0.0 | 0.22 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.77 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562264 ave 562264 max 562264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562264 Ave neighs/atom = 140.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194905120413, Press = 0.537511025908659 Setting up Verlet run ... Unit style : metal Current step : 1602000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1602000 -9037.3942 -9037.3942 -9179.6164 -9179.6164 275.13841 275.13841 93113.699 93113.699 -387.18928 -387.18928 1603000 -9041.7746 -9041.7746 -9182.8722 -9182.8722 272.96297 272.96297 93088.462 93088.462 465.41213 465.41213 Loop time of 19.1704 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.958 | 18.958 | 18.958 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043284 | 0.043284 | 0.043284 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.78 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562164 ave 562164 max 562164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562164 Ave neighs/atom = 140.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194858490281, Press = 0.529045489034284 Setting up Verlet run ... Unit style : metal Current step : 1603000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1603000 -9041.7746 -9041.7746 -9182.8722 -9182.8722 272.96297 272.96297 93088.462 93088.462 465.41213 465.41213 1604000 -9038.0973 -9038.0973 -9179.7173 -9179.7173 273.97338 273.97338 93157.337 93157.337 1684.8161 1684.8161 Loop time of 19.4375 on 1 procs for 1000 steps with 4000 atoms Performance: 4.445 ns/day, 5.399 hours/ns, 51.447 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.223 | 19.223 | 19.223 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043703 | 0.043703 | 0.043703 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1514 | 0.1514 | 0.1514 | 0.0 | 0.78 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562166 ave 562166 max 562166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562166 Ave neighs/atom = 140.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194381216594, Press = 0.532622405521549 Setting up Verlet run ... Unit style : metal Current step : 1604000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1604000 -9038.0973 -9038.0973 -9179.7173 -9179.7173 273.97338 273.97338 93157.337 93157.337 1684.8161 1684.8161 1605000 -9035.2231 -9035.2231 -9177.7318 -9177.7318 275.69281 275.69281 93119.846 93119.846 -3298.9446 -3298.9446 Loop time of 18.9393 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.729 | 18.729 | 18.729 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043084 | 0.043084 | 0.043084 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.79 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561966 ave 561966 max 561966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561966 Ave neighs/atom = 140.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19382337761, Press = 0.514715898987207 Setting up Verlet run ... Unit style : metal Current step : 1605000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1605000 -9035.2231 -9035.2231 -9177.7318 -9177.7318 275.69281 275.69281 93119.846 93119.846 -3298.9446 -3298.9446 1606000 -9038.8464 -9038.8464 -9178.9727 -9178.9727 271.08385 271.08385 93183.65 93183.65 -2831.3223 -2831.3223 Loop time of 19.3541 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.14 | 19.14 | 19.14 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043757 | 0.043757 | 0.043757 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.78 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562212 ave 562212 max 562212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562212 Ave neighs/atom = 140.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194171672429, Press = 0.524258750227865 Setting up Verlet run ... Unit style : metal Current step : 1606000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1606000 -9038.8464 -9038.8464 -9178.9727 -9178.9727 271.08385 271.08385 93183.65 93183.65 -2831.3223 -2831.3223 1607000 -9038.7206 -9038.7206 -9178.3679 -9178.3679 270.15715 270.15715 93152.258 93152.258 -461.35463 -461.35463 Loop time of 18.7847 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.235 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.575 | 18.575 | 18.575 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042439 | 0.042439 | 0.042439 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14851 | 0.14851 | 0.14851 | 0.0 | 0.79 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561652 ave 561652 max 561652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561652 Ave neighs/atom = 140.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195313925883, Press = 0.526287915568161 Setting up Verlet run ... Unit style : metal Current step : 1607000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1607000 -9038.7206 -9038.7206 -9178.3679 -9178.3679 270.15715 270.15715 93152.258 93152.258 -461.35463 -461.35463 1608000 -9036.5281 -9036.5281 -9180.5078 -9180.5078 278.53853 278.53853 93209.435 93209.435 2974.3545 2974.3545 Loop time of 19.0709 on 1 procs for 1000 steps with 4000 atoms Performance: 4.530 ns/day, 5.297 hours/ns, 52.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.858 | 18.858 | 18.858 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043386 | 0.043386 | 0.043386 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15043 | 0.15043 | 0.15043 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561826 ave 561826 max 561826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561826 Ave neighs/atom = 140.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195810409038, Press = 0.531271396249365 Setting up Verlet run ... Unit style : metal Current step : 1608000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1608000 -9036.5281 -9036.5281 -9180.5078 -9180.5078 278.53853 278.53853 93209.435 93209.435 2974.3545 2974.3545 1609000 -9038.1247 -9038.1247 -9178.5109 -9178.5109 271.58646 271.58646 93143.097 93143.097 1044.5623 1044.5623 Loop time of 19.5573 on 1 procs for 1000 steps with 4000 atoms Performance: 4.418 ns/day, 5.433 hours/ns, 51.132 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.343 | 19.343 | 19.343 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043962 | 0.043962 | 0.043962 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15144 | 0.15144 | 0.15144 | 0.0 | 0.77 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561484 ave 561484 max 561484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561484 Ave neighs/atom = 140.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196984844489, Press = 0.514423107043883 Setting up Verlet run ... Unit style : metal Current step : 1609000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1609000 -9038.1247 -9038.1247 -9178.5109 -9178.5109 271.58646 271.58646 93143.097 93143.097 1044.5623 1044.5623 1610000 -9037.2432 -9037.2432 -9178.1629 -9178.1629 272.61862 272.61862 93106.49 93106.49 -1949.5668 -1949.5668 Loop time of 19.9023 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.528 hours/ns, 50.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.686 | 19.686 | 19.686 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044226 | 0.044226 | 0.044226 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15254 | 0.15254 | 0.15254 | 0.0 | 0.77 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561722 ave 561722 max 561722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561722 Ave neighs/atom = 140.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197126757581, Press = 0.528174102418163 Setting up Verlet run ... Unit style : metal Current step : 1610000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1610000 -9037.2432 -9037.2432 -9178.1629 -9178.1629 272.61862 272.61862 93106.49 93106.49 -1949.5668 -1949.5668 1611000 -9041.5992 -9041.5992 -9180.5109 -9180.5109 268.73408 268.73408 93113.983 93113.983 -1324.7624 -1324.7624 Loop time of 18.9191 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.708 | 18.708 | 18.708 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043132 | 0.043132 | 0.043132 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.79 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562176 ave 562176 max 562176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562176 Ave neighs/atom = 140.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196833425273, Press = 0.529244000570297 Setting up Verlet run ... Unit style : metal Current step : 1611000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1611000 -9041.5992 -9041.5992 -9180.5109 -9180.5109 268.73408 268.73408 93113.983 93113.983 -1324.7624 -1324.7624 1612000 -9037.5889 -9037.5889 -9179.3955 -9179.3955 274.33449 274.33449 93108.595 93108.595 -170.52784 -170.52784 Loop time of 18.5329 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.958 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.325 | 18.325 | 18.325 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042644 | 0.042644 | 0.042644 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.79 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562284 ave 562284 max 562284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562284 Ave neighs/atom = 140.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196907996854, Press = 0.530792452256797 Setting up Verlet run ... Unit style : metal Current step : 1612000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1612000 -9037.5889 -9037.5889 -9179.3955 -9179.3955 274.33449 274.33449 93108.595 93108.595 -170.52784 -170.52784 1613000 -9042.7765 -9042.7765 -9184.0359 -9184.0359 273.27591 273.27591 93216.595 93216.595 -328.36165 -328.36165 Loop time of 19.2105 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.055 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.999 | 18.999 | 18.999 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042785 | 0.042785 | 0.042785 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.78 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562058 ave 562058 max 562058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562058 Ave neighs/atom = 140.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19631837561, Press = 0.519450130385875 Setting up Verlet run ... Unit style : metal Current step : 1613000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1613000 -9042.7765 -9042.7765 -9184.0359 -9184.0359 273.27591 273.27591 93216.595 93216.595 -328.36165 -328.36165 1614000 -9037.1758 -9037.1758 -9180.5203 -9180.5203 277.30966 277.30966 93119.371 93119.371 1575.1529 1575.1529 Loop time of 19.9568 on 1 procs for 1000 steps with 4000 atoms Performance: 4.329 ns/day, 5.544 hours/ns, 50.108 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.74 | 19.74 | 19.74 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04444 | 0.04444 | 0.04444 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.77 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561386 ave 561386 max 561386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561386 Ave neighs/atom = 140.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195392111364, Press = 0.52040059995252 Setting up Verlet run ... Unit style : metal Current step : 1614000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1614000 -9037.1758 -9037.1758 -9180.5203 -9180.5203 277.30966 277.30966 93119.371 93119.371 1575.1529 1575.1529 1615000 -9038.8707 -9038.8707 -9182.1159 -9182.1159 277.11745 277.11745 93115.495 93115.495 -35.970281 -35.970281 Loop time of 19.8865 on 1 procs for 1000 steps with 4000 atoms Performance: 4.345 ns/day, 5.524 hours/ns, 50.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.672 | 19.672 | 19.672 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043886 | 0.043886 | 0.043886 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15169 | 0.15169 | 0.15169 | 0.0 | 0.76 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561866 ave 561866 max 561866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561866 Ave neighs/atom = 140.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19505921966, Press = 0.522630777349776 Setting up Verlet run ... Unit style : metal Current step : 1615000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1615000 -9038.8707 -9038.8707 -9182.1159 -9182.1159 277.11745 277.11745 93115.495 93115.495 -35.970281 -35.970281 1616000 -9037.9751 -9037.9751 -9179.746 -9179.746 274.26551 274.26551 93089.489 93089.489 1003.8334 1003.8334 Loop time of 19.8391 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.405 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.624 | 19.624 | 19.624 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043975 | 0.043975 | 0.043975 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.77 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562248 ave 562248 max 562248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562248 Ave neighs/atom = 140.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194237641057, Press = 0.511241016450668 Setting up Verlet run ... Unit style : metal Current step : 1616000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1616000 -9037.9751 -9037.9751 -9179.746 -9179.746 274.26551 274.26551 93089.489 93089.489 1003.8334 1003.8334 1617000 -9040.6187 -9040.6187 -9180.9106 -9180.9106 271.40418 271.40418 93126.877 93126.877 1555.6886 1555.6886 Loop time of 19.0617 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.295 hours/ns, 52.461 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.851 | 18.851 | 18.851 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043103 | 0.043103 | 0.043103 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14913 | 0.14913 | 0.14913 | 0.0 | 0.78 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562320 ave 562320 max 562320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562320 Ave neighs/atom = 140.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193620059619, Press = 0.525896560782699 Setting up Verlet run ... Unit style : metal Current step : 1617000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1617000 -9040.6187 -9040.6187 -9180.9106 -9180.9106 271.40418 271.40418 93126.877 93126.877 1555.6886 1555.6886 1618000 -9037.3964 -9037.3964 -9180.997 -9180.997 277.80507 277.80507 93056.065 93056.065 2499.7221 2499.7221 Loop time of 19.5801 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.439 hours/ns, 51.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.352 | 19.352 | 19.352 | 0.0 | 98.83 Neigh | 0.013309 | 0.013309 | 0.013309 | 0.0 | 0.07 Comm | 0.043776 | 0.043776 | 0.043776 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15218 | 0.15218 | 0.15218 | 0.0 | 0.78 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561962 ave 561962 max 561962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561962 Ave neighs/atom = 140.49 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.192416740731, Press = 0.527294164438596 Setting up Verlet run ... Unit style : metal Current step : 1618000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1618000 -9037.3964 -9037.3964 -9180.997 -9180.997 277.80507 277.80507 93056.065 93056.065 2499.7221 2499.7221 1619000 -9039.5785 -9039.5785 -9178.8611 -9178.8611 269.45155 269.45155 93132.047 93132.047 1106.4234 1106.4234 Loop time of 19.3218 on 1 procs for 1000 steps with 4000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.109 | 19.109 | 19.109 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04358 | 0.04358 | 0.04358 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 0.78 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562548 ave 562548 max 562548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562548 Ave neighs/atom = 140.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192095702293, Press = 0.533615206476347 Setting up Verlet run ... Unit style : metal Current step : 1619000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1619000 -9039.5785 -9039.5785 -9178.8611 -9178.8611 269.45155 269.45155 93132.047 93132.047 1106.4234 1106.4234 1620000 -9040.1208 -9040.1208 -9181.0403 -9181.0403 272.6184 272.6184 93149.722 93149.722 139.67548 139.67548 Loop time of 19.3578 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.377 hours/ns, 51.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.145 | 19.145 | 19.145 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043399 | 0.043399 | 0.043399 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.78 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562018 ave 562018 max 562018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562018 Ave neighs/atom = 140.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192737818034, Press = 0.53871259480307 Setting up Verlet run ... Unit style : metal Current step : 1620000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1620000 -9040.1208 -9040.1208 -9181.0403 -9181.0403 272.6184 272.6184 93149.722 93149.722 139.67548 139.67548 1621000 -9031.3981 -9031.3981 -9177.5985 -9177.5985 282.83464 282.83464 93152.899 93152.899 -2495.5718 -2495.5718 Loop time of 19.342 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.373 hours/ns, 51.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.128 | 19.128 | 19.128 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04406 | 0.04406 | 0.04406 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.78 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561902 ave 561902 max 561902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561902 Ave neighs/atom = 140.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193339576723, Press = 0.538193423514074 Setting up Verlet run ... Unit style : metal Current step : 1621000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1621000 -9031.3981 -9031.3981 -9177.5985 -9177.5985 282.83464 282.83464 93152.899 93152.899 -2495.5718 -2495.5718 1622000 -9041.7014 -9041.7014 -9180.6929 -9180.6929 268.88856 268.88856 93087.451 93087.451 -588.64639 -588.64639 Loop time of 18.9256 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.714 | 18.714 | 18.714 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043179 | 0.043179 | 0.043179 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.79 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561880 ave 561880 max 561880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561880 Ave neighs/atom = 140.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193986815527, Press = 0.525587423397872 Setting up Verlet run ... Unit style : metal Current step : 1622000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1622000 -9041.7014 -9041.7014 -9180.6929 -9180.6929 268.88856 268.88856 93087.451 93087.451 -588.64639 -588.64639 1623000 -9040.5435 -9040.5435 -9180.6954 -9180.6954 271.13332 271.13332 93189.537 93189.537 2179.192 2179.192 Loop time of 18.7839 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.218 hours/ns, 53.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.574 | 18.574 | 18.574 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043022 | 0.043022 | 0.043022 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.79 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562080 ave 562080 max 562080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562080 Ave neighs/atom = 140.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193933198221, Press = 0.527552366319751 Setting up Verlet run ... Unit style : metal Current step : 1623000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1623000 -9040.5435 -9040.5435 -9180.6954 -9180.6954 271.13332 271.13332 93189.537 93189.537 2179.192 2179.192 1624000 -9038.4655 -9038.4655 -9177.943 -9177.943 269.8286 269.8286 93144.55 93144.55 -985.41734 -985.41734 Loop time of 18.754 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.209 hours/ns, 53.322 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.543 | 18.543 | 18.543 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04301 | 0.04301 | 0.04301 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14898 | 0.14898 | 0.14898 | 0.0 | 0.79 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561500 ave 561500 max 561500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561500 Ave neighs/atom = 140.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192739808458, Press = 0.507331286519857 Setting up Verlet run ... Unit style : metal Current step : 1624000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1624000 -9038.4655 -9038.4655 -9177.943 -9177.943 269.8286 269.8286 93144.55 93144.55 -985.41734 -985.41734 1625000 -9042.6739 -9042.6739 -9180.029 -9180.029 265.72266 265.72266 93121.149 93121.149 -1846.2497 -1846.2497 Loop time of 19.104 on 1 procs for 1000 steps with 4000 atoms Performance: 4.523 ns/day, 5.307 hours/ns, 52.345 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.893 | 18.893 | 18.893 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042883 | 0.042883 | 0.042883 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.78 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562044 ave 562044 max 562044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562044 Ave neighs/atom = 140.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192510323998, Press = 0.50816481860434 Setting up Verlet run ... Unit style : metal Current step : 1625000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1625000 -9042.6739 -9042.6739 -9180.029 -9180.029 265.72266 265.72266 93121.149 93121.149 -1846.2497 -1846.2497 1626000 -9037.7009 -9037.7009 -9180.5065 -9180.5065 276.26714 276.26714 93140.716 93140.716 497.93631 497.93631 Loop time of 19.2401 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.028 | 19.028 | 19.028 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 0.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.78 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562018 ave 562018 max 562018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562018 Ave neighs/atom = 140.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192460116673, Press = 0.518308400313606 Setting up Verlet run ... Unit style : metal Current step : 1626000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1626000 -9037.7009 -9037.7009 -9180.5065 -9180.5065 276.26714 276.26714 93140.716 93140.716 497.93631 497.93631 1627000 -9033.8968 -9033.8968 -9176.9495 -9176.9495 276.74527 276.74527 93111.547 93111.547 416.17366 416.17366 Loop time of 19.7922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.365 ns/day, 5.498 hours/ns, 50.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.576 | 19.576 | 19.576 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043823 | 0.043823 | 0.043823 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.153 | 0.153 | 0.153 | 0.0 | 0.77 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562160 ave 562160 max 562160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562160 Ave neighs/atom = 140.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192936007219, Press = 0.518200797107954 Setting up Verlet run ... Unit style : metal Current step : 1627000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1627000 -9033.8968 -9033.8968 -9176.9495 -9176.9495 276.74527 276.74527 93111.547 93111.547 416.17366 416.17366 1628000 -9036.3355 -9036.3355 -9177.1616 -9177.1616 272.43755 272.43755 93061.427 93061.427 1137.7332 1137.7332 Loop time of 19.6548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.396 ns/day, 5.460 hours/ns, 50.878 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.439 | 19.439 | 19.439 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043873 | 0.043873 | 0.043873 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.78 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562306 ave 562306 max 562306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562306 Ave neighs/atom = 140.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193096944452, Press = 0.52214435340841 Setting up Verlet run ... Unit style : metal Current step : 1628000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1628000 -9036.3355 -9036.3355 -9177.1616 -9177.1616 272.43755 272.43755 93061.427 93061.427 1137.7332 1137.7332 1629000 -9038.5082 -9038.5082 -9177.7439 -9177.7439 269.36102 269.36102 93046.34 93046.34 872.00923 872.00923 Loop time of 19.3405 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.372 hours/ns, 51.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.128 | 19.128 | 19.128 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043185 | 0.043185 | 0.043185 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15082 | 0.15082 | 0.15082 | 0.0 | 0.78 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562224 ave 562224 max 562224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562224 Ave neighs/atom = 140.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191984409216, Press = 0.51381772158607 Setting up Verlet run ... Unit style : metal Current step : 1629000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1629000 -9038.5082 -9038.5082 -9177.7439 -9177.7439 269.36102 269.36102 93046.34 93046.34 872.00923 872.00923 1630000 -9034.789 -9034.789 -9178.6468 -9178.6468 278.3026 278.3026 93095.762 93095.762 50.537999 50.537999 Loop time of 20.0852 on 1 procs for 1000 steps with 4000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.869 | 19.869 | 19.869 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044427 | 0.044427 | 0.044427 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15252 | 0.15252 | 0.15252 | 0.0 | 0.76 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562526 ave 562526 max 562526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562526 Ave neighs/atom = 140.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191661670373, Press = 0.515181741530019 Setting up Verlet run ... Unit style : metal Current step : 1630000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1630000 -9034.789 -9034.789 -9178.6468 -9178.6468 278.3026 278.3026 93095.762 93095.762 50.537999 50.537999 1631000 -9040.0135 -9040.0135 -9181.3421 -9181.3421 273.40994 273.40994 93212.032 93212.032 -879.5912 -879.5912 Loop time of 19.3656 on 1 procs for 1000 steps with 4000 atoms Performance: 4.462 ns/day, 5.379 hours/ns, 51.638 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.152 | 19.152 | 19.152 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043505 | 0.043505 | 0.043505 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562310 ave 562310 max 562310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562310 Ave neighs/atom = 140.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192189224832, Press = 0.497870833025401 Setting up Verlet run ... Unit style : metal Current step : 1631000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1631000 -9040.0135 -9040.0135 -9181.3421 -9181.3421 273.40994 273.40994 93212.032 93212.032 -879.5912 -879.5912 1632000 -9035.3968 -9035.3968 -9180.1454 -9180.1454 280.02604 280.02604 93107.569 93107.569 -1253.9593 -1253.9593 Loop time of 18.331 on 1 procs for 1000 steps with 4000 atoms Performance: 4.713 ns/day, 5.092 hours/ns, 54.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.123 | 18.123 | 18.123 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042711 | 0.042711 | 0.042711 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14722 | 0.14722 | 0.14722 | 0.0 | 0.80 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561432 ave 561432 max 561432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561432 Ave neighs/atom = 140.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193046860588, Press = 0.520420537814622 Setting up Verlet run ... Unit style : metal Current step : 1632000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1632000 -9035.3968 -9035.3968 -9180.1454 -9180.1454 280.02604 280.02604 93107.569 93107.569 -1253.9593 -1253.9593 1633000 -9042.6483 -9042.6483 -9182.5859 -9182.5859 270.71882 270.71882 93091.181 93091.181 1693.3514 1693.3514 Loop time of 19.21 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.056 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043586 | 0.043586 | 0.043586 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.78 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562368 ave 562368 max 562368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562368 Ave neighs/atom = 140.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192919929105, Press = 0.51146518708961 Setting up Verlet run ... Unit style : metal Current step : 1633000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1633000 -9042.6483 -9042.6483 -9182.5859 -9182.5859 270.71882 270.71882 93091.181 93091.181 1693.3514 1693.3514 1634000 -9034.3508 -9034.3508 -9174.0478 -9174.0478 270.25333 270.25333 93069.73 93069.73 83.411869 83.411869 Loop time of 19.2728 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.354 hours/ns, 51.887 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.061 | 19.061 | 19.061 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043155 | 0.043155 | 0.043155 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.78 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562286 ave 562286 max 562286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562286 Ave neighs/atom = 140.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192941177316, Press = 0.515841224592367 Setting up Verlet run ... Unit style : metal Current step : 1634000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1634000 -9034.3508 -9034.3508 -9174.0478 -9174.0478 270.25333 270.25333 93069.73 93069.73 83.411869 83.411869 1635000 -9039.2529 -9039.2529 -9181.5954 -9181.5954 275.37125 275.37125 93080.662 93080.662 1767.3352 1767.3352 Loop time of 19.5347 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.321 | 19.321 | 19.321 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043531 | 0.043531 | 0.043531 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.77 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562510 ave 562510 max 562510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562510 Ave neighs/atom = 140.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193716297431, Press = 0.50615914928154 Setting up Verlet run ... Unit style : metal Current step : 1635000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1635000 -9039.2529 -9039.2529 -9181.5954 -9181.5954 275.37125 275.37125 93080.662 93080.662 1767.3352 1767.3352 1636000 -9036.2259 -9036.2259 -9178.0573 -9178.0573 274.38259 274.38259 93183.26 93183.26 -2296.8774 -2296.8774 Loop time of 18.8229 on 1 procs for 1000 steps with 4000 atoms Performance: 4.590 ns/day, 5.229 hours/ns, 53.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.612 | 18.612 | 18.612 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043542 | 0.043542 | 0.043542 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 0.79 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562376 ave 562376 max 562376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562376 Ave neighs/atom = 140.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194645519689, Press = 0.497889820565895 Setting up Verlet run ... Unit style : metal Current step : 1636000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1636000 -9036.2259 -9036.2259 -9178.0573 -9178.0573 274.38259 274.38259 93183.26 93183.26 -2296.8774 -2296.8774 1637000 -9041.5828 -9041.5828 -9181.5696 -9181.5696 270.81402 270.81402 93083.291 93083.291 917.41152 917.41152 Loop time of 18.7021 on 1 procs for 1000 steps with 4000 atoms Performance: 4.620 ns/day, 5.195 hours/ns, 53.470 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.492 | 18.492 | 18.492 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042997 | 0.042997 | 0.042997 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14855 | 0.14855 | 0.14855 | 0.0 | 0.79 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561634 ave 561634 max 561634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561634 Ave neighs/atom = 140.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194651138557, Press = 0.520360307171578 Setting up Verlet run ... Unit style : metal Current step : 1637000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1637000 -9041.5828 -9041.5828 -9181.5696 -9181.5696 270.81402 270.81402 93083.291 93083.291 917.41152 917.41152 1638000 -9038.3473 -9038.3473 -9180.0582 -9180.0582 274.14928 274.14928 93079.749 93079.749 2197.0195 2197.0195 Loop time of 18.6409 on 1 procs for 1000 steps with 4000 atoms Performance: 4.635 ns/day, 5.178 hours/ns, 53.645 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.432 | 18.432 | 18.432 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042791 | 0.042791 | 0.042791 | 0.0 | 0.23 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.79 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562568 ave 562568 max 562568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562568 Ave neighs/atom = 140.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193936342677, Press = 0.51485244531172 Setting up Verlet run ... Unit style : metal Current step : 1638000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1638000 -9038.3473 -9038.3473 -9180.0582 -9180.0582 274.14928 274.14928 93079.749 93079.749 2197.0195 2197.0195 1639000 -9039.1702 -9039.1702 -9179.4475 -9179.4475 271.37606 271.37606 93137.918 93137.918 -1434.0579 -1434.0579 Loop time of 19.2169 on 1 procs for 1000 steps with 4000 atoms Performance: 4.496 ns/day, 5.338 hours/ns, 52.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.005 | 19.005 | 19.005 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043404 | 0.043404 | 0.043404 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.78 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562402 ave 562402 max 562402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562402 Ave neighs/atom = 140.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194915690926, Press = 0.512453279480877 Setting up Verlet run ... Unit style : metal Current step : 1639000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1639000 -9039.1702 -9039.1702 -9179.4475 -9179.4475 271.37606 271.37606 93137.918 93137.918 -1434.0579 -1434.0579 1640000 -9036.9986 -9036.9986 -9180.5819 -9180.5819 277.77147 277.77147 93152.106 93152.106 293.36865 293.36865 Loop time of 19.4033 on 1 procs for 1000 steps with 4000 atoms Performance: 4.453 ns/day, 5.390 hours/ns, 51.538 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.19 | 19.19 | 19.19 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043554 | 0.043554 | 0.043554 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.77 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562016 ave 562016 max 562016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562016 Ave neighs/atom = 140.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19458379898, Press = 0.508361841752718 Setting up Verlet run ... Unit style : metal Current step : 1640000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1640000 -9036.9986 -9036.9986 -9180.5819 -9180.5819 277.77147 277.77147 93152.106 93152.106 293.36865 293.36865 1641000 -9040.982 -9040.982 -9180.537 -9180.537 269.97868 269.97868 93103.684 93103.684 3848.297 3848.297 Loop time of 18.4417 on 1 procs for 1000 steps with 4000 atoms Performance: 4.685 ns/day, 5.123 hours/ns, 54.225 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.234 | 18.234 | 18.234 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042466 | 0.042466 | 0.042466 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14716 | 0.14716 | 0.14716 | 0.0 | 0.80 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561890 ave 561890 max 561890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561890 Ave neighs/atom = 140.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193437063456, Press = 0.525403194892956 Setting up Verlet run ... Unit style : metal Current step : 1641000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1641000 -9040.982 -9040.982 -9180.537 -9180.537 269.97868 269.97868 93103.684 93103.684 3848.297 3848.297 1642000 -9036.3437 -9036.3437 -9178.0916 -9178.0916 274.22078 274.22078 93114.673 93114.673 741.12754 741.12754 Loop time of 19.3574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.377 hours/ns, 51.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.145 | 19.145 | 19.145 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043584 | 0.043584 | 0.043584 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.78 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562152 ave 562152 max 562152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562152 Ave neighs/atom = 140.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193517564759, Press = 0.507282049436309 Setting up Verlet run ... Unit style : metal Current step : 1642000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1642000 -9036.3437 -9036.3437 -9178.0916 -9178.0916 274.22078 274.22078 93114.673 93114.673 741.12754 741.12754 1643000 -9039.963 -9039.963 -9181.0399 -9181.0399 272.92272 272.92272 93076.43 93076.43 1014.6275 1014.6275 Loop time of 19.8777 on 1 procs for 1000 steps with 4000 atoms Performance: 4.347 ns/day, 5.522 hours/ns, 50.308 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.662 | 19.662 | 19.662 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043918 | 0.043918 | 0.043918 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.77 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562366 ave 562366 max 562366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562366 Ave neighs/atom = 140.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194226528034, Press = 0.511249608997399 Setting up Verlet run ... Unit style : metal Current step : 1643000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1643000 -9039.963 -9039.963 -9181.0399 -9181.0399 272.92272 272.92272 93076.43 93076.43 1014.6275 1014.6275 1644000 -9031.2879 -9031.2879 -9175.5039 -9175.5039 278.99556 278.99556 93081.839 93081.839 243.32071 243.32071 Loop time of 19.1399 on 1 procs for 1000 steps with 4000 atoms Performance: 4.514 ns/day, 5.317 hours/ns, 52.247 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.927 | 18.927 | 18.927 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043673 | 0.043673 | 0.043673 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.78 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562456 ave 562456 max 562456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562456 Ave neighs/atom = 140.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194736143984, Press = 0.517684656395756 Setting up Verlet run ... Unit style : metal Current step : 1644000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1644000 -9031.2879 -9031.2879 -9175.5039 -9175.5039 278.99556 278.99556 93081.839 93081.839 243.32071 243.32071 1645000 -9041.2728 -9041.2728 -9179.9744 -9179.9744 268.32764 268.32764 93150.983 93150.983 -609.19553 -609.19553 Loop time of 19.2974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.477 ns/day, 5.360 hours/ns, 51.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.085 | 19.085 | 19.085 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043344 | 0.043344 | 0.043344 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.78 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562470 ave 562470 max 562470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562470 Ave neighs/atom = 140.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195339100396, Press = 0.503036083257743 Setting up Verlet run ... Unit style : metal Current step : 1645000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1645000 -9041.2728 -9041.2728 -9179.9744 -9179.9744 268.32764 268.32764 93150.983 93150.983 -609.19553 -609.19553 1646000 -9035.6486 -9035.6486 -9178.796 -9178.796 276.92837 276.92837 93112.828 93112.828 -2573.0465 -2573.0465 Loop time of 19.0188 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.579 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.807 | 18.807 | 18.807 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04324 | 0.04324 | 0.04324 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.79 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561966 ave 561966 max 561966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561966 Ave neighs/atom = 140.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195426520281, Press = 0.493921929470305 Setting up Verlet run ... Unit style : metal Current step : 1646000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1646000 -9035.6486 -9035.6486 -9178.796 -9178.796 276.92837 276.92837 93112.828 93112.828 -2573.0465 -2573.0465 1647000 -9040.8018 -9040.8018 -9182.9245 -9182.9245 274.94598 274.94598 93169.999 93169.999 217.80539 217.80539 Loop time of 19.0448 on 1 procs for 1000 steps with 4000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.831 | 18.831 | 18.831 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043486 | 0.043486 | 0.043486 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.79 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562270 ave 562270 max 562270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562270 Ave neighs/atom = 140.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196063341143, Press = 0.521814071222636 Setting up Verlet run ... Unit style : metal Current step : 1647000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1647000 -9040.8018 -9040.8018 -9182.9245 -9182.9245 274.94598 274.94598 93169.999 93169.999 217.80539 217.80539 1648000 -9040.3991 -9040.3991 -9180.8935 -9180.8935 271.79583 271.79583 93239.911 93239.911 -2181.4465 -2181.4465 Loop time of 19.9134 on 1 procs for 1000 steps with 4000 atoms Performance: 4.339 ns/day, 5.531 hours/ns, 50.217 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.697 | 19.697 | 19.697 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044212 | 0.044212 | 0.044212 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.77 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561746 ave 561746 max 561746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561746 Ave neighs/atom = 140.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196729548158, Press = 0.506374444762982 Setting up Verlet run ... Unit style : metal Current step : 1648000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1648000 -9040.3991 -9040.3991 -9180.8935 -9180.8935 271.79583 271.79583 93239.911 93239.911 -2181.4465 -2181.4465 1649000 -9039.3171 -9039.3171 -9179.6211 -9179.6211 271.42761 271.42761 93133.404 93133.404 3053.3697 3053.3697 Loop time of 19.2391 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.977 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.026 | 19.026 | 19.026 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043508 | 0.043508 | 0.043508 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.78 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561586 ave 561586 max 561586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561586 Ave neighs/atom = 140.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197388278915, Press = 0.49508674875374 Setting up Verlet run ... Unit style : metal Current step : 1649000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1649000 -9039.3171 -9039.3171 -9179.6211 -9179.6211 271.42761 271.42761 93133.404 93133.404 3053.3697 3053.3697 1650000 -9038.7553 -9038.7553 -9182.2858 -9182.2858 277.66944 277.66944 93113.868 93113.868 -1299.3135 -1299.3135 Loop time of 19.897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.527 hours/ns, 50.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.681 | 19.681 | 19.681 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043944 | 0.043944 | 0.043944 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.77 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562008 ave 562008 max 562008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562008 Ave neighs/atom = 140.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19729375101, Press = 0.505853965028601 Setting up Verlet run ... Unit style : metal Current step : 1650000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1650000 -9038.7553 -9038.7553 -9182.2858 -9182.2858 277.66944 277.66944 93113.868 93113.868 -1299.3135 -1299.3135 1651000 -9040.2647 -9040.2647 -9180.0643 -9180.0643 270.45185 270.45185 93171.747 93171.747 -2071.9769 -2071.9769 Loop time of 19.8922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.343 ns/day, 5.526 hours/ns, 50.271 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.676 | 19.676 | 19.676 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044197 | 0.044197 | 0.044197 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15313 | 0.15313 | 0.15313 | 0.0 | 0.77 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562402 ave 562402 max 562402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562402 Ave neighs/atom = 140.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197790320391, Press = 0.508874401945179 Setting up Verlet run ... Unit style : metal Current step : 1651000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1651000 -9040.2647 -9040.2647 -9180.0643 -9180.0643 270.45185 270.45185 93171.747 93171.747 -2071.9769 -2071.9769 1652000 -9035.251 -9035.251 -9176.8211 -9176.8211 273.87705 273.87705 93216.264 93216.264 -1635.8111 -1635.8111 Loop time of 20.4396 on 1 procs for 1000 steps with 4000 atoms Performance: 4.227 ns/day, 5.678 hours/ns, 48.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.22 | 20.22 | 20.22 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044436 | 0.044436 | 0.044436 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15559 | 0.15559 | 0.15559 | 0.0 | 0.76 Other | | 0.0194 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561892 ave 561892 max 561892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561892 Ave neighs/atom = 140.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198685720154, Press = 0.488787457481486 Setting up Verlet run ... Unit style : metal Current step : 1652000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1652000 -9035.251 -9035.251 -9176.8211 -9176.8211 273.87705 273.87705 93216.264 93216.264 -1635.8111 -1635.8111 1653000 -9039.5701 -9039.5701 -9177.8496 -9177.8496 267.51098 267.51098 93042.982 93042.982 2359.6892 2359.6892 Loop time of 19.0653 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.296 hours/ns, 52.451 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.854 | 18.854 | 18.854 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043066 | 0.043066 | 0.043066 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.78 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561472 ave 561472 max 561472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561472 Ave neighs/atom = 140.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198885518774, Press = 0.483702594275186 Setting up Verlet run ... Unit style : metal Current step : 1653000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1653000 -9039.5701 -9039.5701 -9177.8496 -9177.8496 267.51098 267.51098 93042.982 93042.982 2359.6892 2359.6892 1654000 -9036.3645 -9036.3645 -9177.2847 -9177.2847 272.6198 272.6198 93093.896 93093.896 2164.4583 2164.4583 Loop time of 19.667 on 1 procs for 1000 steps with 4000 atoms Performance: 4.393 ns/day, 5.463 hours/ns, 50.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.449 | 19.449 | 19.449 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046748 | 0.046748 | 0.046748 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15172 | 0.15172 | 0.15172 | 0.0 | 0.77 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562454 ave 562454 max 562454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562454 Ave neighs/atom = 140.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20000782597, Press = 0.513051756981228 Setting up Verlet run ... Unit style : metal Current step : 1654000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1654000 -9036.3645 -9036.3645 -9177.2847 -9177.2847 272.6198 272.6198 93093.896 93093.896 2164.4583 2164.4583 1655000 -9037.0117 -9037.0117 -9179.1968 -9179.1968 275.06669 275.06669 93123.424 93123.424 436.42326 436.42326 Loop time of 18.922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.566 ns/day, 5.256 hours/ns, 52.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.711 | 18.711 | 18.711 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043128 | 0.043128 | 0.043128 | 0.0 | 0.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.79 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562154 ave 562154 max 562154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562154 Ave neighs/atom = 140.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200342851537, Press = 0.512682289709155 Setting up Verlet run ... Unit style : metal Current step : 1655000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1655000 -9037.0117 -9037.0117 -9179.1968 -9179.1968 275.06669 275.06669 93123.424 93123.424 436.42326 436.42326 1656000 -9038.9299 -9038.9299 -9179.6324 -9179.6324 272.19853 272.19853 93081.31 93081.31 1507.2475 1507.2475 Loop time of 19.4898 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.275 | 19.275 | 19.275 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043937 | 0.043937 | 0.043937 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.78 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562410 ave 562410 max 562410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562410 Ave neighs/atom = 140.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20050874976, Press = 0.508310741925957 Setting up Verlet run ... Unit style : metal Current step : 1656000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1656000 -9038.9299 -9038.9299 -9179.6324 -9179.6324 272.19853 272.19853 93081.31 93081.31 1507.2475 1507.2475 1657000 -9042.5625 -9042.5625 -9183.5893 -9183.5893 272.82584 272.82584 93136.203 93136.203 246.16698 246.16698 Loop time of 18.3068 on 1 procs for 1000 steps with 4000 atoms Performance: 4.720 ns/day, 5.085 hours/ns, 54.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.086 | 18.086 | 18.086 | 0.0 | 98.79 Neigh | 0.013154 | 0.013154 | 0.013154 | 0.0 | 0.07 Comm | 0.042516 | 0.042516 | 0.042516 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.80 Other | | 0.01816 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561576 ave 561576 max 561576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561576 Ave neighs/atom = 140.394 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.199443253961, Press = 0.514639999593964 Setting up Verlet run ... Unit style : metal Current step : 1657000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1657000 -9042.5625 -9042.5625 -9183.5893 -9183.5893 272.82584 272.82584 93136.203 93136.203 246.16698 246.16698 1658000 -9039.9984 -9039.9984 -9179.9276 -9179.9276 270.70256 270.70256 93206.151 93206.151 -466.7105 -466.7105 Loop time of 18.6509 on 1 procs for 1000 steps with 4000 atoms Performance: 4.632 ns/day, 5.181 hours/ns, 53.617 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.442 | 18.442 | 18.442 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042692 | 0.042692 | 0.042692 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.79 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562208 ave 562208 max 562208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562208 Ave neighs/atom = 140.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199740389998, Press = 0.49957220835689 Setting up Verlet run ... Unit style : metal Current step : 1658000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1658000 -9039.9984 -9039.9984 -9179.9276 -9179.9276 270.70256 270.70256 93206.151 93206.151 -466.7105 -466.7105 1659000 -9035.1911 -9035.1911 -9176.588 -9176.588 273.542 273.542 93091.118 93091.118 644.19356 644.19356 Loop time of 19.8885 on 1 procs for 1000 steps with 4000 atoms Performance: 4.344 ns/day, 5.525 hours/ns, 50.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.672 | 19.672 | 19.672 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044147 | 0.044147 | 0.044147 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.77 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561782 ave 561782 max 561782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561782 Ave neighs/atom = 140.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20013943747, Press = 0.511417579957404 Setting up Verlet run ... Unit style : metal Current step : 1659000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1659000 -9035.1911 -9035.1911 -9176.588 -9176.588 273.542 273.542 93091.118 93091.118 644.19356 644.19356 1660000 -9042.5965 -9042.5965 -9182.4054 -9182.4054 270.46983 270.46983 93012.534 93012.534 1213.2314 1213.2314 Loop time of 19.9377 on 1 procs for 1000 steps with 4000 atoms Performance: 4.334 ns/day, 5.538 hours/ns, 50.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.721 | 19.721 | 19.721 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044193 | 0.044193 | 0.044193 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15325 | 0.15325 | 0.15325 | 0.0 | 0.77 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562424 ave 562424 max 562424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562424 Ave neighs/atom = 140.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199916263569, Press = 0.509305925108418 Setting up Verlet run ... Unit style : metal Current step : 1660000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1660000 -9042.5965 -9042.5965 -9182.4054 -9182.4054 270.46983 270.46983 93012.534 93012.534 1213.2314 1213.2314 1661000 -9036.5244 -9036.5244 -9177.6796 -9177.6796 273.0744 273.0744 93143.985 93143.985 -329.76304 -329.76304 Loop time of 18.9866 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.274 hours/ns, 52.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.775 | 18.775 | 18.775 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043185 | 0.043185 | 0.043185 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.79 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562792 ave 562792 max 562792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562792 Ave neighs/atom = 140.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198912469301, Press = 0.505804493114504 Setting up Verlet run ... Unit style : metal Current step : 1661000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1661000 -9036.5244 -9036.5244 -9177.6796 -9177.6796 273.0744 273.0744 93143.985 93143.985 -329.76304 -329.76304 1662000 -9039.8053 -9039.8053 -9183.4359 -9183.4359 277.86313 277.86313 93185.459 93185.459 -794.0403 -794.0403 Loop time of 19.4368 on 1 procs for 1000 steps with 4000 atoms Performance: 4.445 ns/day, 5.399 hours/ns, 51.449 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.223 | 19.223 | 19.223 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043815 | 0.043815 | 0.043815 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562134 ave 562134 max 562134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562134 Ave neighs/atom = 140.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198589499585, Press = 0.494788584263531 Setting up Verlet run ... Unit style : metal Current step : 1662000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1662000 -9039.8053 -9039.8053 -9183.4359 -9183.4359 277.86313 277.86313 93185.459 93185.459 -794.0403 -794.0403 1663000 -9036.4364 -9036.4364 -9178.4263 -9178.4263 274.68912 274.68912 93225.163 93225.163 -2489.3469 -2489.3469 Loop time of 18.4361 on 1 procs for 1000 steps with 4000 atoms Performance: 4.686 ns/day, 5.121 hours/ns, 54.241 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.228 | 18.228 | 18.228 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042319 | 0.042319 | 0.042319 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14762 | 0.14762 | 0.14762 | 0.0 | 0.80 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561456 ave 561456 max 561456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561456 Ave neighs/atom = 140.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198222274998, Press = 0.486051583623679 Setting up Verlet run ... Unit style : metal Current step : 1663000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1663000 -9036.4364 -9036.4364 -9178.4263 -9178.4263 274.68912 274.68912 93225.163 93225.163 -2489.3469 -2489.3469 1664000 -9039.9406 -9039.9406 -9181.3088 -9181.3088 273.48641 273.48641 93126.04 93126.04 92.421565 92.421565 Loop time of 19.7293 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.480 hours/ns, 50.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.513 | 19.513 | 19.513 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044113 | 0.044113 | 0.044113 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15237 | 0.15237 | 0.15237 | 0.0 | 0.77 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561278 ave 561278 max 561278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561278 Ave neighs/atom = 140.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197918164575, Press = 0.497439205825727 Setting up Verlet run ... Unit style : metal Current step : 1664000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1664000 -9039.9406 -9039.9406 -9181.3088 -9181.3088 273.48641 273.48641 93126.04 93126.04 92.421565 92.421565 1665000 -9041.1891 -9041.1891 -9179.2424 -9179.2424 267.07349 267.07349 93135.55 93135.55 1980.925 1980.925 Loop time of 19.3941 on 1 procs for 1000 steps with 4000 atoms Performance: 4.455 ns/day, 5.387 hours/ns, 51.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.18 | 19.18 | 19.18 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044039 | 0.044039 | 0.044039 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15095 | 0.15095 | 0.15095 | 0.0 | 0.78 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562170 ave 562170 max 562170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562170 Ave neighs/atom = 140.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197624760313, Press = 0.48884926179432 Setting up Verlet run ... Unit style : metal Current step : 1665000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1665000 -9041.1891 -9041.1891 -9179.2424 -9179.2424 267.07349 267.07349 93135.55 93135.55 1980.925 1980.925 1666000 -9038.3948 -9038.3948 -9182.4864 -9182.4864 278.75509 278.75509 93177.978 93177.978 -2075.6758 -2075.6758 Loop time of 19.9946 on 1 procs for 1000 steps with 4000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.778 | 19.778 | 19.778 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045058 | 0.045058 | 0.045058 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15278 | 0.15278 | 0.15278 | 0.0 | 0.76 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561944 ave 561944 max 561944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561944 Ave neighs/atom = 140.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197236829995, Press = 0.495939745602855 Setting up Verlet run ... Unit style : metal Current step : 1666000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1666000 -9038.3948 -9038.3948 -9182.4864 -9182.4864 278.75509 278.75509 93177.978 93177.978 -2075.6758 -2075.6758 1667000 -9040.2753 -9040.2753 -9179.7945 -9179.7945 269.90928 269.90928 93168.708 93168.708 -224.73384 -224.73384 Loop time of 19.6987 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.484 | 19.484 | 19.484 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043951 | 0.043951 | 0.043951 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.77 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561590 ave 561590 max 561590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561590 Ave neighs/atom = 140.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197485135481, Press = 0.496093098562881 Setting up Verlet run ... Unit style : metal Current step : 1667000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1667000 -9040.2753 -9040.2753 -9179.7945 -9179.7945 269.90928 269.90928 93168.708 93168.708 -224.73384 -224.73384 1668000 -9035.2429 -9035.2429 -9178.7311 -9178.7311 277.58756 277.58756 93163.246 93163.246 67.052887 67.052887 Loop time of 19.382 on 1 procs for 1000 steps with 4000 atoms Performance: 4.458 ns/day, 5.384 hours/ns, 51.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.169 | 19.169 | 19.169 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043501 | 0.043501 | 0.043501 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.78 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562120 ave 562120 max 562120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562120 Ave neighs/atom = 140.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197236425925, Press = 0.496960936639654 Setting up Verlet run ... Unit style : metal Current step : 1668000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1668000 -9035.2429 -9035.2429 -9178.7311 -9178.7311 277.58756 277.58756 93163.246 93163.246 67.052887 67.052887 1669000 -9040.1461 -9040.1461 -9177.7951 -9177.7951 266.29134 266.29134 93190.26 93190.26 -1138.021 -1138.021 Loop time of 18.6286 on 1 procs for 1000 steps with 4000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.681 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.419 | 18.419 | 18.419 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04307 | 0.04307 | 0.04307 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.80 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562042 ave 562042 max 562042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562042 Ave neighs/atom = 140.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197350931116, Press = 0.50760042678112 Setting up Verlet run ... Unit style : metal Current step : 1669000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1669000 -9040.1461 -9040.1461 -9177.7951 -9177.7951 266.29134 266.29134 93190.26 93190.26 -1138.021 -1138.021 1670000 -9037.2521 -9037.2521 -9180.6184 -9180.6184 277.35172 277.35172 93152.398 93152.398 59.950049 59.950049 Loop time of 20.0199 on 1 procs for 1000 steps with 4000 atoms Performance: 4.316 ns/day, 5.561 hours/ns, 49.950 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.803 | 19.803 | 19.803 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04417 | 0.04417 | 0.04417 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.77 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561868 ave 561868 max 561868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561868 Ave neighs/atom = 140.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197313258915, Press = 0.494677535124982 Setting up Verlet run ... Unit style : metal Current step : 1670000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1670000 -9037.2521 -9037.2521 -9180.6184 -9180.6184 277.35172 277.35172 93152.398 93152.398 59.950049 59.950049 1671000 -9039.7958 -9039.7958 -9181.6509 -9181.6509 274.42843 274.42843 93250.445 93250.445 1064.3179 1064.3179 Loop time of 19.6553 on 1 procs for 1000 steps with 4000 atoms Performance: 4.396 ns/day, 5.460 hours/ns, 50.877 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.44 | 19.44 | 19.44 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043998 | 0.043998 | 0.043998 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15156 | 0.15156 | 0.15156 | 0.0 | 0.77 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561894 ave 561894 max 561894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561894 Ave neighs/atom = 140.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197466383501, Press = 0.482542616025518 Setting up Verlet run ... Unit style : metal Current step : 1671000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1671000 -9039.7958 -9039.7958 -9181.6509 -9181.6509 274.42843 274.42843 93250.445 93250.445 1064.3179 1064.3179 1672000 -9035.0245 -9035.0245 -9176.809 -9176.809 274.2917 274.2917 93183.744 93183.744 -1295.3744 -1295.3744 Loop time of 19.4511 on 1 procs for 1000 steps with 4000 atoms Performance: 4.442 ns/day, 5.403 hours/ns, 51.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.238 | 19.238 | 19.238 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043971 | 0.043971 | 0.043971 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.77 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561476 ave 561476 max 561476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561476 Ave neighs/atom = 140.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197656601813, Press = 0.496001610846668 Setting up Verlet run ... Unit style : metal Current step : 1672000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1672000 -9035.0245 -9035.0245 -9176.809 -9176.809 274.2917 274.2917 93183.744 93183.744 -1295.3744 -1295.3744 1673000 -9040.151 -9040.151 -9181.1785 -9181.1785 272.82728 272.82728 93205.556 93205.556 -2336.672 -2336.672 Loop time of 19.4031 on 1 procs for 1000 steps with 4000 atoms Performance: 4.453 ns/day, 5.390 hours/ns, 51.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.189 | 19.189 | 19.189 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043758 | 0.043758 | 0.043758 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.78 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561712 ave 561712 max 561712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561712 Ave neighs/atom = 140.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198269998787, Press = 0.492596627645632 Setting up Verlet run ... Unit style : metal Current step : 1673000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1673000 -9040.151 -9040.151 -9181.1785 -9181.1785 272.82728 272.82728 93205.556 93205.556 -2336.672 -2336.672 1674000 -9037.7718 -9037.7718 -9179.6187 -9179.6187 274.41247 274.41247 93219.673 93219.673 -2808.8552 -2808.8552 Loop time of 18.908 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.252 hours/ns, 52.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.695 | 18.695 | 18.695 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043333 | 0.043333 | 0.043333 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.80 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561650 ave 561650 max 561650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561650 Ave neighs/atom = 140.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198530311226, Press = 0.486472945470548 Setting up Verlet run ... Unit style : metal Current step : 1674000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1674000 -9037.7718 -9037.7718 -9179.6187 -9179.6187 274.41247 274.41247 93219.673 93219.673 -2808.8552 -2808.8552 1675000 -9042.3459 -9042.3459 -9180.5798 -9180.5798 267.42293 267.42293 93121.497 93121.497 -781.94803 -781.94803 Loop time of 19.1884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.115 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.957 | 18.957 | 18.957 | 0.0 | 98.79 Neigh | 0.019072 | 0.019072 | 0.019072 | 0.0 | 0.10 Comm | 0.04373 | 0.04373 | 0.04373 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.78 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561866 ave 561866 max 561866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561866 Ave neighs/atom = 140.466 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198876030483, Press = 0.490013786578516 Setting up Verlet run ... Unit style : metal Current step : 1675000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1675000 -9042.3459 -9042.3459 -9180.5798 -9180.5798 267.42293 267.42293 93121.497 93121.497 -781.94803 -781.94803 1676000 -9039.7157 -9039.7157 -9181.0036 -9181.0036 273.33099 273.33099 93191.056 93191.056 1230.9302 1230.9302 Loop time of 18.6011 on 1 procs for 1000 steps with 4000 atoms Performance: 4.645 ns/day, 5.167 hours/ns, 53.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.391 | 18.391 | 18.391 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042741 | 0.042741 | 0.042741 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14832 | 0.14832 | 0.14832 | 0.0 | 0.80 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562242 ave 562242 max 562242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562242 Ave neighs/atom = 140.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198746150828, Press = 0.504286926690863 Setting up Verlet run ... Unit style : metal Current step : 1676000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1676000 -9039.7157 -9039.7157 -9181.0036 -9181.0036 273.33099 273.33099 93191.056 93191.056 1230.9302 1230.9302 1677000 -9037.799 -9037.799 -9182.7708 -9182.7708 280.45774 280.45774 93198.862 93198.862 -2551.8075 -2551.8075 Loop time of 19.0548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.534 ns/day, 5.293 hours/ns, 52.480 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.843 | 18.843 | 18.843 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043496 | 0.043496 | 0.043496 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.79 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561810 ave 561810 max 561810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561810 Ave neighs/atom = 140.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197691413504, Press = 0.504604199561034 Setting up Verlet run ... Unit style : metal Current step : 1677000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1677000 -9037.799 -9037.799 -9182.7708 -9182.7708 280.45774 280.45774 93198.862 93198.862 -2551.8075 -2551.8075 1678000 -9040.5606 -9040.5606 -9179.354 -9179.354 268.50518 268.50518 93156.584 93156.584 -2344.1801 -2344.1801 Loop time of 18.5854 on 1 procs for 1000 steps with 4000 atoms Performance: 4.649 ns/day, 5.163 hours/ns, 53.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.376 | 18.376 | 18.376 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042592 | 0.042592 | 0.042592 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.80 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561410 ave 561410 max 561410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561410 Ave neighs/atom = 140.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197782777056, Press = 0.502233539775873 Setting up Verlet run ... Unit style : metal Current step : 1678000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1678000 -9040.5606 -9040.5606 -9179.354 -9179.354 268.50518 268.50518 93156.584 93156.584 -2344.1801 -2344.1801 1679000 -9037.0813 -9037.0813 -9180.4984 -9180.4984 277.45002 277.45002 93202.039 93202.039 -947.28674 -947.28674 Loop time of 18.828 on 1 procs for 1000 steps with 4000 atoms Performance: 4.589 ns/day, 5.230 hours/ns, 53.112 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.617 | 18.617 | 18.617 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043254 | 0.043254 | 0.043254 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.79 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561942 ave 561942 max 561942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561942 Ave neighs/atom = 140.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197599574984, Press = 0.480403210262021 Setting up Verlet run ... Unit style : metal Current step : 1679000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1679000 -9037.0813 -9037.0813 -9180.4984 -9180.4984 277.45002 277.45002 93202.039 93202.039 -947.28674 -947.28674 1680000 -9039.8618 -9039.8618 -9180.0306 -9180.0306 271.16615 271.16615 93105.58 93105.58 -221.95669 -221.95669 Loop time of 18.9761 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.766 | 18.766 | 18.766 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043305 | 0.043305 | 0.043305 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14866 | 0.14866 | 0.14866 | 0.0 | 0.78 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561626 ave 561626 max 561626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561626 Ave neighs/atom = 140.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198607261593, Press = 0.471521466478223 Setting up Verlet run ... Unit style : metal Current step : 1680000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1680000 -9039.8618 -9039.8618 -9180.0306 -9180.0306 271.16615 271.16615 93105.58 93105.58 -221.95669 -221.95669 1681000 -9035.3126 -9035.3126 -9178.9215 -9178.9215 277.82122 277.82122 93216.54 93216.54 -4375.3321 -4375.3321 Loop time of 19.4909 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.277 | 19.277 | 19.277 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04366 | 0.04366 | 0.04366 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.78 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562020 ave 562020 max 562020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562020 Ave neighs/atom = 140.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19892968948, Press = 0.476319063878161 Setting up Verlet run ... Unit style : metal Current step : 1681000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1681000 -9035.3126 -9035.3126 -9178.9215 -9178.9215 277.82122 277.82122 93216.54 93216.54 -4375.3321 -4375.3321 1682000 -9041.2091 -9041.2091 -9180.6534 -9180.6534 269.76455 269.76455 93062.437 93062.437 3280.504 3280.504 Loop time of 18.883 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.672 | 18.672 | 18.672 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043198 | 0.043198 | 0.043198 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.79 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561190 ave 561190 max 561190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561190 Ave neighs/atom = 140.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19937980516, Press = 0.489890537694855 Setting up Verlet run ... Unit style : metal Current step : 1682000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1682000 -9041.2091 -9041.2091 -9180.6534 -9180.6534 269.76455 269.76455 93062.437 93062.437 3280.504 3280.504 1683000 -9042.0564 -9042.0564 -9182.3881 -9182.3881 271.48118 271.48118 93156.449 93156.449 -111.52 -111.52 Loop time of 19.3614 on 1 procs for 1000 steps with 4000 atoms Performance: 4.462 ns/day, 5.378 hours/ns, 51.649 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.149 | 19.149 | 19.149 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043401 | 0.043401 | 0.043401 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.78 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562618 ave 562618 max 562618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562618 Ave neighs/atom = 140.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199196065655, Press = 0.470402432343924 Setting up Verlet run ... Unit style : metal Current step : 1683000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1683000 -9042.0564 -9042.0564 -9182.3881 -9182.3881 271.48118 271.48118 93156.449 93156.449 -111.52 -111.52 1684000 -9036.5715 -9036.5715 -9179.5084 -9179.5084 276.5211 276.5211 93114.6 93114.6 1136.1438 1136.1438 Loop time of 19.7113 on 1 procs for 1000 steps with 4000 atoms Performance: 4.383 ns/day, 5.475 hours/ns, 50.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.496 | 19.496 | 19.496 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043505 | 0.043505 | 0.043505 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.77 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561934 ave 561934 max 561934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561934 Ave neighs/atom = 140.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198985806746, Press = 0.495767965508189 Setting up Verlet run ... Unit style : metal Current step : 1684000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1684000 -9036.5715 -9036.5715 -9179.5084 -9179.5084 276.5211 276.5211 93114.6 93114.6 1136.1438 1136.1438 1685000 -9041.9971 -9041.9971 -9180.8529 -9180.8529 268.62596 268.62596 93189.202 93189.202 -1058.5124 -1058.5124 Loop time of 19.8503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.353 ns/day, 5.514 hours/ns, 50.377 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.634 | 19.634 | 19.634 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044311 | 0.044311 | 0.044311 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.77 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561850 ave 561850 max 561850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561850 Ave neighs/atom = 140.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198695415338, Press = 0.487299294442717 Setting up Verlet run ... Unit style : metal Current step : 1685000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1685000 -9041.9971 -9041.9971 -9180.8529 -9180.8529 268.62596 268.62596 93189.202 93189.202 -1058.5124 -1058.5124 1686000 -9039.6192 -9039.6192 -9180.5801 -9180.5801 272.69846 272.69846 93164.329 93164.329 -1563.6318 -1563.6318 Loop time of 19.1149 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.310 hours/ns, 52.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.903 | 18.903 | 18.903 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043255 | 0.043255 | 0.043255 | 0.0 | 0.23 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.78 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561770 ave 561770 max 561770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561770 Ave neighs/atom = 140.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199123807362, Press = 0.50003277863895 Setting up Verlet run ... Unit style : metal Current step : 1686000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1686000 -9039.6192 -9039.6192 -9180.5801 -9180.5801 272.69846 272.69846 93164.329 93164.329 -1563.6318 -1563.6318 1687000 -9038.1481 -9038.1481 -9180.3269 -9180.3269 275.05448 275.05448 93183.962 93183.962 1586.4526 1586.4526 Loop time of 19.9045 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.529 hours/ns, 50.240 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.671 | 19.671 | 19.671 | 0.0 | 98.83 Neigh | 0.017947 | 0.017947 | 0.017947 | 0.0 | 0.09 Comm | 0.04405 | 0.04405 | 0.04405 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.77 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561782 ave 561782 max 561782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561782 Ave neighs/atom = 140.446 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198946512425, Press = 0.491742390942578 Setting up Verlet run ... Unit style : metal Current step : 1687000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1687000 -9038.1481 -9038.1481 -9180.3269 -9180.3269 275.05448 275.05448 93183.962 93183.962 1586.4526 1586.4526 1688000 -9038.866 -9038.866 -9180.8149 -9180.8149 274.60974 274.60974 93111.223 93111.223 2186.8504 2186.8504 Loop time of 19.4057 on 1 procs for 1000 steps with 4000 atoms Performance: 4.452 ns/day, 5.390 hours/ns, 51.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.193 | 19.193 | 19.193 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043597 | 0.043597 | 0.043597 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15046 | 0.15046 | 0.15046 | 0.0 | 0.78 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561588 ave 561588 max 561588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561588 Ave neighs/atom = 140.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198679956623, Press = 0.495229522316311 Setting up Verlet run ... Unit style : metal Current step : 1688000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1688000 -9038.866 -9038.866 -9180.8149 -9180.8149 274.60974 274.60974 93111.223 93111.223 2186.8504 2186.8504 1689000 -9042.5608 -9042.5608 -9181.7113 -9181.7113 269.19596 269.19596 93121.822 93121.822 120.58596 120.58596 Loop time of 19.2657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.352 hours/ns, 51.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.053 | 19.053 | 19.053 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043529 | 0.043529 | 0.043529 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.78 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562028 ave 562028 max 562028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562028 Ave neighs/atom = 140.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19866927904, Press = 0.487249884561717 Setting up Verlet run ... Unit style : metal Current step : 1689000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1689000 -9042.5608 -9042.5608 -9181.7113 -9181.7113 269.19596 269.19596 93121.822 93121.822 120.58596 120.58596 1690000 -9040.8202 -9040.8202 -9180.4705 -9180.4705 270.1631 270.1631 93178.323 93178.323 -1216.2647 -1216.2647 Loop time of 20.213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.274 ns/day, 5.615 hours/ns, 49.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.996 | 19.996 | 19.996 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044327 | 0.044327 | 0.044327 | 0.0 | 0.22 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.76 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562014 ave 562014 max 562014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562014 Ave neighs/atom = 140.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198785054779, Press = 0.477171929782633 Setting up Verlet run ... Unit style : metal Current step : 1690000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1690000 -9040.8202 -9040.8202 -9180.4705 -9180.4705 270.1631 270.1631 93178.323 93178.323 -1216.2647 -1216.2647 1691000 -9041.1047 -9041.1047 -9179.7504 -9179.7504 268.21946 268.21946 93132.259 93132.259 308.84641 308.84641 Loop time of 18.7938 on 1 procs for 1000 steps with 4000 atoms Performance: 4.597 ns/day, 5.220 hours/ns, 53.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042555 | 0.042555 | 0.042555 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.79 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561454 ave 561454 max 561454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561454 Ave neighs/atom = 140.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197480575264, Press = 0.466927002850234 Setting up Verlet run ... Unit style : metal Current step : 1691000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1691000 -9041.1047 -9041.1047 -9179.7504 -9179.7504 268.21946 268.21946 93132.259 93132.259 308.84641 308.84641 1692000 -9037.4122 -9037.4122 -9179.7988 -9179.7988 275.45653 275.45653 93169.882 93169.882 -1640.7069 -1640.7069 Loop time of 18.4672 on 1 procs for 1000 steps with 4000 atoms Performance: 4.679 ns/day, 5.130 hours/ns, 54.150 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.259 | 18.259 | 18.259 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042738 | 0.042738 | 0.042738 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14709 | 0.14709 | 0.14709 | 0.0 | 0.80 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561908 ave 561908 max 561908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561908 Ave neighs/atom = 140.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19799585614, Press = 0.486926696673057 Setting up Verlet run ... Unit style : metal Current step : 1692000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1692000 -9037.4122 -9037.4122 -9179.7988 -9179.7988 275.45653 275.45653 93169.882 93169.882 -1640.7069 -1640.7069 1693000 -9042.2398 -9042.2398 -9182.0977 -9182.0977 270.56467 270.56467 93197.696 93197.696 667.71508 667.71508 Loop time of 18.7805 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.217 hours/ns, 53.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.571 | 18.571 | 18.571 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042979 | 0.042979 | 0.042979 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.79 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561678 ave 561678 max 561678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561678 Ave neighs/atom = 140.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198348921277, Press = 0.485477015794002 Setting up Verlet run ... Unit style : metal Current step : 1693000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1693000 -9042.2398 -9042.2398 -9182.0977 -9182.0977 270.56467 270.56467 93197.696 93197.696 667.71508 667.71508 1694000 -9039.3864 -9039.3864 -9180.0561 -9180.0561 272.1351 272.1351 93138.088 93138.088 -66.144987 -66.144987 Loop time of 19.4275 on 1 procs for 1000 steps with 4000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.473 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.215 | 19.215 | 19.215 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043472 | 0.043472 | 0.043472 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15035 | 0.15035 | 0.15035 | 0.0 | 0.77 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561448 ave 561448 max 561448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561448 Ave neighs/atom = 140.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198288607834, Press = 0.500864176365645 Setting up Verlet run ... Unit style : metal Current step : 1694000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1694000 -9039.3864 -9039.3864 -9180.0561 -9180.0561 272.1351 272.1351 93138.088 93138.088 -66.144987 -66.144987 1695000 -9040.4739 -9040.4739 -9181.8895 -9181.8895 273.57795 273.57795 93191.145 93191.145 -655.96336 -655.96336 Loop time of 19.5631 on 1 procs for 1000 steps with 4000 atoms Performance: 4.416 ns/day, 5.434 hours/ns, 51.117 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.349 | 19.349 | 19.349 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043882 | 0.043882 | 0.043882 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.77 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562012 ave 562012 max 562012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562012 Ave neighs/atom = 140.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197275505716, Press = 0.476737841133421 Setting up Verlet run ... Unit style : metal Current step : 1695000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1695000 -9040.4739 -9040.4739 -9181.8895 -9181.8895 273.57795 273.57795 93191.145 93191.145 -655.96336 -655.96336 1696000 -9043.4603 -9043.4603 -9181.7037 -9181.7037 267.44125 267.44125 93262.987 93262.987 -1949.0486 -1949.0486 Loop time of 19.6796 on 1 procs for 1000 steps with 4000 atoms Performance: 4.390 ns/day, 5.467 hours/ns, 50.814 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.453 | 19.453 | 19.453 | 0.0 | 98.85 Neigh | 0.013238 | 0.013238 | 0.013238 | 0.0 | 0.07 Comm | 0.043679 | 0.043679 | 0.043679 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.77 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561274 ave 561274 max 561274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561274 Ave neighs/atom = 140.319 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.196866531095, Press = 0.495160514972768 Setting up Verlet run ... Unit style : metal Current step : 1696000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1696000 -9043.4603 -9043.4603 -9181.7037 -9181.7037 267.44125 267.44125 93262.987 93262.987 -1949.0486 -1949.0486 1697000 -9037.7678 -9037.7678 -9179.9094 -9179.9094 274.98265 274.98265 93148.314 93148.314 -2658.4448 -2658.4448 Loop time of 19.1507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.512 ns/day, 5.320 hours/ns, 52.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.939 | 18.939 | 18.939 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043093 | 0.043093 | 0.043093 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.78 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561026 ave 561026 max 561026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561026 Ave neighs/atom = 140.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197218209764, Press = 0.471843039248071 Setting up Verlet run ... Unit style : metal Current step : 1697000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1697000 -9037.7678 -9037.7678 -9179.9094 -9179.9094 274.98265 274.98265 93148.314 93148.314 -2658.4448 -2658.4448 1698000 -9041.9622 -9041.9622 -9180.5758 -9180.5758 268.15734 268.15734 93134.203 93134.203 2077.5114 2077.5114 Loop time of 19.2393 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.977 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.026 | 19.026 | 19.026 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043394 | 0.043394 | 0.043394 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.78 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561766 ave 561766 max 561766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561766 Ave neighs/atom = 140.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198080635601, Press = 0.499362849459959 Setting up Verlet run ... Unit style : metal Current step : 1698000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1698000 -9041.9622 -9041.9622 -9180.5758 -9180.5758 268.15734 268.15734 93134.203 93134.203 2077.5114 2077.5114 1699000 -9039.2249 -9039.2249 -9180.5405 -9180.5405 273.38456 273.38456 93206.431 93206.431 -305.97073 -305.97073 Loop time of 19.1912 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.979 | 18.979 | 18.979 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04353 | 0.04353 | 0.04353 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.78 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562004 ave 562004 max 562004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562004 Ave neighs/atom = 140.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197704681513, Press = 0.484166913060054 Setting up Verlet run ... Unit style : metal Current step : 1699000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1699000 -9039.2249 -9039.2249 -9180.5405 -9180.5405 273.38456 273.38456 93206.431 93206.431 -305.97073 -305.97073 1700000 -9040.7565 -9040.7565 -9180.9378 -9180.9378 271.19015 271.19015 93186.584 93186.584 167.74435 167.74435 Loop time of 19.3053 on 1 procs for 1000 steps with 4000 atoms Performance: 4.475 ns/day, 5.363 hours/ns, 51.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.093 | 19.093 | 19.093 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043146 | 0.043146 | 0.043146 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.78 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561260 ave 561260 max 561260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561260 Ave neighs/atom = 140.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197393765414, Press = 0.466157482424944 Setting up Verlet run ... Unit style : metal Current step : 1700000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1700000 -9040.7565 -9040.7565 -9180.9378 -9180.9378 271.19015 271.19015 93186.584 93186.584 167.74435 167.74435 1701000 -9043.4223 -9043.4223 -9184.4866 -9184.4866 272.89829 272.89829 93172.412 93172.412 -1299.9478 -1299.9478 Loop time of 19.0413 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.518 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.829 | 18.829 | 18.829 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043298 | 0.043298 | 0.043298 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 0.79 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561272 ave 561272 max 561272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561272 Ave neighs/atom = 140.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196410103757, Press = 0.476505934668069 Setting up Verlet run ... Unit style : metal Current step : 1701000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1701000 -9043.4223 -9043.4223 -9184.4866 -9184.4866 272.89829 272.89829 93172.412 93172.412 -1299.9478 -1299.9478 1702000 -9039.4239 -9039.4239 -9179.0855 -9179.0855 270.18476 270.18476 93157.705 93157.705 4492.3988 4492.3988 Loop time of 18.4825 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.134 hours/ns, 54.105 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.273 | 18.273 | 18.273 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042567 | 0.042567 | 0.042567 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14785 | 0.14785 | 0.14785 | 0.0 | 0.80 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561584 ave 561584 max 561584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561584 Ave neighs/atom = 140.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195534910426, Press = 0.496297523205951 Setting up Verlet run ... Unit style : metal Current step : 1702000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1702000 -9039.4239 -9039.4239 -9179.0855 -9179.0855 270.18476 270.18476 93157.705 93157.705 4492.3988 4492.3988 1703000 -9042.9091 -9042.9091 -9183.3137 -9183.3137 271.62232 271.62232 93128.401 93128.401 298.38488 298.38488 Loop time of 19.3286 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.103 | 19.103 | 19.103 | 0.0 | 98.83 Neigh | 0.013279 | 0.013279 | 0.013279 | 0.0 | 0.07 Comm | 0.043552 | 0.043552 | 0.043552 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.78 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561964 ave 561964 max 561964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561964 Ave neighs/atom = 140.491 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.195381746143, Press = 0.484127902292558 Setting up Verlet run ... Unit style : metal Current step : 1703000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1703000 -9042.9091 -9042.9091 -9183.3137 -9183.3137 271.62232 271.62232 93128.401 93128.401 298.38488 298.38488 1704000 -9041.791 -9041.791 -9182.4993 -9182.4993 272.20976 272.20976 93200.603 93200.603 -699.12694 -699.12694 Loop time of 20.0112 on 1 procs for 1000 steps with 4000 atoms Performance: 4.318 ns/day, 5.559 hours/ns, 49.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.794 | 19.794 | 19.794 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044304 | 0.044304 | 0.044304 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15329 | 0.15329 | 0.15329 | 0.0 | 0.77 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562022 ave 562022 max 562022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562022 Ave neighs/atom = 140.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196007887277, Press = 0.470356504056175 Setting up Verlet run ... Unit style : metal Current step : 1704000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1704000 -9041.791 -9041.791 -9182.4993 -9182.4993 272.20976 272.20976 93200.603 93200.603 -699.12694 -699.12694 1705000 -9044.8499 -9044.8499 -9183.2189 -9183.2189 267.68438 267.68438 93142.04 93142.04 -1685.0888 -1685.0888 Loop time of 18.6043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.396 | 18.396 | 18.396 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042723 | 0.042723 | 0.042723 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14741 | 0.14741 | 0.14741 | 0.0 | 0.79 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561232 ave 561232 max 561232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561232 Ave neighs/atom = 140.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196304522725, Press = 0.486085819517664 Setting up Verlet run ... Unit style : metal Current step : 1705000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1705000 -9044.8499 -9044.8499 -9183.2189 -9183.2189 267.68438 267.68438 93142.04 93142.04 -1685.0888 -1685.0888 1706000 -9040.3 -9040.3 -9181.6341 -9181.6341 273.42042 273.42042 93173.902 93173.902 1300.9258 1300.9258 Loop time of 20.0921 on 1 procs for 1000 steps with 4000 atoms Performance: 4.300 ns/day, 5.581 hours/ns, 49.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.875 | 19.875 | 19.875 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04411 | 0.04411 | 0.04411 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.76 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561954 ave 561954 max 561954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561954 Ave neighs/atom = 140.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195566914168, Press = 0.481383398527212 Setting up Verlet run ... Unit style : metal Current step : 1706000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1706000 -9040.3 -9040.3 -9181.6341 -9181.6341 273.42042 273.42042 93173.902 93173.902 1300.9258 1300.9258 1707000 -9038.5919 -9038.5919 -9182.3502 -9182.3502 278.11004 278.11004 93163.029 93163.029 614.92278 614.92278 Loop time of 19.2581 on 1 procs for 1000 steps with 4000 atoms Performance: 4.486 ns/day, 5.349 hours/ns, 51.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.046 | 19.046 | 19.046 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043127 | 0.043127 | 0.043127 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.78 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561482 ave 561482 max 561482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561482 Ave neighs/atom = 140.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196421950207, Press = 0.497719741303547 Setting up Verlet run ... Unit style : metal Current step : 1707000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1707000 -9038.5919 -9038.5919 -9182.3502 -9182.3502 278.11004 278.11004 93163.029 93163.029 614.92278 614.92278 1708000 -9042.0562 -9042.0562 -9181.931 -9181.931 270.5973 270.5973 93116.512 93116.512 1624.3731 1624.3731 Loop time of 19.2341 on 1 procs for 1000 steps with 4000 atoms Performance: 4.492 ns/day, 5.343 hours/ns, 51.991 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.021 | 19.021 | 19.021 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043546 | 0.043546 | 0.043546 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.78 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561786 ave 561786 max 561786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561786 Ave neighs/atom = 140.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196367619411, Press = 0.486914923084879 Setting up Verlet run ... Unit style : metal Current step : 1708000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1708000 -9042.0562 -9042.0562 -9181.931 -9181.931 270.5973 270.5973 93116.512 93116.512 1624.3731 1624.3731 1709000 -9038.2796 -9038.2796 -9182.0179 -9182.0179 278.0714 278.0714 93154.651 93154.651 -321.26077 -321.26077 Loop time of 19.2143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.497 ns/day, 5.337 hours/ns, 52.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.002 | 19.002 | 19.002 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043503 | 0.043503 | 0.043503 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.78 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562294 ave 562294 max 562294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562294 Ave neighs/atom = 140.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196624497933, Press = 0.481094016779096 Setting up Verlet run ... Unit style : metal Current step : 1709000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1709000 -9038.2796 -9038.2796 -9182.0179 -9182.0179 278.0714 278.0714 93154.651 93154.651 -321.26077 -321.26077 1710000 -9040.9753 -9040.9753 -9183.3708 -9183.3708 275.47367 275.47367 93113.832 93113.832 284.24187 284.24187 Loop time of 18.9663 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.268 hours/ns, 52.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.754 | 18.754 | 18.754 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043259 | 0.043259 | 0.043259 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.79 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561932 ave 561932 max 561932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561932 Ave neighs/atom = 140.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196939300638, Press = 0.480943611658441 Setting up Verlet run ... Unit style : metal Current step : 1710000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1710000 -9040.9753 -9040.9753 -9183.3708 -9183.3708 275.47367 275.47367 93113.832 93113.832 284.24187 284.24187 1711000 -9042.1031 -9042.1031 -9183.6443 -9183.6443 273.82106 273.82106 93207.343 93207.343 -3582.9851 -3582.9851 Loop time of 18.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.191 hours/ns, 53.515 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.477 | 18.477 | 18.477 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042506 | 0.042506 | 0.042506 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14811 | 0.14811 | 0.14811 | 0.0 | 0.79 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562070 ave 562070 max 562070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562070 Ave neighs/atom = 140.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196401266246, Press = 0.48679390703322 Setting up Verlet run ... Unit style : metal Current step : 1711000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1711000 -9042.1031 -9042.1031 -9183.6443 -9183.6443 273.82106 273.82106 93207.343 93207.343 -3582.9851 -3582.9851 1712000 -9039.6608 -9039.6608 -9183.1737 -9183.1737 277.63544 277.63544 93163.181 93163.181 413.97193 413.97193 Loop time of 19.5117 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.298 | 19.298 | 19.298 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043893 | 0.043893 | 0.043893 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15094 | 0.15094 | 0.15094 | 0.0 | 0.77 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561312 ave 561312 max 561312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561312 Ave neighs/atom = 140.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19592606857, Press = 0.506277821489472 Setting up Verlet run ... Unit style : metal Current step : 1712000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1712000 -9039.6608 -9039.6608 -9183.1737 -9183.1737 277.63544 277.63544 93163.181 93163.181 413.97193 413.97193 1713000 -9040.0997 -9040.0997 -9181.8706 -9181.8706 274.26535 274.26535 93138.619 93138.619 -814.32347 -814.32347 Loop time of 19.285 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.072 | 19.072 | 19.072 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043277 | 0.043277 | 0.043277 | 0.0 | 0.22 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15082 | 0.15082 | 0.15082 | 0.0 | 0.78 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562008 ave 562008 max 562008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562008 Ave neighs/atom = 140.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195830833628, Press = 0.484424521062781 Setting up Verlet run ... Unit style : metal Current step : 1713000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1713000 -9040.0997 -9040.0997 -9181.8706 -9181.8706 274.26535 274.26535 93138.619 93138.619 -814.32347 -814.32347 1714000 -9041.3967 -9041.3967 -9181.8984 -9181.8984 271.81002 271.81002 93210.622 93210.622 -2704.8403 -2704.8403 Loop time of 18.9382 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.803 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.727 | 18.727 | 18.727 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043344 | 0.043344 | 0.043344 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.79 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561986 ave 561986 max 561986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561986 Ave neighs/atom = 140.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196880320495, Press = 0.482488670302691 Setting up Verlet run ... Unit style : metal Current step : 1714000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1714000 -9041.3967 -9041.3967 -9181.8984 -9181.8984 271.81002 271.81002 93210.622 93210.622 -2704.8403 -2704.8403 1715000 -9037.9019 -9037.9019 -9181.1353 -9181.1353 277.09476 277.09476 93092.68 93092.68 588.84933 588.84933 Loop time of 18.8245 on 1 procs for 1000 steps with 4000 atoms Performance: 4.590 ns/day, 5.229 hours/ns, 53.122 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.595 | 18.595 | 18.595 | 0.0 | 98.78 Neigh | 0.018673 | 0.018673 | 0.018673 | 0.0 | 0.10 Comm | 0.042997 | 0.042997 | 0.042997 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.79 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561642 ave 561642 max 561642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561642 Ave neighs/atom = 140.411 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.197145457424, Press = 0.492284366349774 Setting up Verlet run ... Unit style : metal Current step : 1715000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1715000 -9037.9019 -9037.9019 -9181.1353 -9181.1353 277.09476 277.09476 93092.68 93092.68 588.84933 588.84933 1716000 -9044.3206 -9044.3206 -9183.2546 -9183.2546 268.77733 268.77733 93211.508 93211.508 -4155.5029 -4155.5029 Loop time of 18.9192 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.709 | 18.709 | 18.709 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042657 | 0.042657 | 0.042657 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.79 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562210 ave 562210 max 562210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562210 Ave neighs/atom = 140.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197968379604, Press = 0.479912369925353 Setting up Verlet run ... Unit style : metal Current step : 1716000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1716000 -9044.3206 -9044.3206 -9183.2546 -9183.2546 268.77733 268.77733 93211.508 93211.508 -4155.5029 -4155.5029 1717000 -9035.5024 -9035.5024 -9176.8671 -9176.8671 273.47961 273.47961 93176.223 93176.223 -1276.0088 -1276.0088 Loop time of 19.3435 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.373 hours/ns, 51.697 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.118 | 19.118 | 19.118 | 0.0 | 98.83 Neigh | 0.01334 | 0.01334 | 0.01334 | 0.0 | 0.07 Comm | 0.043166 | 0.043166 | 0.043166 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.78 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561506 ave 561506 max 561506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561506 Ave neighs/atom = 140.376 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198306913146, Press = 0.486442391054312 Setting up Verlet run ... Unit style : metal Current step : 1717000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1717000 -9035.5024 -9035.5024 -9176.8671 -9176.8671 273.47961 273.47961 93176.223 93176.223 -1276.0088 -1276.0088 1718000 -9043.3893 -9043.3893 -9181.4862 -9181.4862 267.15784 267.15784 93163.272 93163.272 877.49387 877.49387 Loop time of 19.2553 on 1 procs for 1000 steps with 4000 atoms Performance: 4.487 ns/day, 5.349 hours/ns, 51.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.041 | 19.041 | 19.041 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044529 | 0.044529 | 0.044529 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.78 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561444 ave 561444 max 561444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561444 Ave neighs/atom = 140.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198778025056, Press = 0.483337833197252 Setting up Verlet run ... Unit style : metal Current step : 1718000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1718000 -9043.3893 -9043.3893 -9181.4862 -9181.4862 267.15784 267.15784 93163.272 93163.272 877.49387 877.49387 1719000 -9038.7265 -9038.7265 -9183.1389 -9183.1389 279.37556 279.37556 93191.913 93191.913 -1471.7893 -1471.7893 Loop time of 19.3934 on 1 procs for 1000 steps with 4000 atoms Performance: 4.455 ns/day, 5.387 hours/ns, 51.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.162 | 19.162 | 19.162 | 0.0 | 98.81 Neigh | 0.018272 | 0.018272 | 0.018272 | 0.0 | 0.09 Comm | 0.043505 | 0.043505 | 0.043505 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.78 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561202 ave 561202 max 561202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561202 Ave neighs/atom = 140.3 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.19907560002, Press = 0.479492168023252 Setting up Verlet run ... Unit style : metal Current step : 1719000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1719000 -9038.7265 -9038.7265 -9183.1389 -9183.1389 279.37556 279.37556 93191.913 93191.913 -1471.7893 -1471.7893 1720000 -9041.361 -9041.361 -9183.2066 -9183.2066 274.40997 274.40997 93071.823 93071.823 3417.2923 3417.2923 Loop time of 19.7592 on 1 procs for 1000 steps with 4000 atoms Performance: 4.373 ns/day, 5.489 hours/ns, 50.609 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.543 | 19.543 | 19.543 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043866 | 0.043866 | 0.043866 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.78 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561322 ave 561322 max 561322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561322 Ave neighs/atom = 140.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199570274567, Press = 0.489645593086081 Setting up Verlet run ... Unit style : metal Current step : 1720000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1720000 -9041.361 -9041.361 -9183.2066 -9183.2066 274.40997 274.40997 93071.823 93071.823 3417.2923 3417.2923 1721000 -9044.6562 -9044.6562 -9184.7641 -9184.7641 271.04825 271.04825 93135.588 93135.588 866.42353 866.42353 Loop time of 19.9146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.339 ns/day, 5.532 hours/ns, 50.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.699 | 19.699 | 19.699 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044217 | 0.044217 | 0.044217 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15265 | 0.15265 | 0.15265 | 0.0 | 0.77 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562284 ave 562284 max 562284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562284 Ave neighs/atom = 140.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200256755386, Press = 0.494507818156507 Setting up Verlet run ... Unit style : metal Current step : 1721000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1721000 -9044.6562 -9044.6562 -9184.7641 -9184.7641 271.04825 271.04825 93135.588 93135.588 866.42353 866.42353 1722000 -9040.7132 -9040.7132 -9183.0979 -9183.0979 275.45276 275.45276 93226.309 93226.309 -3618.7254 -3618.7254 Loop time of 18.8872 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.677 | 18.677 | 18.677 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042845 | 0.042845 | 0.042845 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 0.79 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561798 ave 561798 max 561798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561798 Ave neighs/atom = 140.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200188973753, Press = 0.4837991080313 Setting up Verlet run ... Unit style : metal Current step : 1722000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1722000 -9040.7132 -9040.7132 -9183.0979 -9183.0979 275.45276 275.45276 93226.309 93226.309 -3618.7254 -3618.7254 1723000 -9044.2303 -9044.2303 -9183.5781 -9183.5781 269.5778 269.5778 93169.097 93169.097 -541.4879 -541.4879 Loop time of 19.7005 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.485 | 19.485 | 19.485 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044 | 0.044 | 0.044 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15208 | 0.15208 | 0.15208 | 0.0 | 0.77 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561222 ave 561222 max 561222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561222 Ave neighs/atom = 140.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20056633636, Press = 0.493528536727508 Setting up Verlet run ... Unit style : metal Current step : 1723000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1723000 -9044.2303 -9044.2303 -9183.5781 -9183.5781 269.5778 269.5778 93169.097 93169.097 -541.4879 -541.4879 1724000 -9037.5655 -9037.5655 -9181.3798 -9181.3798 278.21862 278.21862 93230.022 93230.022 -1565.3893 -1565.3893 Loop time of 18.6096 on 1 procs for 1000 steps with 4000 atoms Performance: 4.643 ns/day, 5.169 hours/ns, 53.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.4 | 18.4 | 18.4 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042788 | 0.042788 | 0.042788 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.80 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561464 ave 561464 max 561464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561464 Ave neighs/atom = 140.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201379185233, Press = 0.486352001574763 Setting up Verlet run ... Unit style : metal Current step : 1724000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1724000 -9037.5655 -9037.5655 -9181.3798 -9181.3798 278.21862 278.21862 93230.022 93230.022 -1565.3893 -1565.3893 1725000 -9040.6008 -9040.6008 -9179.8269 -9179.8269 269.34233 269.34233 93239.127 93239.127 -1164.9164 -1164.9164 Loop time of 19.2683 on 1 procs for 1000 steps with 4000 atoms Performance: 4.484 ns/day, 5.352 hours/ns, 51.899 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.056 | 19.056 | 19.056 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043334 | 0.043334 | 0.043334 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.78 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561100 ave 561100 max 561100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561100 Ave neighs/atom = 140.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201251062635, Press = 0.482909120847122 Setting up Verlet run ... Unit style : metal Current step : 1725000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1725000 -9040.6008 -9040.6008 -9179.8269 -9179.8269 269.34233 269.34233 93239.127 93239.127 -1164.9164 -1164.9164 1726000 -9046.9983 -9046.9983 -9187.838 -9187.838 272.46398 272.46398 93160.007 93160.007 -210.29056 -210.29056 Loop time of 19.1289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.314 hours/ns, 52.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.918 | 18.918 | 18.918 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04296 | 0.04296 | 0.04296 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14942 | 0.14942 | 0.14942 | 0.0 | 0.78 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560896 ave 560896 max 560896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560896 Ave neighs/atom = 140.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200781986254, Press = 0.49574707756311 Setting up Verlet run ... Unit style : metal Current step : 1726000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1726000 -9046.9983 -9046.9983 -9187.838 -9187.838 272.46398 272.46398 93160.007 93160.007 -210.29056 -210.29056 1727000 -9041.6955 -9041.6955 -9185.1533 -9185.1533 277.52882 277.52882 93264.416 93264.416 1877.0563 1877.0563 Loop time of 19.2422 on 1 procs for 1000 steps with 4000 atoms Performance: 4.490 ns/day, 5.345 hours/ns, 51.969 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.03 | 19.03 | 19.03 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043105 | 0.043105 | 0.043105 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.78 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561786 ave 561786 max 561786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561786 Ave neighs/atom = 140.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199839733842, Press = 0.493592342349834 Setting up Verlet run ... Unit style : metal Current step : 1727000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1727000 -9041.6955 -9041.6955 -9185.1533 -9185.1533 277.52882 277.52882 93264.416 93264.416 1877.0563 1877.0563 1728000 -9046.5125 -9046.5125 -9183.9851 -9183.9851 265.9502 265.9502 93234.889 93234.889 -1517.4774 -1517.4774 Loop time of 18.7635 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.212 hours/ns, 53.295 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.554 | 18.554 | 18.554 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042543 | 0.042543 | 0.042543 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.79 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561048 ave 561048 max 561048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561048 Ave neighs/atom = 140.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199648157832, Press = 0.491719863736063 Setting up Verlet run ... Unit style : metal Current step : 1728000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1728000 -9046.5125 -9046.5125 -9183.9851 -9183.9851 265.9502 265.9502 93234.889 93234.889 -1517.4774 -1517.4774 1729000 -9041.5321 -9041.5321 -9183.9608 -9183.9608 275.53789 275.53789 93174.27 93174.27 398.48381 398.48381 Loop time of 19.0427 on 1 procs for 1000 steps with 4000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.514 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.831 | 18.831 | 18.831 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043192 | 0.043192 | 0.043192 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.78 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561158 ave 561158 max 561158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561158 Ave neighs/atom = 140.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199546591006, Press = 0.488669829289092 Setting up Verlet run ... Unit style : metal Current step : 1729000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1729000 -9041.5321 -9041.5321 -9183.9608 -9183.9608 275.53789 275.53789 93174.27 93174.27 398.48381 398.48381 1730000 -9044.3254 -9044.3254 -9184.9372 -9184.9372 272.02304 272.02304 93231.579 93231.579 2850.3337 2850.3337 Loop time of 19.3995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.389 hours/ns, 51.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.187 | 19.187 | 19.187 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043491 | 0.043491 | 0.043491 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15042 | 0.15042 | 0.15042 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561630 ave 561630 max 561630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561630 Ave neighs/atom = 140.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199727674444, Press = 0.500299423753541 Setting up Verlet run ... Unit style : metal Current step : 1730000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1730000 -9044.3254 -9044.3254 -9184.9372 -9184.9372 272.02304 272.02304 93231.579 93231.579 2850.3337 2850.3337 1731000 -9041.9659 -9041.9659 -9183.0351 -9183.0351 272.9079 272.9079 93309.234 93309.234 -3395.2105 -3395.2105 Loop time of 19.3358 on 1 procs for 1000 steps with 4000 atoms Performance: 4.468 ns/day, 5.371 hours/ns, 51.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.123 | 19.123 | 19.123 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043645 | 0.043645 | 0.043645 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 0.78 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561426 ave 561426 max 561426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561426 Ave neighs/atom = 140.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200076235943, Press = 0.482057625439121 Setting up Verlet run ... Unit style : metal Current step : 1731000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1731000 -9041.9659 -9041.9659 -9183.0351 -9183.0351 272.9079 272.9079 93309.234 93309.234 -3395.2105 -3395.2105 1732000 -9045.0874 -9045.0874 -9184.3056 -9184.3056 269.32708 269.32708 93242.533 93242.533 3115.4832 3115.4832 Loop time of 19.5803 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.439 hours/ns, 51.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.366 | 19.366 | 19.366 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043802 | 0.043802 | 0.043802 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.77 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560924 ave 560924 max 560924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560924 Ave neighs/atom = 140.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200239102752, Press = 0.49383399412392 Setting up Verlet run ... Unit style : metal Current step : 1732000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1732000 -9045.0874 -9045.0874 -9184.3056 -9184.3056 269.32708 269.32708 93242.533 93242.533 3115.4832 3115.4832 1733000 -9039.8159 -9039.8159 -9182.9199 -9182.9199 276.84435 276.84435 93259.179 93259.179 1721.5747 1721.5747 Loop time of 19.5097 on 1 procs for 1000 steps with 4000 atoms Performance: 4.429 ns/day, 5.419 hours/ns, 51.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.296 | 19.296 | 19.296 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043823 | 0.043823 | 0.043823 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15129 | 0.15129 | 0.15129 | 0.0 | 0.78 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561176 ave 561176 max 561176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561176 Ave neighs/atom = 140.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200920034285, Press = 0.486817585694619 Setting up Verlet run ... Unit style : metal Current step : 1733000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1733000 -9039.8159 -9039.8159 -9182.9199 -9182.9199 276.84435 276.84435 93259.179 93259.179 1721.5747 1721.5747 1734000 -9043.3927 -9043.3927 -9185.1756 -9185.1756 274.28862 274.28862 93243.043 93243.043 -1194.8383 -1194.8383 Loop time of 18.9964 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.785 | 18.785 | 18.785 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043076 | 0.043076 | 0.043076 | 0.0 | 0.23 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.79 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561144 ave 561144 max 561144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561144 Ave neighs/atom = 140.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20119090701, Press = 0.488413500024212 Setting up Verlet run ... Unit style : metal Current step : 1734000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1734000 -9043.3927 -9043.3927 -9185.1756 -9185.1756 274.28862 274.28862 93243.043 93243.043 -1194.8383 -1194.8383 1735000 -9041.6575 -9041.6575 -9184.482 -9184.482 276.3036 276.3036 93177.248 93177.248 3558.3822 3558.3822 Loop time of 18.6814 on 1 procs for 1000 steps with 4000 atoms Performance: 4.625 ns/day, 5.189 hours/ns, 53.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.459 | 18.459 | 18.459 | 0.0 | 98.81 Neigh | 0.01326 | 0.01326 | 0.01326 | 0.0 | 0.07 Comm | 0.042736 | 0.042736 | 0.042736 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14782 | 0.14782 | 0.14782 | 0.0 | 0.79 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560582 ave 560582 max 560582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560582 Ave neighs/atom = 140.145 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.200754089627, Press = 0.490271324297424 Setting up Verlet run ... Unit style : metal Current step : 1735000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1735000 -9041.6575 -9041.6575 -9184.482 -9184.482 276.3036 276.3036 93177.248 93177.248 3558.3822 3558.3822 1736000 -9045.3067 -9045.3067 -9187.4352 -9187.4352 274.95721 274.95721 93274.016 93274.016 -876.0379 -876.0379 Loop time of 19.1925 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.104 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.98 | 18.98 | 18.98 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044298 | 0.044298 | 0.044298 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.78 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561542 ave 561542 max 561542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561542 Ave neighs/atom = 140.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201267928206, Press = 0.487783813979981 Setting up Verlet run ... Unit style : metal Current step : 1736000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1736000 -9045.3067 -9045.3067 -9187.4352 -9187.4352 274.95721 274.95721 93274.016 93274.016 -876.0379 -876.0379 1737000 -9041.011 -9041.011 -9182.6958 -9182.6958 274.09878 274.09878 93358.412 93358.412 -263.58171 -263.58171 Loop time of 20.2759 on 1 procs for 1000 steps with 4000 atoms Performance: 4.261 ns/day, 5.632 hours/ns, 49.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.058 | 20.058 | 20.058 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044553 | 0.044553 | 0.044553 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15394 | 0.15394 | 0.15394 | 0.0 | 0.76 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560868 ave 560868 max 560868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560868 Ave neighs/atom = 140.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201896810155, Press = 0.46536280478225 Setting up Verlet run ... Unit style : metal Current step : 1737000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1737000 -9041.011 -9041.011 -9182.6958 -9182.6958 274.09878 274.09878 93358.412 93358.412 -263.58171 -263.58171 1738000 -9046.7918 -9046.7918 -9188.2317 -9188.2317 273.62516 273.62516 93357.031 93357.031 -1438.1694 -1438.1694 Loop time of 19.6403 on 1 procs for 1000 steps with 4000 atoms Performance: 4.399 ns/day, 5.456 hours/ns, 50.916 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.425 | 19.425 | 19.425 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044199 | 0.044199 | 0.044199 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.77 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560294 ave 560294 max 560294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560294 Ave neighs/atom = 140.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201685380192, Press = 0.483657354603015 Setting up Verlet run ... Unit style : metal Current step : 1738000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1738000 -9046.7918 -9046.7918 -9188.2317 -9188.2317 273.62516 273.62516 93357.031 93357.031 -1438.1694 -1438.1694 1739000 -9041.6767 -9041.6767 -9181.8739 -9181.8739 271.22111 271.22111 93278.139 93278.139 3955.0661 3955.0661 Loop time of 19.0718 on 1 procs for 1000 steps with 4000 atoms Performance: 4.530 ns/day, 5.298 hours/ns, 52.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.861 | 18.861 | 18.861 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043032 | 0.043032 | 0.043032 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.78 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560034 ave 560034 max 560034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560034 Ave neighs/atom = 140.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201906376043, Press = 0.493512096721336 Setting up Verlet run ... Unit style : metal Current step : 1739000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1739000 -9041.6767 -9041.6767 -9181.8739 -9181.8739 271.22111 271.22111 93278.139 93278.139 3955.0661 3955.0661 1740000 -9049.3066 -9049.3066 -9186.8624 -9186.8624 266.11102 266.11102 93301.548 93301.548 -604.42424 -604.42424 Loop time of 19.6699 on 1 procs for 1000 steps with 4000 atoms Performance: 4.392 ns/day, 5.464 hours/ns, 50.839 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.454 | 19.454 | 19.454 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043745 | 0.043745 | 0.043745 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15268 | 0.15268 | 0.15268 | 0.0 | 0.78 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561180 ave 561180 max 561180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561180 Ave neighs/atom = 140.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201226986985, Press = 0.493032002211079 Setting up Verlet run ... Unit style : metal Current step : 1740000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1740000 -9049.3066 -9049.3066 -9186.8624 -9186.8624 266.11102 266.11102 93301.548 93301.548 -604.42424 -604.42424 1741000 -9043.052 -9043.052 -9187.6775 -9187.6775 279.78787 279.78787 93392.28 93392.28 -2301.3725 -2301.3725 Loop time of 19.355 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.125 | 19.125 | 19.125 | 0.0 | 98.81 Neigh | 0.017309 | 0.017309 | 0.017309 | 0.0 | 0.09 Comm | 0.043529 | 0.043529 | 0.043529 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15042 | 0.15042 | 0.15042 | 0.0 | 0.78 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560888 ave 560888 max 560888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560888 Ave neighs/atom = 140.222 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.200695178115, Press = 0.471136745497247 Setting up Verlet run ... Unit style : metal Current step : 1741000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1741000 -9043.052 -9043.052 -9187.6775 -9187.6775 279.78787 279.78787 93392.28 93392.28 -2301.3725 -2301.3725 1742000 -9046.8749 -9046.8749 -9187.7059 -9187.7059 272.44718 272.44718 93264.506 93264.506 1536.3851 1536.3851 Loop time of 18.3233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.116 | 18.116 | 18.116 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042331 | 0.042331 | 0.042331 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.80 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560010 ave 560010 max 560010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560010 Ave neighs/atom = 140.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199747923541, Press = 0.489697947759157 Setting up Verlet run ... Unit style : metal Current step : 1742000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1742000 -9046.8749 -9046.8749 -9187.7059 -9187.7059 272.44718 272.44718 93264.506 93264.506 1536.3851 1536.3851 1743000 -9044.0654 -9044.0654 -9185.7327 -9185.7327 274.06483 274.06483 93343.207 93343.207 493.48007 493.48007 Loop time of 19.4774 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.410 hours/ns, 51.342 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.263 | 19.263 | 19.263 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043833 | 0.043833 | 0.043833 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.78 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561002 ave 561002 max 561002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561002 Ave neighs/atom = 140.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199079173272, Press = 0.480785027404022 Setting up Verlet run ... Unit style : metal Current step : 1743000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1743000 -9044.0654 -9044.0654 -9185.7327 -9185.7327 274.06483 274.06483 93343.207 93343.207 493.48007 493.48007 1744000 -9045.3669 -9045.3669 -9183.5098 -9183.5098 267.24673 267.24673 93317.811 93317.811 -495.16754 -495.16754 Loop time of 19.0151 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.282 hours/ns, 52.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.804 | 18.804 | 18.804 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04331 | 0.04331 | 0.04331 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.78 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560398 ave 560398 max 560398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560398 Ave neighs/atom = 140.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198638192903, Press = 0.50820104432424 Setting up Verlet run ... Unit style : metal Current step : 1744000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1744000 -9045.3669 -9045.3669 -9183.5098 -9183.5098 267.24673 267.24673 93317.811 93317.811 -495.16754 -495.16754 1745000 -9040.2778 -9040.2778 -9183.6734 -9183.6734 277.40839 277.40839 93326.38 93326.38 529.7047 529.7047 Loop time of 18.3885 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.108 hours/ns, 54.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.181 | 18.181 | 18.181 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042634 | 0.042634 | 0.042634 | 0.0 | 0.23 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.14671 | 0.14671 | 0.14671 | 0.0 | 0.80 Other | | 0.01821 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560776 ave 560776 max 560776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560776 Ave neighs/atom = 140.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199527945724, Press = 0.476225010568143 Setting up Verlet run ... Unit style : metal Current step : 1745000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1745000 -9040.2778 -9040.2778 -9183.6734 -9183.6734 277.40839 277.40839 93326.38 93326.38 529.7047 529.7047 1746000 -9044.0262 -9044.0262 -9185.3127 -9185.3127 273.32836 273.32836 93273.19 93273.19 1297.5065 1297.5065 Loop time of 19.0201 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.576 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.809 | 18.809 | 18.809 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043058 | 0.043058 | 0.043058 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14938 | 0.14938 | 0.14938 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560502 ave 560502 max 560502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560502 Ave neighs/atom = 140.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199236082759, Press = 0.496239821630434 Setting up Verlet run ... Unit style : metal Current step : 1746000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1746000 -9044.0262 -9044.0262 -9185.3127 -9185.3127 273.32836 273.32836 93273.19 93273.19 1297.5065 1297.5065 1747000 -9046.5309 -9046.5309 -9188.1863 -9188.1863 274.04203 274.04203 93232.564 93232.564 1518.9587 1518.9587 Loop time of 19.7303 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.503 | 19.503 | 19.503 | 0.0 | 98.85 Neigh | 0.013264 | 0.013264 | 0.013264 | 0.0 | 0.07 Comm | 0.043513 | 0.043513 | 0.043513 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.77 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560458 ave 560458 max 560458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560458 Ave neighs/atom = 140.114 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198922178377, Press = 0.483519229742322 Setting up Verlet run ... Unit style : metal Current step : 1747000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1747000 -9046.5309 -9046.5309 -9188.1863 -9188.1863 274.04203 274.04203 93232.564 93232.564 1518.9587 1518.9587 1748000 -9047.3305 -9047.3305 -9186.8708 -9186.8708 269.95018 269.95018 93304.933 93304.933 -605.23326 -605.23326 Loop time of 19.0316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.540 ns/day, 5.287 hours/ns, 52.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.807 | 18.807 | 18.807 | 0.0 | 98.82 Neigh | 0.013053 | 0.013053 | 0.013053 | 0.0 | 0.07 Comm | 0.043091 | 0.043091 | 0.043091 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560688 ave 560688 max 560688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560688 Ave neighs/atom = 140.172 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.197681462268, Press = 0.488043975929123 Setting up Verlet run ... Unit style : metal Current step : 1748000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1748000 -9047.3305 -9047.3305 -9186.8708 -9186.8708 269.95018 269.95018 93304.933 93304.933 -605.23326 -605.23326 1749000 -9046.4852 -9046.4852 -9187.6846 -9187.6846 273.15999 273.15999 93247.572 93247.572 757.69517 757.69517 Loop time of 18.5693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.36 | 18.36 | 18.36 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04254 | 0.04254 | 0.04254 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.148 | 0.148 | 0.148 | 0.0 | 0.80 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560896 ave 560896 max 560896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560896 Ave neighs/atom = 140.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19743319865, Press = 0.475705601861878 Setting up Verlet run ... Unit style : metal Current step : 1749000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1749000 -9046.4852 -9046.4852 -9187.6846 -9187.6846 273.15999 273.15999 93247.572 93247.572 757.69517 757.69517 1750000 -9041.5799 -9041.5799 -9183.8484 -9183.8484 275.22809 275.22809 93279.39 93279.39 -14.0366 -14.0366 Loop time of 19.7885 on 1 procs for 1000 steps with 4000 atoms Performance: 4.366 ns/day, 5.497 hours/ns, 50.534 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.573 | 19.573 | 19.573 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04418 | 0.04418 | 0.04418 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15207 | 0.15207 | 0.15207 | 0.0 | 0.77 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561324 ave 561324 max 561324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561324 Ave neighs/atom = 140.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197168500387, Press = 0.471937613565079 Setting up Verlet run ... Unit style : metal Current step : 1750000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1750000 -9041.5799 -9041.5799 -9183.8484 -9183.8484 275.22809 275.22809 93279.39 93279.39 -14.0366 -14.0366 1751000 -9043.6034 -9043.6034 -9186.3818 -9186.3818 276.21443 276.21443 93342.479 93342.479 -2014.5984 -2014.5984 Loop time of 19.4326 on 1 procs for 1000 steps with 4000 atoms Performance: 4.446 ns/day, 5.398 hours/ns, 51.460 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.219 | 19.219 | 19.219 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043299 | 0.043299 | 0.043299 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15125 | 0.15125 | 0.15125 | 0.0 | 0.78 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561168 ave 561168 max 561168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561168 Ave neighs/atom = 140.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197479512374, Press = 0.472600707218642 Setting up Verlet run ... Unit style : metal Current step : 1751000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1751000 -9043.6034 -9043.6034 -9186.3818 -9186.3818 276.21443 276.21443 93342.479 93342.479 -2014.5984 -2014.5984 1752000 -9046.5183 -9046.5183 -9186.9553 -9186.9553 271.68476 271.68476 93281.759 93281.759 503.77144 503.77144 Loop time of 19.4775 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.410 hours/ns, 51.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.263 | 19.263 | 19.263 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043913 | 0.043913 | 0.043913 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.78 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560436 ave 560436 max 560436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560436 Ave neighs/atom = 140.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198422288194, Press = 0.480190340508353 Setting up Verlet run ... Unit style : metal Current step : 1752000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1752000 -9046.5183 -9046.5183 -9186.9553 -9186.9553 271.68476 271.68476 93281.759 93281.759 503.77144 503.77144 1753000 -9044.8684 -9044.8684 -9184.9568 -9184.9568 271.01056 271.01056 93259.667 93259.667 504.99659 504.99659 Loop time of 19.2481 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.347 hours/ns, 51.953 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.036 | 19.036 | 19.036 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043316 | 0.043316 | 0.043316 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.78 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561062 ave 561062 max 561062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561062 Ave neighs/atom = 140.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197601309195, Press = 0.479395368984216 Setting up Verlet run ... Unit style : metal Current step : 1753000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1753000 -9044.8684 -9044.8684 -9184.9568 -9184.9568 271.01056 271.01056 93259.667 93259.667 504.99659 504.99659 1754000 -9043.0231 -9043.0231 -9185.1008 -9185.1008 274.85889 274.85889 93308.036 93308.036 -2573.0421 -2573.0421 Loop time of 19.5939 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.443 hours/ns, 51.036 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.38 | 19.38 | 19.38 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043658 | 0.043658 | 0.043658 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15163 | 0.15163 | 0.15163 | 0.0 | 0.77 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561142 ave 561142 max 561142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561142 Ave neighs/atom = 140.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.1975200999, Press = 0.482731696381404 Setting up Verlet run ... Unit style : metal Current step : 1754000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1754000 -9043.0231 -9043.0231 -9185.1008 -9185.1008 274.85889 274.85889 93308.036 93308.036 -2573.0421 -2573.0421 1755000 -9052.1272 -9052.1272 -9190.4413 -9190.4413 267.57801 267.57801 93296.205 93296.205 -976.15159 -976.15159 Loop time of 19.721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.381 ns/day, 5.478 hours/ns, 50.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.506 | 19.506 | 19.506 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04397 | 0.04397 | 0.04397 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15233 | 0.15233 | 0.15233 | 0.0 | 0.77 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560616 ave 560616 max 560616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560616 Ave neighs/atom = 140.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196852102731, Press = 0.473432283784157 Setting up Verlet run ... Unit style : metal Current step : 1755000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1755000 -9052.1272 -9052.1272 -9190.4413 -9190.4413 267.57801 267.57801 93296.205 93296.205 -976.15159 -976.15159 1756000 -9042.8159 -9042.8159 -9185.2006 -9185.2006 275.4529 275.4529 93293.97 93293.97 -2604.9449 -2604.9449 Loop time of 18.9069 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.252 hours/ns, 52.891 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.695 | 18.695 | 18.695 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043114 | 0.043114 | 0.043114 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.79 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560740 ave 560740 max 560740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560740 Ave neighs/atom = 140.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196208570073, Press = 0.470049944954505 Setting up Verlet run ... Unit style : metal Current step : 1756000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1756000 -9042.8159 -9042.8159 -9185.2006 -9185.2006 275.4529 275.4529 93293.97 93293.97 -2604.9449 -2604.9449 1757000 -9041.4413 -9041.4413 -9183.8663 -9183.8663 275.53086 275.53086 93284.181 93284.181 -1798.7463 -1798.7463 Loop time of 18.7696 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.278 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.56 | 18.56 | 18.56 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042782 | 0.042782 | 0.042782 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14852 | 0.14852 | 0.14852 | 0.0 | 0.79 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560878 ave 560878 max 560878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560878 Ave neighs/atom = 140.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196385875213, Press = 0.483588357363957 Setting up Verlet run ... Unit style : metal Current step : 1757000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1757000 -9041.4413 -9041.4413 -9183.8663 -9183.8663 275.53086 275.53086 93284.181 93284.181 -1798.7463 -1798.7463 1758000 -9048.1023 -9048.1023 -9189.0657 -9189.0657 272.70316 272.70316 93265.451 93265.451 200.77352 200.77352 Loop time of 19.0955 on 1 procs for 1000 steps with 4000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.368 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.884 | 18.884 | 18.884 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042848 | 0.042848 | 0.042848 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.79 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560608 ave 560608 max 560608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560608 Ave neighs/atom = 140.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197048396443, Press = 0.48842059164454 Setting up Verlet run ... Unit style : metal Current step : 1758000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1758000 -9048.1023 -9048.1023 -9189.0657 -9189.0657 272.70316 272.70316 93265.451 93265.451 200.77352 200.77352 1759000 -9043.6115 -9043.6115 -9185.8836 -9185.8836 275.23497 275.23497 93165.21 93165.21 3678.2288 3678.2288 Loop time of 19.8586 on 1 procs for 1000 steps with 4000 atoms Performance: 4.351 ns/day, 5.516 hours/ns, 50.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.625 | 19.625 | 19.625 | 0.0 | 98.82 Neigh | 0.018459 | 0.018459 | 0.018459 | 0.0 | 0.09 Comm | 0.044142 | 0.044142 | 0.044142 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.15221 | 0.15221 | 0.15221 | 0.0 | 0.77 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560922 ave 560922 max 560922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560922 Ave neighs/atom = 140.231 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.196908458083, Press = 0.495552285212371 Setting up Verlet run ... Unit style : metal Current step : 1759000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1759000 -9043.6115 -9043.6115 -9185.8836 -9185.8836 275.23497 275.23497 93165.21 93165.21 3678.2288 3678.2288 1760000 -9046.7884 -9046.7884 -9188.8777 -9188.8777 274.88128 274.88128 93327.655 93327.655 -1041.5277 -1041.5277 Loop time of 19.3161 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.366 hours/ns, 51.770 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.102 | 19.102 | 19.102 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043404 | 0.043404 | 0.043404 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15134 | 0.15134 | 0.15134 | 0.0 | 0.78 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561900 ave 561900 max 561900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561900 Ave neighs/atom = 140.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195863792945, Press = 0.48540537201818 Setting up Verlet run ... Unit style : metal Current step : 1760000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1760000 -9046.7884 -9046.7884 -9188.8777 -9188.8777 274.88128 274.88128 93327.655 93327.655 -1041.5277 -1041.5277 1761000 -9045.5059 -9045.5059 -9187.0725 -9187.0725 273.87019 273.87019 93255.097 93255.097 2069.1528 2069.1528 Loop time of 18.8564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.033 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.646 | 18.646 | 18.646 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042874 | 0.042874 | 0.042874 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.79 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560338 ave 560338 max 560338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560338 Ave neighs/atom = 140.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195824563949, Press = 0.466193362377831 Setting up Verlet run ... Unit style : metal Current step : 1761000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1761000 -9045.5059 -9045.5059 -9187.0725 -9187.0725 273.87019 273.87019 93255.097 93255.097 2069.1528 2069.1528 1762000 -9042.6671 -9042.6671 -9184.4661 -9184.4661 274.3197 274.3197 93256.19 93256.19 -932.1757 -932.1757 Loop time of 19.9948 on 1 procs for 1000 steps with 4000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.779 | 19.779 | 19.779 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044539 | 0.044539 | 0.044539 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.76 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561196 ave 561196 max 561196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561196 Ave neighs/atom = 140.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195013454162, Press = 0.479287073190431 Setting up Verlet run ... Unit style : metal Current step : 1762000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1762000 -9042.6671 -9042.6671 -9184.4661 -9184.4661 274.3197 274.3197 93256.19 93256.19 -932.1757 -932.1757 1763000 -9046.3645 -9046.3645 -9187.9478 -9187.9478 273.90256 273.90256 93225.042 93225.042 2235.1188 2235.1188 Loop time of 19.6509 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.459 hours/ns, 50.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.435 | 19.435 | 19.435 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044016 | 0.044016 | 0.044016 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.77 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560990 ave 560990 max 560990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560990 Ave neighs/atom = 140.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195898989666, Press = 0.489782377519008 Setting up Verlet run ... Unit style : metal Current step : 1763000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1763000 -9046.3645 -9046.3645 -9187.9478 -9187.9478 273.90256 273.90256 93225.042 93225.042 2235.1188 2235.1188 1764000 -9038.4191 -9038.4191 -9182.1735 -9182.1735 278.10269 278.10269 93292.699 93292.699 -1149.0276 -1149.0276 Loop time of 19.9387 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.154 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.723 | 19.723 | 19.723 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044017 | 0.044017 | 0.044017 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15266 | 0.15266 | 0.15266 | 0.0 | 0.77 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561142 ave 561142 max 561142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561142 Ave neighs/atom = 140.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196445853881, Press = 0.486788640811886 Setting up Verlet run ... Unit style : metal Current step : 1764000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1764000 -9038.4191 -9038.4191 -9182.1735 -9182.1735 278.10269 278.10269 93292.699 93292.699 -1149.0276 -1149.0276 1765000 -9045.8702 -9045.8702 -9184.696 -9184.696 268.56784 268.56784 93311.343 93311.343 -555.56502 -555.56502 Loop time of 19.0766 on 1 procs for 1000 steps with 4000 atoms Performance: 4.529 ns/day, 5.299 hours/ns, 52.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.866 | 18.866 | 18.866 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043044 | 0.043044 | 0.043044 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.78 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560718 ave 560718 max 560718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560718 Ave neighs/atom = 140.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197050326172, Press = 0.469022105556525 Setting up Verlet run ... Unit style : metal Current step : 1765000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1765000 -9045.8702 -9045.8702 -9184.696 -9184.696 268.56784 268.56784 93311.343 93311.343 -555.56502 -555.56502 1766000 -9041.8664 -9041.8664 -9183.6069 -9183.6069 274.20653 274.20653 93355.653 93355.653 -121.76021 -121.76021 Loop time of 18.077 on 1 procs for 1000 steps with 4000 atoms Performance: 4.780 ns/day, 5.021 hours/ns, 55.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.871 | 17.871 | 17.871 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042109 | 0.042109 | 0.042109 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14572 | 0.14572 | 0.14572 | 0.0 | 0.81 Other | | 0.0183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560526 ave 560526 max 560526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560526 Ave neighs/atom = 140.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197434526649, Press = 0.473218837410133 Setting up Verlet run ... Unit style : metal Current step : 1766000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1766000 -9041.8664 -9041.8664 -9183.6069 -9183.6069 274.20653 274.20653 93355.653 93355.653 -121.76021 -121.76021 1767000 -9046.7983 -9046.7983 -9187.6737 -9187.6737 272.53292 272.53292 93306.158 93306.158 781.11283 781.11283 Loop time of 18.7486 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.208 hours/ns, 53.337 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.526 | 18.526 | 18.526 | 0.0 | 98.81 Neigh | 0.013186 | 0.013186 | 0.013186 | 0.0 | 0.07 Comm | 0.042699 | 0.042699 | 0.042699 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.79 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560908 ave 560908 max 560908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560908 Ave neighs/atom = 140.227 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.1979218409, Press = 0.479108445172911 Setting up Verlet run ... Unit style : metal Current step : 1767000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1767000 -9046.7983 -9046.7983 -9187.6737 -9187.6737 272.53292 272.53292 93306.158 93306.158 781.11283 781.11283 1768000 -9037.1775 -9037.1775 -9181.1687 -9181.1687 278.5609 278.5609 93295.398 93295.398 -3691.5718 -3691.5718 Loop time of 19.2886 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.358 hours/ns, 51.844 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.076 | 19.076 | 19.076 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0434 | 0.0434 | 0.0434 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.78 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560886 ave 560886 max 560886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560886 Ave neighs/atom = 140.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199025362702, Press = 0.447598297556642 Setting up Verlet run ... Unit style : metal Current step : 1768000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1768000 -9037.1775 -9037.1775 -9181.1687 -9181.1687 278.5609 278.5609 93295.398 93295.398 -3691.5718 -3691.5718 1769000 -9049.0295 -9049.0295 -9189.9483 -9189.9483 272.61701 272.61701 93292.46 93292.46 1569.1406 1569.1406 Loop time of 18.5744 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.160 hours/ns, 53.837 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.365 | 18.365 | 18.365 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042715 | 0.042715 | 0.042715 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14768 | 0.14768 | 0.14768 | 0.0 | 0.80 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560774 ave 560774 max 560774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560774 Ave neighs/atom = 140.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199486764085, Press = 0.478880360622098 Setting up Verlet run ... Unit style : metal Current step : 1769000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1769000 -9049.0295 -9049.0295 -9189.9483 -9189.9483 272.61701 272.61701 93292.46 93292.46 1569.1406 1569.1406 1770000 -9047.1518 -9047.1518 -9188.8723 -9188.8723 274.16793 274.16793 93379.114 93379.114 -569.19459 -569.19459 Loop time of 18.523 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.145 hours/ns, 53.987 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.314 | 18.314 | 18.314 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042593 | 0.042593 | 0.042593 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14803 | 0.14803 | 0.14803 | 0.0 | 0.80 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560874 ave 560874 max 560874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560874 Ave neighs/atom = 140.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199212021485, Press = 0.471187260788734 Setting up Verlet run ... Unit style : metal Current step : 1770000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1770000 -9047.1518 -9047.1518 -9188.8723 -9188.8723 274.16793 274.16793 93379.114 93379.114 -569.19459 -569.19459 1771000 -9047.606 -9047.606 -9190.0147 -9190.0147 275.49939 275.49939 93345.273 93345.273 -793.50339 -793.50339 Loop time of 18.7612 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.211 hours/ns, 53.302 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.551 | 18.551 | 18.551 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04296 | 0.04296 | 0.04296 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1488 | 0.1488 | 0.1488 | 0.0 | 0.79 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560270 ave 560270 max 560270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560270 Ave neighs/atom = 140.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198100344698, Press = 0.472179106077987 Setting up Verlet run ... Unit style : metal Current step : 1771000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1771000 -9047.606 -9047.606 -9190.0147 -9190.0147 275.49939 275.49939 93345.273 93345.273 -793.50339 -793.50339 1772000 -9046.3425 -9046.3425 -9186.835 -9186.835 271.79214 271.79214 93276.179 93276.179 1788.2008 1788.2008 Loop time of 19.0719 on 1 procs for 1000 steps with 4000 atoms Performance: 4.530 ns/day, 5.298 hours/ns, 52.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.86 | 18.86 | 18.86 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043302 | 0.043302 | 0.043302 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.79 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560542 ave 560542 max 560542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560542 Ave neighs/atom = 140.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197576327794, Press = 0.482414559481444 Setting up Verlet run ... Unit style : metal Current step : 1772000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1772000 -9046.3425 -9046.3425 -9186.835 -9186.835 271.79214 271.79214 93276.179 93276.179 1788.2008 1788.2008 1773000 -9047.2213 -9047.2213 -9188.3879 -9188.3879 273.09633 273.09633 93253.288 93253.288 -1516.8663 -1516.8663 Loop time of 19.5556 on 1 procs for 1000 steps with 4000 atoms Performance: 4.418 ns/day, 5.432 hours/ns, 51.136 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.341 | 19.341 | 19.341 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043625 | 0.043625 | 0.043625 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.77 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560878 ave 560878 max 560878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560878 Ave neighs/atom = 140.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196538700404, Press = 0.473125521728325 Setting up Verlet run ... Unit style : metal Current step : 1773000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1773000 -9047.2213 -9047.2213 -9188.3879 -9188.3879 273.09633 273.09633 93253.288 93253.288 -1516.8663 -1516.8663 1774000 -9048.4817 -9048.4817 -9188.3966 -9188.3966 270.67487 270.67487 93252.048 93252.048 1590.7229 1590.7229 Loop time of 19.2527 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.348 hours/ns, 51.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.039 | 19.039 | 19.039 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043387 | 0.043387 | 0.043387 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561092 ave 561092 max 561092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561092 Ave neighs/atom = 140.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196426857205, Press = 0.480868991042183 Setting up Verlet run ... Unit style : metal Current step : 1774000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1774000 -9048.4817 -9048.4817 -9188.3966 -9188.3966 270.67487 270.67487 93252.048 93252.048 1590.7229 1590.7229 1775000 -9044.4179 -9044.4179 -9183.4739 -9183.4739 269.01328 269.01328 93362.176 93362.176 -290.88659 -290.88659 Loop time of 19.4059 on 1 procs for 1000 steps with 4000 atoms Performance: 4.452 ns/day, 5.391 hours/ns, 51.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.192 | 19.192 | 19.192 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043328 | 0.043328 | 0.043328 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15133 | 0.15133 | 0.15133 | 0.0 | 0.78 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561380 ave 561380 max 561380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561380 Ave neighs/atom = 140.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197168595617, Press = 0.480700380284865 Setting up Verlet run ... Unit style : metal Current step : 1775000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1775000 -9044.4179 -9044.4179 -9183.4739 -9183.4739 269.01328 269.01328 93362.176 93362.176 -290.88659 -290.88659 1776000 -9046.5439 -9046.5439 -9188.6486 -9188.6486 274.91116 274.91116 93275.522 93275.522 613.75129 613.75129 Loop time of 19.0131 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.281 hours/ns, 52.595 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.802 | 18.802 | 18.802 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042729 | 0.042729 | 0.042729 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.79 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560360 ave 560360 max 560360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560360 Ave neighs/atom = 140.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197723612841, Press = 0.482015252112249 Setting up Verlet run ... Unit style : metal Current step : 1776000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1776000 -9046.5439 -9046.5439 -9188.6486 -9188.6486 274.91116 274.91116 93275.522 93275.522 613.75129 613.75129 1777000 -9048.3211 -9048.3211 -9186.6984 -9186.6984 267.7001 267.7001 93339.875 93339.875 -1346.3528 -1346.3528 Loop time of 18.8652 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.641 | 18.641 | 18.641 | 0.0 | 98.81 Neigh | 0.013007 | 0.013007 | 0.013007 | 0.0 | 0.07 Comm | 0.042985 | 0.042985 | 0.042985 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.79 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561174 ave 561174 max 561174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561174 Ave neighs/atom = 140.293 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198337737314, Press = 0.488680137969437 Setting up Verlet run ... Unit style : metal Current step : 1777000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1777000 -9048.3211 -9048.3211 -9186.6984 -9186.6984 267.7001 267.7001 93339.875 93339.875 -1346.3528 -1346.3528 1778000 -9046.8444 -9046.8444 -9189.0208 -9189.0208 275.04998 275.04998 93265.503 93265.503 1455.6329 1455.6329 Loop time of 18.7383 on 1 procs for 1000 steps with 4000 atoms Performance: 4.611 ns/day, 5.205 hours/ns, 53.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.529 | 18.529 | 18.529 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042741 | 0.042741 | 0.042741 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.79 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560616 ave 560616 max 560616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560616 Ave neighs/atom = 140.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197433420203, Press = 0.477271980793576 Setting up Verlet run ... Unit style : metal Current step : 1778000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1778000 -9046.8444 -9046.8444 -9189.0208 -9189.0208 275.04998 275.04998 93265.503 93265.503 1455.6329 1455.6329 1779000 -9049.036 -9049.036 -9188.9141 -9188.9141 270.60361 270.60361 93275.915 93275.915 1504.1262 1504.1262 Loop time of 18.7817 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.571 | 18.571 | 18.571 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043411 | 0.043411 | 0.043411 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14875 | 0.14875 | 0.14875 | 0.0 | 0.79 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561054 ave 561054 max 561054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561054 Ave neighs/atom = 140.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197144845789, Press = 0.47651247864885 Setting up Verlet run ... Unit style : metal Current step : 1779000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1779000 -9049.036 -9049.036 -9188.9141 -9188.9141 270.60361 270.60361 93275.915 93275.915 1504.1262 1504.1262 1780000 -9044.2968 -9044.2968 -9186.8523 -9186.8523 275.78344 275.78344 93309.299 93309.299 -2272.081 -2272.081 Loop time of 19.4193 on 1 procs for 1000 steps with 4000 atoms Performance: 4.449 ns/day, 5.394 hours/ns, 51.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.206 | 19.206 | 19.206 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043524 | 0.043524 | 0.043524 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.77 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560972 ave 560972 max 560972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560972 Ave neighs/atom = 140.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19778405163, Press = 0.473195693289336 Setting up Verlet run ... Unit style : metal Current step : 1780000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1780000 -9044.2968 -9044.2968 -9186.8523 -9186.8523 275.78344 275.78344 93309.299 93309.299 -2272.081 -2272.081 1781000 -9044.7006 -9044.7006 -9184.5978 -9184.5978 270.64059 270.64059 93325.338 93325.338 3273.549 3273.549 Loop time of 19.9327 on 1 procs for 1000 steps with 4000 atoms Performance: 4.335 ns/day, 5.537 hours/ns, 50.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.717 | 19.717 | 19.717 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044292 | 0.044292 | 0.044292 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.76 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560692 ave 560692 max 560692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560692 Ave neighs/atom = 140.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198379582029, Press = 0.49010594362898 Setting up Verlet run ... Unit style : metal Current step : 1781000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1781000 -9044.7006 -9044.7006 -9184.5978 -9184.5978 270.64059 270.64059 93325.338 93325.338 3273.549 3273.549 1782000 -9046.1718 -9046.1718 -9188.1554 -9188.1554 274.6769 274.6769 93282.409 93282.409 -336.60036 -336.60036 Loop time of 19.7791 on 1 procs for 1000 steps with 4000 atoms Performance: 4.368 ns/day, 5.494 hours/ns, 50.559 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.564 | 19.564 | 19.564 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043693 | 0.043693 | 0.043693 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.77 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560842 ave 560842 max 560842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560842 Ave neighs/atom = 140.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199423341983, Press = 0.4695076660746 Setting up Verlet run ... Unit style : metal Current step : 1782000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1782000 -9046.1718 -9046.1718 -9188.1554 -9188.1554 274.6769 274.6769 93282.409 93282.409 -336.60036 -336.60036 1783000 -9049.28 -9049.28 -9190.3398 -9190.3398 272.88985 272.88985 93280.493 93280.493 -2152.5894 -2152.5894 Loop time of 19.1237 on 1 procs for 1000 steps with 4000 atoms Performance: 4.518 ns/day, 5.312 hours/ns, 52.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.911 | 18.911 | 18.911 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043091 | 0.043091 | 0.043091 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560966 ave 560966 max 560966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560966 Ave neighs/atom = 140.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199173462671, Press = 0.478071915513951 Setting up Verlet run ... Unit style : metal Current step : 1783000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1783000 -9049.28 -9049.28 -9190.3398 -9190.3398 272.88985 272.88985 93280.493 93280.493 -2152.5894 -2152.5894 1784000 -9045.099 -9045.099 -9187.3888 -9187.3888 275.2693 275.2693 93292.863 93292.863 -1177.2758 -1177.2758 Loop time of 19.1302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.314 hours/ns, 52.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.918 | 18.918 | 18.918 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043312 | 0.043312 | 0.043312 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.78 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561126 ave 561126 max 561126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561126 Ave neighs/atom = 140.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198976383486, Press = 0.47544310502277 Setting up Verlet run ... Unit style : metal Current step : 1784000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1784000 -9045.099 -9045.099 -9187.3888 -9187.3888 275.2693 275.2693 93292.863 93292.863 -1177.2758 -1177.2758 1785000 -9045.8892 -9045.8892 -9187.5165 -9187.5165 273.98769 273.98769 93316.808 93316.808 1386.7286 1386.7286 Loop time of 20.1764 on 1 procs for 1000 steps with 4000 atoms Performance: 4.282 ns/day, 5.605 hours/ns, 49.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.959 | 19.959 | 19.959 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04458 | 0.04458 | 0.04458 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.76 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560576 ave 560576 max 560576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560576 Ave neighs/atom = 140.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198451287116, Press = 0.469214436387276 Setting up Verlet run ... Unit style : metal Current step : 1785000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1785000 -9045.8892 -9045.8892 -9187.5165 -9187.5165 273.98769 273.98769 93316.808 93316.808 1386.7286 1386.7286 1786000 -9048.7893 -9048.7893 -9190.3791 -9190.3791 273.91509 273.91509 93278.015 93278.015 2447.3761 2447.3761 Loop time of 19.5412 on 1 procs for 1000 steps with 4000 atoms Performance: 4.421 ns/day, 5.428 hours/ns, 51.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.327 | 19.327 | 19.327 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043768 | 0.043768 | 0.043768 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15149 | 0.15149 | 0.15149 | 0.0 | 0.78 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560664 ave 560664 max 560664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560664 Ave neighs/atom = 140.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198867536069, Press = 0.479628047590281 Setting up Verlet run ... Unit style : metal Current step : 1786000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1786000 -9048.7893 -9048.7893 -9190.3791 -9190.3791 273.91509 273.91509 93278.015 93278.015 2447.3761 2447.3761 1787000 -9042.8625 -9042.8625 -9185.5315 -9185.5315 276.00282 276.00282 93362.058 93362.058 -2714.284 -2714.284 Loop time of 18.6238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.639 ns/day, 5.173 hours/ns, 53.695 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.414 | 18.414 | 18.414 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042857 | 0.042857 | 0.042857 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1485 | 0.1485 | 0.1485 | 0.0 | 0.80 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560882 ave 560882 max 560882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560882 Ave neighs/atom = 140.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199312605203, Press = 0.486108671034314 Setting up Verlet run ... Unit style : metal Current step : 1787000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1787000 -9042.8625 -9042.8625 -9185.5315 -9185.5315 276.00282 276.00282 93362.058 93362.058 -2714.284 -2714.284 1788000 -9047.9095 -9047.9095 -9189.378 -9189.378 273.6804 273.6804 93320.316 93320.316 1180.4505 1180.4505 Loop time of 18.7555 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.210 hours/ns, 53.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.545 | 18.545 | 18.545 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042766 | 0.042766 | 0.042766 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.79 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559948 ave 559948 max 559948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559948 Ave neighs/atom = 139.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199765304268, Press = 0.493958544121768 Setting up Verlet run ... Unit style : metal Current step : 1788000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1788000 -9047.9095 -9047.9095 -9189.378 -9189.378 273.6804 273.6804 93320.316 93320.316 1180.4505 1180.4505 1789000 -9042.0322 -9042.0322 -9183.9014 -9183.9014 274.45561 274.45561 93198.38 93198.38 3871.1588 3871.1588 Loop time of 18.5289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.970 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.32 | 18.32 | 18.32 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042488 | 0.042488 | 0.042488 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14774 | 0.14774 | 0.14774 | 0.0 | 0.80 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560472 ave 560472 max 560472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560472 Ave neighs/atom = 140.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200505522977, Press = 0.49202244621647 Setting up Verlet run ... Unit style : metal Current step : 1789000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1789000 -9042.0322 -9042.0322 -9183.9014 -9183.9014 274.45561 274.45561 93198.38 93198.38 3871.1588 3871.1588 1790000 -9046.7294 -9046.7294 -9189.7845 -9189.7845 276.74988 276.74988 93316.572 93316.572 1393.2342 1393.2342 Loop time of 19.9476 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.541 hours/ns, 50.131 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.731 | 19.731 | 19.731 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044434 | 0.044434 | 0.044434 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15275 | 0.15275 | 0.15275 | 0.0 | 0.77 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561444 ave 561444 max 561444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561444 Ave neighs/atom = 140.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200850960424, Press = 0.502508757105264 Setting up Verlet run ... Unit style : metal Current step : 1790000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1790000 -9046.7294 -9046.7294 -9189.7845 -9189.7845 276.74988 276.74988 93316.572 93316.572 1393.2342 1393.2342 1791000 -9045.2795 -9045.2795 -9186.4084 -9186.4084 273.02341 273.02341 93303.789 93303.789 -3302.1421 -3302.1421 Loop time of 19.2346 on 1 procs for 1000 steps with 4000 atoms Performance: 4.492 ns/day, 5.343 hours/ns, 51.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.022 | 19.022 | 19.022 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043166 | 0.043166 | 0.043166 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.78 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560608 ave 560608 max 560608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560608 Ave neighs/atom = 140.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201919213811, Press = 0.483376540632238 Setting up Verlet run ... Unit style : metal Current step : 1791000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1791000 -9045.2795 -9045.2795 -9186.4084 -9186.4084 273.02341 273.02341 93303.789 93303.789 -3302.1421 -3302.1421 1792000 -9046.0634 -9046.0634 -9189.0938 -9189.0938 276.70186 276.70186 93330.82 93330.82 591.29976 591.29976 Loop time of 18.4098 on 1 procs for 1000 steps with 4000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.202 | 18.202 | 18.202 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042619 | 0.042619 | 0.042619 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14719 | 0.14719 | 0.14719 | 0.0 | 0.80 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560604 ave 560604 max 560604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560604 Ave neighs/atom = 140.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201607081418, Press = 0.467355220268861 Setting up Verlet run ... Unit style : metal Current step : 1792000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1792000 -9046.0634 -9046.0634 -9189.0938 -9189.0938 276.70186 276.70186 93330.82 93330.82 591.29976 591.29976 1793000 -9045.8398 -9045.8398 -9187.51 -9187.51 274.07063 274.07063 93229.485 93229.485 3406.9356 3406.9356 Loop time of 19.1461 on 1 procs for 1000 steps with 4000 atoms Performance: 4.513 ns/day, 5.318 hours/ns, 52.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.934 | 18.934 | 18.934 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043258 | 0.043258 | 0.043258 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.78 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560414 ave 560414 max 560414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560414 Ave neighs/atom = 140.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20090429952, Press = 0.481980181733234 Setting up Verlet run ... Unit style : metal Current step : 1793000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1793000 -9045.8398 -9045.8398 -9187.51 -9187.51 274.07063 274.07063 93229.485 93229.485 3406.9356 3406.9356 1794000 -9047.916 -9047.916 -9188.4923 -9188.4923 271.95441 271.95441 93329.968 93329.968 -608.55373 -608.55373 Loop time of 18.9169 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.706 | 18.706 | 18.706 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042935 | 0.042935 | 0.042935 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561070 ave 561070 max 561070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561070 Ave neighs/atom = 140.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200006869222, Press = 0.460093066677504 Setting up Verlet run ... Unit style : metal Current step : 1794000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1794000 -9047.916 -9047.916 -9188.4923 -9188.4923 271.95441 271.95441 93329.968 93329.968 -608.55373 -608.55373 1795000 -9048.2847 -9048.2847 -9187.7474 -9187.7474 269.80004 269.80004 93290.938 93290.938 -1119.3362 -1119.3362 Loop time of 18.8561 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.033 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.645 | 18.645 | 18.645 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042862 | 0.042862 | 0.042862 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.79 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560294 ave 560294 max 560294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560294 Ave neighs/atom = 140.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199791690229, Press = 0.495377729179733 Setting up Verlet run ... Unit style : metal Current step : 1795000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1795000 -9048.2847 -9048.2847 -9187.7474 -9187.7474 269.80004 269.80004 93290.938 93290.938 -1119.3362 -1119.3362 1796000 -9050.5035 -9050.5035 -9190.7098 -9190.7098 271.23874 271.23874 93307.861 93307.861 394.57652 394.57652 Loop time of 18.8876 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.945 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.677 | 18.677 | 18.677 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042838 | 0.042838 | 0.042838 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560748 ave 560748 max 560748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560748 Ave neighs/atom = 140.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199341610396, Press = 0.482279904923003 Setting up Verlet run ... Unit style : metal Current step : 1796000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1796000 -9050.5035 -9050.5035 -9190.7098 -9190.7098 271.23874 271.23874 93307.861 93307.861 394.57652 394.57652 1797000 -9044.8615 -9044.8615 -9187.5393 -9187.5393 276.01998 276.01998 93313.251 93313.251 2800.6157 2800.6157 Loop time of 19.7743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.369 ns/day, 5.493 hours/ns, 50.571 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.544 | 19.544 | 19.544 | 0.0 | 98.83 Neigh | 0.014172 | 0.014172 | 0.014172 | 0.0 | 0.07 Comm | 0.04562 | 0.04562 | 0.04562 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1517 | 0.1517 | 0.1517 | 0.0 | 0.77 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561726 ave 561726 max 561726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561726 Ave neighs/atom = 140.431 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198781867617, Press = 0.487173173100333 Setting up Verlet run ... Unit style : metal Current step : 1797000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1797000 -9044.8615 -9044.8615 -9187.5393 -9187.5393 276.01998 276.01998 93313.251 93313.251 2800.6157 2800.6157 1798000 -9046.1891 -9046.1891 -9186.7461 -9186.7461 271.917 271.917 93320.548 93320.548 -2218.4123 -2218.4123 Loop time of 19.3093 on 1 procs for 1000 steps with 4000 atoms Performance: 4.475 ns/day, 5.364 hours/ns, 51.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.097 | 19.097 | 19.097 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043145 | 0.043145 | 0.043145 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.78 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560612 ave 560612 max 560612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560612 Ave neighs/atom = 140.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19893537497, Press = 0.484851969272565 Setting up Verlet run ... Unit style : metal Current step : 1798000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1798000 -9046.1891 -9046.1891 -9186.7461 -9186.7461 271.917 271.917 93320.548 93320.548 -2218.4123 -2218.4123 1799000 -9049.4559 -9049.4559 -9190.1204 -9190.1204 272.12511 272.12511 93290.312 93290.312 -422.3642 -422.3642 Loop time of 20.0564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.308 ns/day, 5.571 hours/ns, 49.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.838 | 19.838 | 19.838 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044806 | 0.044806 | 0.044806 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.77 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560234 ave 560234 max 560234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560234 Ave neighs/atom = 140.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199183109653, Press = 0.479390177082255 Setting up Verlet run ... Unit style : metal Current step : 1799000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1799000 -9049.4559 -9049.4559 -9190.1204 -9190.1204 272.12511 272.12511 93290.312 93290.312 -422.3642 -422.3642 1800000 -9043.5786 -9043.5786 -9188.4836 -9188.4836 280.32857 280.32857 93363.646 93363.646 -1046.7571 -1046.7571 Loop time of 18.9917 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.275 hours/ns, 52.655 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.78 | 18.78 | 18.78 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043259 | 0.043259 | 0.043259 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560618 ave 560618 max 560618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560618 Ave neighs/atom = 140.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199059015337, Press = 0.468555756356337 Setting up Verlet run ... Unit style : metal Current step : 1800000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1800000 -9043.5786 -9043.5786 -9188.4836 -9188.4836 280.32857 280.32857 93363.646 93363.646 -1046.7571 -1046.7571 1801000 -9047.995 -9047.995 -9187.7525 -9187.7525 270.37045 270.37045 93377.503 93377.503 -1639.1553 -1639.1553 Loop time of 19.4035 on 1 procs for 1000 steps with 4000 atoms Performance: 4.453 ns/day, 5.390 hours/ns, 51.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.19 | 19.19 | 19.19 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043524 | 0.043524 | 0.043524 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.78 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560510 ave 560510 max 560510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560510 Ave neighs/atom = 140.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199858808269, Press = 0.476005263618297 Setting up Verlet run ... Unit style : metal Current step : 1801000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1801000 -9047.995 -9047.995 -9187.7525 -9187.7525 270.37045 270.37045 93377.503 93377.503 -1639.1553 -1639.1553 1802000 -9044.3267 -9044.3267 -9186.2398 -9186.2398 274.54047 274.54047 93375.679 93375.679 -2185.0951 -2185.0951 Loop time of 19.1194 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.303 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.907 | 18.907 | 18.907 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04349 | 0.04349 | 0.04349 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560106 ave 560106 max 560106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560106 Ave neighs/atom = 140.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200187689913, Press = 0.470383997021654 Setting up Verlet run ... Unit style : metal Current step : 1802000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1802000 -9044.3267 -9044.3267 -9186.2398 -9186.2398 274.54047 274.54047 93375.679 93375.679 -2185.0951 -2185.0951 1803000 -9048.2175 -9048.2175 -9187.8636 -9187.8636 270.15479 270.15479 93318.715 93318.715 2254.0596 2254.0596 Loop time of 19.5161 on 1 procs for 1000 steps with 4000 atoms Performance: 4.427 ns/day, 5.421 hours/ns, 51.240 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.302 | 19.302 | 19.302 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043503 | 0.043503 | 0.043503 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15155 | 0.15155 | 0.15155 | 0.0 | 0.78 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560100 ave 560100 max 560100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560100 Ave neighs/atom = 140.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199653173459, Press = 0.467472210393393 Setting up Verlet run ... Unit style : metal Current step : 1803000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1803000 -9048.2175 -9048.2175 -9187.8636 -9187.8636 270.15479 270.15479 93318.715 93318.715 2254.0596 2254.0596 1804000 -9044.3872 -9044.3872 -9185.5132 -9185.5132 273.01783 273.01783 93395.265 93395.265 -1897.059 -1897.059 Loop time of 19.2637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.911 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.033 | 19.033 | 19.033 | 0.0 | 98.80 Neigh | 0.018548 | 0.018548 | 0.018548 | 0.0 | 0.10 Comm | 0.043643 | 0.043643 | 0.043643 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.78 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560260 ave 560260 max 560260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560260 Ave neighs/atom = 140.065 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.199276247386, Press = 0.469902561154154 Setting up Verlet run ... Unit style : metal Current step : 1804000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1804000 -9044.3872 -9044.3872 -9185.5132 -9185.5132 273.01783 273.01783 93395.265 93395.265 -1897.059 -1897.059 1805000 -9053.7098 -9053.7098 -9190.7539 -9190.7539 265.12121 265.12121 93296.48 93296.48 -927.38349 -927.38349 Loop time of 18.539 on 1 procs for 1000 steps with 4000 atoms Performance: 4.660 ns/day, 5.150 hours/ns, 53.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.329 | 18.329 | 18.329 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042782 | 0.042782 | 0.042782 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14826 | 0.14826 | 0.14826 | 0.0 | 0.80 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560096 ave 560096 max 560096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560096 Ave neighs/atom = 140.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198845384855, Press = 0.476038539746227 Setting up Verlet run ... Unit style : metal Current step : 1805000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1805000 -9053.7098 -9053.7098 -9190.7539 -9190.7539 265.12121 265.12121 93296.48 93296.48 -927.38349 -927.38349 1806000 -9046.924 -9046.924 -9186.0797 -9186.0797 269.20622 269.20622 93316.382 93316.382 -907.01595 -907.01595 Loop time of 19.3941 on 1 procs for 1000 steps with 4000 atoms Performance: 4.455 ns/day, 5.387 hours/ns, 51.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.18 | 19.18 | 19.18 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043607 | 0.043607 | 0.043607 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15101 | 0.15101 | 0.15101 | 0.0 | 0.78 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560766 ave 560766 max 560766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560766 Ave neighs/atom = 140.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198208285489, Press = 0.464597691969125 Setting up Verlet run ... Unit style : metal Current step : 1806000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1806000 -9046.924 -9046.924 -9186.0797 -9186.0797 269.20622 269.20622 93316.382 93316.382 -907.01595 -907.01595 1807000 -9050.0746 -9050.0746 -9189.7598 -9189.7598 270.23044 270.23044 93263.902 93263.902 2657.4849 2657.4849 Loop time of 19.0175 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.583 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.806 | 18.806 | 18.806 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043137 | 0.043137 | 0.043137 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.79 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560590 ave 560590 max 560590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560590 Ave neighs/atom = 140.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197442320554, Press = 0.48579785642433 Setting up Verlet run ... Unit style : metal Current step : 1807000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1807000 -9050.0746 -9050.0746 -9189.7598 -9189.7598 270.23044 270.23044 93263.902 93263.902 2657.4849 2657.4849 1808000 -9044.3674 -9044.3674 -9187.0268 -9187.0268 275.98427 275.98427 93313.682 93313.682 -692.18071 -692.18071 Loop time of 18.8897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.679 | 18.679 | 18.679 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042834 | 0.042834 | 0.042834 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.79 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560892 ave 560892 max 560892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560892 Ave neighs/atom = 140.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19772124849, Press = 0.480609072318998 Setting up Verlet run ... Unit style : metal Current step : 1808000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1808000 -9044.3674 -9044.3674 -9187.0268 -9187.0268 275.98427 275.98427 93313.682 93313.682 -692.18071 -692.18071 1809000 -9048.1015 -9048.1015 -9188.5753 -9188.5753 271.75615 271.75615 93347.902 93347.902 -170.02256 -170.02256 Loop time of 19.7999 on 1 procs for 1000 steps with 4000 atoms Performance: 4.364 ns/day, 5.500 hours/ns, 50.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.585 | 19.585 | 19.585 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044032 | 0.044032 | 0.044032 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15211 | 0.15211 | 0.15211 | 0.0 | 0.77 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560420 ave 560420 max 560420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560420 Ave neighs/atom = 140.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197232774324, Press = 0.483168930058385 Setting up Verlet run ... Unit style : metal Current step : 1809000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1809000 -9048.1015 -9048.1015 -9188.5753 -9188.5753 271.75615 271.75615 93347.902 93347.902 -170.02256 -170.02256 1810000 -9046.9535 -9046.9535 -9188.3427 -9188.3427 273.52695 273.52695 93313.28 93313.28 2034.6061 2034.6061 Loop time of 18.8967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.919 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.686 | 18.686 | 18.686 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042987 | 0.042987 | 0.042987 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.79 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560168 ave 560168 max 560168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560168 Ave neighs/atom = 140.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196796921497, Press = 0.476150849986141 Setting up Verlet run ... Unit style : metal Current step : 1810000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1810000 -9046.9535 -9046.9535 -9188.3427 -9188.3427 273.52695 273.52695 93313.28 93313.28 2034.6061 2034.6061 1811000 -9047.1734 -9047.1734 -9187.0742 -9187.0742 270.64765 270.64765 93368.918 93368.918 -1704.2899 -1704.2899 Loop time of 19.1564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.321 hours/ns, 52.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.945 | 18.945 | 18.945 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043197 | 0.043197 | 0.043197 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.78 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560784 ave 560784 max 560784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560784 Ave neighs/atom = 140.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196772155392, Press = 0.487074816609341 Setting up Verlet run ... Unit style : metal Current step : 1811000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1811000 -9047.1734 -9047.1734 -9187.0742 -9187.0742 270.64765 270.64765 93368.918 93368.918 -1704.2899 -1704.2899 1812000 -9043.9776 -9043.9776 -9183.5972 -9183.5972 270.10362 270.10362 93319.806 93319.806 1237.8019 1237.8019 Loop time of 18.4945 on 1 procs for 1000 steps with 4000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.070 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.286 | 18.286 | 18.286 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042234 | 0.042234 | 0.042234 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.80 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560242 ave 560242 max 560242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560242 Ave neighs/atom = 140.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19798153013, Press = 0.468823109785152 Setting up Verlet run ... Unit style : metal Current step : 1812000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1812000 -9043.9776 -9043.9776 -9183.5972 -9183.5972 270.10362 270.10362 93319.806 93319.806 1237.8019 1237.8019 1813000 -9048.6484 -9048.6484 -9187.9572 -9187.9572 269.50234 269.50234 93336.326 93336.326 -3067.5004 -3067.5004 Loop time of 20.4258 on 1 procs for 1000 steps with 4000 atoms Performance: 4.230 ns/day, 5.674 hours/ns, 48.958 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.207 | 20.207 | 20.207 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044791 | 0.044791 | 0.044791 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15455 | 0.15455 | 0.15455 | 0.0 | 0.76 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560500 ave 560500 max 560500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560500 Ave neighs/atom = 140.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197922193816, Press = 0.470063774651819 Setting up Verlet run ... Unit style : metal Current step : 1813000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1813000 -9048.6484 -9048.6484 -9187.9572 -9187.9572 269.50234 269.50234 93336.326 93336.326 -3067.5004 -3067.5004 1814000 -9049.6623 -9049.6623 -9190.2828 -9190.2828 272.03988 272.03988 93264.505 93264.505 3590.2999 3590.2999 Loop time of 19.1863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.121 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.974 | 18.974 | 18.974 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043398 | 0.043398 | 0.043398 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14996 | 0.14996 | 0.14996 | 0.0 | 0.78 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560668 ave 560668 max 560668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560668 Ave neighs/atom = 140.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197868505769, Press = 0.479978319727399 Setting up Verlet run ... Unit style : metal Current step : 1814000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1814000 -9049.6623 -9049.6623 -9190.2828 -9190.2828 272.03988 272.03988 93264.505 93264.505 3590.2999 3590.2999 1815000 -9047.8094 -9047.8094 -9189.2286 -9189.2286 273.5852 273.5852 93376.582 93376.582 -5756.5537 -5756.5537 Loop time of 18.2723 on 1 procs for 1000 steps with 4000 atoms Performance: 4.728 ns/day, 5.076 hours/ns, 54.728 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.065 | 18.065 | 18.065 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042297 | 0.042297 | 0.042297 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14679 | 0.14679 | 0.14679 | 0.0 | 0.80 Other | | 0.01825 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560828 ave 560828 max 560828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560828 Ave neighs/atom = 140.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198566722701, Press = 0.469685084487529 Setting up Verlet run ... Unit style : metal Current step : 1815000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1815000 -9047.8094 -9047.8094 -9189.2286 -9189.2286 273.5852 273.5852 93376.582 93376.582 -5756.5537 -5756.5537 1816000 -9044.2008 -9044.2008 -9187.6609 -9187.6609 277.53323 277.53323 93261.615 93261.615 584.81979 584.81979 Loop time of 17.7448 on 1 procs for 1000 steps with 4000 atoms Performance: 4.869 ns/day, 4.929 hours/ns, 56.355 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.54 | 17.54 | 17.54 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041812 | 0.041812 | 0.041812 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1451 | 0.1451 | 0.1451 | 0.0 | 0.82 Other | | 0.01814 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560386 ave 560386 max 560386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560386 Ave neighs/atom = 140.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198670265948, Press = 0.485543493702208 Setting up Verlet run ... Unit style : metal Current step : 1816000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1816000 -9044.2008 -9044.2008 -9187.6609 -9187.6609 277.53323 277.53323 93261.615 93261.615 584.81979 584.81979 1817000 -9048.1176 -9048.1176 -9190.2046 -9190.2046 274.87693 274.87693 93228.476 93228.476 2581.2741 2581.2741 Loop time of 19.5281 on 1 procs for 1000 steps with 4000 atoms Performance: 4.424 ns/day, 5.424 hours/ns, 51.208 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.314 | 19.314 | 19.314 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043927 | 0.043927 | 0.043927 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 0.77 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561048 ave 561048 max 561048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561048 Ave neighs/atom = 140.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19864736985, Press = 0.470882079371615 Setting up Verlet run ... Unit style : metal Current step : 1817000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1817000 -9048.1176 -9048.1176 -9190.2046 -9190.2046 274.87693 274.87693 93228.476 93228.476 2581.2741 2581.2741 1818000 -9045.656 -9045.656 -9183.9408 -9183.9408 267.52138 267.52138 93370.279 93370.279 110.27722 110.27722 Loop time of 18.8352 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.092 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.625 | 18.625 | 18.625 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042967 | 0.042967 | 0.042967 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561146 ave 561146 max 561146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561146 Ave neighs/atom = 140.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199116086295, Press = 0.454528401460553 Setting up Verlet run ... Unit style : metal Current step : 1818000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1818000 -9045.656 -9045.656 -9183.9408 -9183.9408 267.52138 267.52138 93370.279 93370.279 110.27722 110.27722 1819000 -9048.475 -9048.475 -9188.5957 -9188.5957 271.07287 271.07287 93273.298 93273.298 3001.1437 3001.1437 Loop time of 19.703 on 1 procs for 1000 steps with 4000 atoms Performance: 4.385 ns/day, 5.473 hours/ns, 50.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.488 | 19.488 | 19.488 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044127 | 0.044127 | 0.044127 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.77 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560326 ave 560326 max 560326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560326 Ave neighs/atom = 140.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198371504993, Press = 0.475509223220674 Setting up Verlet run ... Unit style : metal Current step : 1819000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1819000 -9048.475 -9048.475 -9188.5957 -9188.5957 271.07287 271.07287 93273.298 93273.298 3001.1437 3001.1437 1820000 -9047.1637 -9047.1637 -9188.496 -9188.496 273.41691 273.41691 93350.911 93350.911 -1226.9821 -1226.9821 Loop time of 19.8459 on 1 procs for 1000 steps with 4000 atoms Performance: 4.354 ns/day, 5.513 hours/ns, 50.388 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.63 | 19.63 | 19.63 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04409 | 0.04409 | 0.04409 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.77 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560808 ave 560808 max 560808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560808 Ave neighs/atom = 140.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198384010044, Press = 0.467389971356997 Setting up Verlet run ... Unit style : metal Current step : 1820000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1820000 -9047.1637 -9047.1637 -9188.496 -9188.496 273.41691 273.41691 93350.911 93350.911 -1226.9821 -1226.9821 1821000 -9042.7485 -9042.7485 -9187.2192 -9187.2192 279.48835 279.48835 93259.663 93259.663 -341.23647 -341.23647 Loop time of 20.0508 on 1 procs for 1000 steps with 4000 atoms Performance: 4.309 ns/day, 5.570 hours/ns, 49.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.834 | 19.834 | 19.834 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044129 | 0.044129 | 0.044129 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.77 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560320 ave 560320 max 560320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560320 Ave neighs/atom = 140.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198387502704, Press = 0.462029666675347 Setting up Verlet run ... Unit style : metal Current step : 1821000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1821000 -9042.7485 -9042.7485 -9187.2192 -9187.2192 279.48835 279.48835 93259.663 93259.663 -341.23647 -341.23647 1822000 -9048.6761 -9048.6761 -9191.3924 -9191.3924 276.09425 276.09425 93288.184 93288.184 567.23416 567.23416 Loop time of 18.3946 on 1 procs for 1000 steps with 4000 atoms Performance: 4.697 ns/day, 5.110 hours/ns, 54.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.186 | 18.186 | 18.186 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042207 | 0.042207 | 0.042207 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14682 | 0.14682 | 0.14682 | 0.0 | 0.80 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560870 ave 560870 max 560870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560870 Ave neighs/atom = 140.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199106915405, Press = 0.459889880840013 Setting up Verlet run ... Unit style : metal Current step : 1822000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1822000 -9048.6761 -9048.6761 -9191.3924 -9191.3924 276.09425 276.09425 93288.184 93288.184 567.23416 567.23416 1823000 -9043.8714 -9043.8714 -9186.5343 -9186.5343 275.99107 275.99107 93327.476 93327.476 306.67516 306.67516 Loop time of 19.567 on 1 procs for 1000 steps with 4000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.353 | 19.353 | 19.353 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04364 | 0.04364 | 0.04364 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.77 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560692 ave 560692 max 560692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560692 Ave neighs/atom = 140.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199849253704, Press = 0.457061213811363 Setting up Verlet run ... Unit style : metal Current step : 1823000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1823000 -9043.8714 -9043.8714 -9186.5343 -9186.5343 275.99107 275.99107 93327.476 93327.476 306.67516 306.67516 1824000 -9051.3508 -9051.3508 -9191.7603 -9191.7603 271.63179 271.63179 93264.268 93264.268 2231.5171 2231.5171 Loop time of 19.3962 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.388 hours/ns, 51.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.183 | 19.183 | 19.183 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043464 | 0.043464 | 0.043464 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.78 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560430 ave 560430 max 560430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560430 Ave neighs/atom = 140.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199505902852, Press = 0.473714894139103 Setting up Verlet run ... Unit style : metal Current step : 1824000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1824000 -9051.3508 -9051.3508 -9191.7603 -9191.7603 271.63179 271.63179 93264.268 93264.268 2231.5171 2231.5171 1825000 -9048.6405 -9048.6405 -9187.6261 -9187.6261 268.87698 268.87698 93412.03 93412.03 -2461.8663 -2461.8663 Loop time of 19.592 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.442 hours/ns, 51.041 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.378 | 19.378 | 19.378 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043693 | 0.043693 | 0.043693 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.77 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560698 ave 560698 max 560698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560698 Ave neighs/atom = 140.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198816519293, Press = 0.453298282060181 Setting up Verlet run ... Unit style : metal Current step : 1825000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1825000 -9048.6405 -9048.6405 -9187.6261 -9187.6261 268.87698 268.87698 93412.03 93412.03 -2461.8663 -2461.8663 1826000 -9047.2942 -9047.2942 -9185.1588 -9185.1588 266.70837 266.70837 93332.257 93332.257 -301.52103 -301.52103 Loop time of 20.1311 on 1 procs for 1000 steps with 4000 atoms Performance: 4.292 ns/day, 5.592 hours/ns, 49.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.913 | 19.913 | 19.913 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044354 | 0.044354 | 0.044354 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15401 | 0.15401 | 0.15401 | 0.0 | 0.77 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559646 ave 559646 max 559646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559646 Ave neighs/atom = 139.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198326874061, Press = 0.451631301749958 Setting up Verlet run ... Unit style : metal Current step : 1826000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1826000 -9047.2942 -9047.2942 -9185.1588 -9185.1588 266.70837 266.70837 93332.257 93332.257 -301.52103 -301.52103 1827000 -9054.5549 -9054.5549 -9190.1259 -9190.1259 262.27145 262.27145 93326.988 93326.988 -3118.9052 -3118.9052 Loop time of 18.8864 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.675 | 18.675 | 18.675 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043259 | 0.043259 | 0.043259 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.79 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560600 ave 560600 max 560600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560600 Ave neighs/atom = 140.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197597546953, Press = 0.471146354325825 Setting up Verlet run ... Unit style : metal Current step : 1827000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1827000 -9054.5549 -9054.5549 -9190.1259 -9190.1259 262.27145 262.27145 93326.988 93326.988 -3118.9052 -3118.9052 1828000 -9046.0811 -9046.0811 -9190.0955 -9190.0955 278.60564 278.60564 93308.905 93308.905 1054.3975 1054.3975 Loop time of 19.1601 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.322 hours/ns, 52.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.948 | 18.948 | 18.948 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042994 | 0.042994 | 0.042994 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.79 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560510 ave 560510 max 560510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560510 Ave neighs/atom = 140.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197708830169, Press = 0.466427263165089 Setting up Verlet run ... Unit style : metal Current step : 1828000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1828000 -9046.0811 -9046.0811 -9190.0955 -9190.0955 278.60564 278.60564 93308.905 93308.905 1054.3975 1054.3975 1829000 -9052.0113 -9052.0113 -9190.0929 -9190.0929 267.12817 267.12817 93313.34 93313.34 1028.5929 1028.5929 Loop time of 19.6862 on 1 procs for 1000 steps with 4000 atoms Performance: 4.389 ns/day, 5.468 hours/ns, 50.797 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.471 | 19.471 | 19.471 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044136 | 0.044136 | 0.044136 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15148 | 0.15148 | 0.15148 | 0.0 | 0.77 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560774 ave 560774 max 560774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560774 Ave neighs/atom = 140.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197233455373, Press = 0.463547816633845 Setting up Verlet run ... Unit style : metal Current step : 1829000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1829000 -9052.0113 -9052.0113 -9190.0929 -9190.0929 267.12817 267.12817 93313.34 93313.34 1028.5929 1028.5929 1830000 -9045.0382 -9045.0382 -9187.3692 -9187.3692 275.34899 275.34899 93317.872 93317.872 -1871.6754 -1871.6754 Loop time of 19.3187 on 1 procs for 1000 steps with 4000 atoms Performance: 4.472 ns/day, 5.366 hours/ns, 51.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.106 | 19.106 | 19.106 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043335 | 0.043335 | 0.043335 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.78 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560456 ave 560456 max 560456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560456 Ave neighs/atom = 140.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197000506252, Press = 0.458851578494294 Setting up Verlet run ... Unit style : metal Current step : 1830000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1830000 -9045.0382 -9045.0382 -9187.3692 -9187.3692 275.34899 275.34899 93317.872 93317.872 -1871.6754 -1871.6754 1831000 -9050.6571 -9050.6571 -9190.6126 -9190.6126 270.75351 270.75351 93346.166 93346.166 -2089.4744 -2089.4744 Loop time of 18.6454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.434 | 18.434 | 18.434 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042854 | 0.042854 | 0.042854 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.80 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560544 ave 560544 max 560544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560544 Ave neighs/atom = 140.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196448083982, Press = 0.441370262354511 Setting up Verlet run ... Unit style : metal Current step : 1831000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1831000 -9050.6571 -9050.6571 -9190.6126 -9190.6126 270.75351 270.75351 93346.166 93346.166 -2089.4744 -2089.4744 1832000 -9047.6124 -9047.6124 -9190.0089 -9190.0089 275.47569 275.47569 93383.533 93383.533 -1164.1236 -1164.1236 Loop time of 18.1575 on 1 procs for 1000 steps with 4000 atoms Performance: 4.758 ns/day, 5.044 hours/ns, 55.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.951 | 17.951 | 17.951 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042027 | 0.042027 | 0.042027 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14633 | 0.14633 | 0.14633 | 0.0 | 0.81 Other | | 0.0182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560312 ave 560312 max 560312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560312 Ave neighs/atom = 140.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196909836694, Press = 0.459131434970807 Setting up Verlet run ... Unit style : metal Current step : 1832000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1832000 -9047.6124 -9047.6124 -9190.0089 -9190.0089 275.47569 275.47569 93383.533 93383.533 -1164.1236 -1164.1236 1833000 -9048.1832 -9048.1832 -9187.934 -9187.934 270.35749 270.35749 93311.882 93311.882 509.80783 509.80783 Loop time of 19.3879 on 1 procs for 1000 steps with 4000 atoms Performance: 4.456 ns/day, 5.386 hours/ns, 51.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.175 | 19.175 | 19.175 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043581 | 0.043581 | 0.043581 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15037 | 0.15037 | 0.15037 | 0.0 | 0.78 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560056 ave 560056 max 560056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560056 Ave neighs/atom = 140.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197670184121, Press = 0.461646162337575 Setting up Verlet run ... Unit style : metal Current step : 1833000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1833000 -9048.1832 -9048.1832 -9187.934 -9187.934 270.35749 270.35749 93311.882 93311.882 509.80783 509.80783 1834000 -9050.5084 -9050.5084 -9194.6328 -9194.6328 278.81853 278.81853 93277.67 93277.67 1813.7761 1813.7761 Loop time of 19.7889 on 1 procs for 1000 steps with 4000 atoms Performance: 4.366 ns/day, 5.497 hours/ns, 50.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.573 | 19.573 | 19.573 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043907 | 0.043907 | 0.043907 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15258 | 0.15258 | 0.15258 | 0.0 | 0.77 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560734 ave 560734 max 560734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560734 Ave neighs/atom = 140.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198431312722, Press = 0.46402528726966 Setting up Verlet run ... Unit style : metal Current step : 1834000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1834000 -9050.5084 -9050.5084 -9194.6328 -9194.6328 278.81853 278.81853 93277.67 93277.67 1813.7761 1813.7761 1835000 -9051.6666 -9051.6666 -9189.9422 -9189.9422 267.50363 267.50363 93307.812 93307.812 1776.8374 1776.8374 Loop time of 19.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.2 | 19.2 | 19.2 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04338 | 0.04338 | 0.04338 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.78 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560728 ave 560728 max 560728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560728 Ave neighs/atom = 140.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198791773231, Press = 0.45160561284569 Setting up Verlet run ... Unit style : metal Current step : 1835000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1835000 -9051.6666 -9051.6666 -9189.9422 -9189.9422 267.50363 267.50363 93307.812 93307.812 1776.8374 1776.8374 1836000 -9050.1196 -9050.1196 -9191.0664 -9191.0664 272.67128 272.67128 93366.703 93366.703 2714.3129 2714.3129 Loop time of 18.9549 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.265 hours/ns, 52.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.744 | 18.744 | 18.744 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04312 | 0.04312 | 0.04312 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.79 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560604 ave 560604 max 560604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560604 Ave neighs/atom = 140.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198542909377, Press = 0.457576385646084 Setting up Verlet run ... Unit style : metal Current step : 1836000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1836000 -9050.1196 -9050.1196 -9191.0664 -9191.0664 272.67128 272.67128 93366.703 93366.703 2714.3129 2714.3129 1837000 -9049.0524 -9049.0524 -9189.9903 -9189.9903 272.65394 272.65394 93411.824 93411.824 -977.54399 -977.54399 Loop time of 19.8793 on 1 procs for 1000 steps with 4000 atoms Performance: 4.346 ns/day, 5.522 hours/ns, 50.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.664 | 19.664 | 19.664 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043876 | 0.043876 | 0.043876 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15259 | 0.15259 | 0.15259 | 0.0 | 0.77 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560370 ave 560370 max 560370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560370 Ave neighs/atom = 140.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198527633012, Press = 0.452748549414093 Setting up Verlet run ... Unit style : metal Current step : 1837000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1837000 -9049.0524 -9049.0524 -9189.9903 -9189.9903 272.65394 272.65394 93411.824 93411.824 -977.54399 -977.54399 1838000 -9051.5764 -9051.5764 -9193.973 -9193.973 275.47597 275.47597 93305.74 93305.74 -1298.2941 -1298.2941 Loop time of 18.9192 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.708 | 18.708 | 18.708 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043113 | 0.043113 | 0.043113 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1494 | 0.1494 | 0.1494 | 0.0 | 0.79 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559838 ave 559838 max 559838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559838 Ave neighs/atom = 139.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197817170918, Press = 0.433531879123822 Setting up Verlet run ... Unit style : metal Current step : 1838000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1838000 -9051.5764 -9051.5764 -9193.973 -9193.973 275.47597 275.47597 93305.74 93305.74 -1298.2941 -1298.2941 1839000 -9042.8339 -9042.8339 -9185.3324 -9185.3324 275.67297 275.67297 93401.479 93401.479 -1895.1778 -1895.1778 Loop time of 18.9667 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.269 hours/ns, 52.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.755 | 18.755 | 18.755 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043592 | 0.043592 | 0.043592 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.79 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560276 ave 560276 max 560276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560276 Ave neighs/atom = 140.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198306956346, Press = 0.467663836279007 Setting up Verlet run ... Unit style : metal Current step : 1839000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1839000 -9042.8339 -9042.8339 -9185.3324 -9185.3324 275.67297 275.67297 93401.479 93401.479 -1895.1778 -1895.1778 1840000 -9050.2189 -9050.2189 -9189.6005 -9189.6005 269.64315 269.64315 93376.128 93376.128 -3220.6154 -3220.6154 Loop time of 19.5419 on 1 procs for 1000 steps with 4000 atoms Performance: 4.421 ns/day, 5.428 hours/ns, 51.172 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.328 | 19.328 | 19.328 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043402 | 0.043402 | 0.043402 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15156 | 0.15156 | 0.15156 | 0.0 | 0.78 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559956 ave 559956 max 559956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559956 Ave neighs/atom = 139.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198934201153, Press = 0.455021966150695 Setting up Verlet run ... Unit style : metal Current step : 1840000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1840000 -9050.2189 -9050.2189 -9189.6005 -9189.6005 269.64315 269.64315 93376.128 93376.128 -3220.6154 -3220.6154 1841000 -9052.3405 -9052.3405 -9190.1548 -9190.1548 266.61108 266.61108 93382.098 93382.098 -2819.2962 -2819.2962 Loop time of 18.7857 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.576 | 18.576 | 18.576 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042628 | 0.042628 | 0.042628 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14804 | 0.14804 | 0.14804 | 0.0 | 0.79 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560316 ave 560316 max 560316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560316 Ave neighs/atom = 140.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199483268954, Press = 0.446703846603165 Setting up Verlet run ... Unit style : metal Current step : 1841000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1841000 -9052.3405 -9052.3405 -9190.1548 -9190.1548 266.61108 266.61108 93382.098 93382.098 -2819.2962 -2819.2962 1842000 -9048.8584 -9048.8584 -9189.1428 -9189.1428 271.3896 271.3896 93381.239 93381.239 -607.81935 -607.81935 Loop time of 19.5133 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.3 | 19.3 | 19.3 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043703 | 0.043703 | 0.043703 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15109 | 0.15109 | 0.15109 | 0.0 | 0.77 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560338 ave 560338 max 560338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560338 Ave neighs/atom = 140.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199306807287, Press = 0.450256201311072 Setting up Verlet run ... Unit style : metal Current step : 1842000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1842000 -9048.8584 -9048.8584 -9189.1428 -9189.1428 271.3896 271.3896 93381.239 93381.239 -607.81935 -607.81935 1843000 -9052.6956 -9052.6956 -9192.5691 -9192.5691 270.59479 270.59479 93401.777 93401.777 -3191.6436 -3191.6436 Loop time of 19.1659 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.176 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.953 | 18.953 | 18.953 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043315 | 0.043315 | 0.043315 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.78 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559860 ave 559860 max 559860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559860 Ave neighs/atom = 139.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198920678767, Press = 0.454291356367259 Setting up Verlet run ... Unit style : metal Current step : 1843000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1843000 -9052.6956 -9052.6956 -9192.5691 -9192.5691 270.59479 270.59479 93401.777 93401.777 -3191.6436 -3191.6436 1844000 -9047.7915 -9047.7915 -9188.9861 -9188.9861 273.15056 273.15056 93402.596 93402.596 -3582.8139 -3582.8139 Loop time of 18.276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.728 ns/day, 5.077 hours/ns, 54.716 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.036 | 18.036 | 18.036 | 0.0 | 98.69 Neigh | 0.032005 | 0.032005 | 0.032005 | 0.0 | 0.18 Comm | 0.042383 | 0.042383 | 0.042383 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14717 | 0.14717 | 0.14717 | 0.0 | 0.81 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560778 ave 560778 max 560778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560778 Ave neighs/atom = 140.195 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.198001545213, Press = 0.453483211705227 Setting up Verlet run ... Unit style : metal Current step : 1844000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1844000 -9047.7915 -9047.7915 -9188.9861 -9188.9861 273.15056 273.15056 93402.596 93402.596 -3582.8139 -3582.8139 1845000 -9054.9266 -9054.9266 -9192.3761 -9192.3761 265.90534 265.90534 93300.659 93300.659 2101.7913 2101.7913 Loop time of 19.7284 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.480 hours/ns, 50.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.514 | 19.514 | 19.514 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043781 | 0.043781 | 0.043781 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15198 | 0.15198 | 0.15198 | 0.0 | 0.77 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559966 ave 559966 max 559966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559966 Ave neighs/atom = 139.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197616564584, Press = 0.443736868734117 Setting up Verlet run ... Unit style : metal Current step : 1845000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1845000 -9054.9266 -9054.9266 -9192.3761 -9192.3761 265.90534 265.90534 93300.659 93300.659 2101.7913 2101.7913 1846000 -9049.5446 -9049.5446 -9188.8001 -9188.8001 269.39927 269.39927 93336.861 93336.861 -558.92122 -558.92122 Loop time of 19.3738 on 1 procs for 1000 steps with 4000 atoms Performance: 4.460 ns/day, 5.382 hours/ns, 51.616 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.161 | 19.161 | 19.161 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04375 | 0.04375 | 0.04375 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.78 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560840 ave 560840 max 560840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560840 Ave neighs/atom = 140.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197029915863, Press = 0.458351586898668 Setting up Verlet run ... Unit style : metal Current step : 1846000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1846000 -9049.5446 -9049.5446 -9188.8001 -9188.8001 269.39927 269.39927 93336.861 93336.861 -558.92122 -558.92122 1847000 -9052.3257 -9052.3257 -9192.2328 -9192.2328 270.65982 270.65982 93391.055 93391.055 -1.1614087 -1.1614087 Loop time of 19.0247 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.813 | 18.813 | 18.813 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042956 | 0.042956 | 0.042956 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.79 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560132 ave 560132 max 560132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560132 Ave neighs/atom = 140.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197820904518, Press = 0.462463597082007 Setting up Verlet run ... Unit style : metal Current step : 1847000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1847000 -9052.3257 -9052.3257 -9192.2328 -9192.2328 270.65982 270.65982 93391.055 93391.055 -1.1614087 -1.1614087 1848000 -9047.8073 -9047.8073 -9191.7134 -9191.7134 278.39596 278.39596 93319.751 93319.751 235.09394 235.09394 Loop time of 19.4569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.405 hours/ns, 51.396 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.225 | 19.225 | 19.225 | 0.0 | 98.81 Neigh | 0.018525 | 0.018525 | 0.018525 | 0.0 | 0.10 Comm | 0.04391 | 0.04391 | 0.04391 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.78 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560136 ave 560136 max 560136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560136 Ave neighs/atom = 140.034 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.197255926988, Press = 0.451719451583608 Setting up Verlet run ... Unit style : metal Current step : 1848000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1848000 -9047.8073 -9047.8073 -9191.7134 -9191.7134 278.39596 278.39596 93319.751 93319.751 235.09394 235.09394 1849000 -9055.581 -9055.581 -9191.3169 -9191.3169 262.59029 262.59029 93343.595 93343.595 1077.6418 1077.6418 Loop time of 19.1851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.329 hours/ns, 52.124 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.96 | 18.96 | 18.96 | 0.0 | 98.83 Neigh | 0.013986 | 0.013986 | 0.013986 | 0.0 | 0.07 Comm | 0.043144 | 0.043144 | 0.043144 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.78 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560428 ave 560428 max 560428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560428 Ave neighs/atom = 140.107 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.196444891106, Press = 0.466632494166868 Setting up Verlet run ... Unit style : metal Current step : 1849000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1849000 -9055.581 -9055.581 -9191.3169 -9191.3169 262.59029 262.59029 93343.595 93343.595 1077.6418 1077.6418 1850000 -9046.5186 -9046.5186 -9191.6884 -9191.6884 280.84086 280.84086 93362.951 93362.951 3056.1473 3056.1473 Loop time of 19.6666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.393 ns/day, 5.463 hours/ns, 50.848 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.452 | 19.452 | 19.452 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043818 | 0.043818 | 0.043818 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15191 | 0.15191 | 0.15191 | 0.0 | 0.77 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560232 ave 560232 max 560232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560232 Ave neighs/atom = 140.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.196093762456, Press = 0.451944792494036 Setting up Verlet run ... Unit style : metal Current step : 1850000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1850000 -9046.5186 -9046.5186 -9191.6884 -9191.6884 280.84086 280.84086 93362.951 93362.951 3056.1473 3056.1473 1851000 -9049.0275 -9049.0275 -9187.886 -9187.886 268.6311 268.6311 93335.734 93335.734 2054.1143 2054.1143 Loop time of 19.4644 on 1 procs for 1000 steps with 4000 atoms Performance: 4.439 ns/day, 5.407 hours/ns, 51.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.251 | 19.251 | 19.251 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043472 | 0.043472 | 0.043472 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.78 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560286 ave 560286 max 560286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560286 Ave neighs/atom = 140.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19585849841, Press = 0.464649385703 Setting up Verlet run ... Unit style : metal Current step : 1851000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1851000 -9049.0275 -9049.0275 -9187.886 -9187.886 268.6311 268.6311 93335.734 93335.734 2054.1143 2054.1143 1852000 -9046.8355 -9046.8355 -9189.5445 -9189.5445 276.08032 276.08032 93335.882 93335.882 -1843.2196 -1843.2196 Loop time of 19.7521 on 1 procs for 1000 steps with 4000 atoms Performance: 4.374 ns/day, 5.487 hours/ns, 50.627 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.518 | 19.518 | 19.518 | 0.0 | 98.81 Neigh | 0.018784 | 0.018784 | 0.018784 | 0.0 | 0.10 Comm | 0.044325 | 0.044325 | 0.044325 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15218 | 0.15218 | 0.15218 | 0.0 | 0.77 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559866 ave 559866 max 559866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559866 Ave neighs/atom = 139.966 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.195824770266, Press = 0.438282269177265 Setting up Verlet run ... Unit style : metal Current step : 1852000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1852000 -9046.8355 -9046.8355 -9189.5445 -9189.5445 276.08032 276.08032 93335.882 93335.882 -1843.2196 -1843.2196 1853000 -9055.4464 -9055.4464 -9194.1672 -9194.1672 268.36482 268.36482 93402.193 93402.193 -2469.6946 -2469.6946 Loop time of 18.8846 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.674 | 18.674 | 18.674 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042828 | 0.042828 | 0.042828 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.79 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560348 ave 560348 max 560348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560348 Ave neighs/atom = 140.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195489315028, Press = 0.452866057437011 Setting up Verlet run ... Unit style : metal Current step : 1853000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1853000 -9055.4464 -9055.4464 -9194.1672 -9194.1672 268.36482 268.36482 93402.193 93402.193 -2469.6946 -2469.6946 1854000 -9048.3947 -9048.3947 -9190.2935 -9190.2935 274.5129 274.5129 93389.746 93389.746 -504.32262 -504.32262 Loop time of 19.6552 on 1 procs for 1000 steps with 4000 atoms Performance: 4.396 ns/day, 5.460 hours/ns, 50.877 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.44 | 19.44 | 19.44 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043783 | 0.043783 | 0.043783 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15173 | 0.15173 | 0.15173 | 0.0 | 0.77 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559920 ave 559920 max 559920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559920 Ave neighs/atom = 139.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194554444988, Press = 0.456250403238943 Setting up Verlet run ... Unit style : metal Current step : 1854000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1854000 -9048.3947 -9048.3947 -9190.2935 -9190.2935 274.5129 274.5129 93389.746 93389.746 -504.32262 -504.32262 1855000 -9054.518 -9054.518 -9191.186 -9191.186 264.3936 264.3936 93386.542 93386.542 -1683.3604 -1683.3604 Loop time of 19.3612 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.378 hours/ns, 51.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.147 | 19.147 | 19.147 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043442 | 0.043442 | 0.043442 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15163 | 0.15163 | 0.15163 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560228 ave 560228 max 560228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560228 Ave neighs/atom = 140.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193822649531, Press = 0.460346206666471 Setting up Verlet run ... Unit style : metal Current step : 1855000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1855000 -9054.518 -9054.518 -9191.186 -9191.186 264.3936 264.3936 93386.542 93386.542 -1683.3604 -1683.3604 1856000 -9052.3978 -9052.3978 -9191.0395 -9191.0395 268.21186 268.21186 93376.928 93376.928 4.8219407 4.8219407 Loop time of 19.176 on 1 procs for 1000 steps with 4000 atoms Performance: 4.506 ns/day, 5.327 hours/ns, 52.148 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.964 | 18.964 | 18.964 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043443 | 0.043443 | 0.043443 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.78 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560090 ave 560090 max 560090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560090 Ave neighs/atom = 140.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193995212801, Press = 0.458024622255267 Setting up Verlet run ... Unit style : metal Current step : 1856000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1856000 -9052.3978 -9052.3978 -9191.0395 -9191.0395 268.21186 268.21186 93376.928 93376.928 4.8219407 4.8219407 1857000 -9047.9951 -9047.9951 -9189.3783 -9189.3783 273.51536 273.51536 93322.269 93322.269 1608.7874 1608.7874 Loop time of 19.1457 on 1 procs for 1000 steps with 4000 atoms Performance: 4.513 ns/day, 5.318 hours/ns, 52.231 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.914 | 18.914 | 18.914 | 0.0 | 98.79 Neigh | 0.018692 | 0.018692 | 0.018692 | 0.0 | 0.10 Comm | 0.043639 | 0.043639 | 0.043639 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.78 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560376 ave 560376 max 560376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560376 Ave neighs/atom = 140.094 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.194337490477, Press = 0.431423627710383 Setting up Verlet run ... Unit style : metal Current step : 1857000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1857000 -9047.9951 -9047.9951 -9189.3783 -9189.3783 273.51536 273.51536 93322.269 93322.269 1608.7874 1608.7874 1858000 -9049.2589 -9049.2589 -9192.0118 -9192.0118 276.1651 276.1651 93257.193 93257.193 4390.7866 4390.7866 Loop time of 18.6353 on 1 procs for 1000 steps with 4000 atoms Performance: 4.636 ns/day, 5.176 hours/ns, 53.662 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.426 | 18.426 | 18.426 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042706 | 0.042706 | 0.042706 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 0.80 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560526 ave 560526 max 560526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560526 Ave neighs/atom = 140.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19524461983, Press = 0.439039676492401 Setting up Verlet run ... Unit style : metal Current step : 1858000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1858000 -9049.2589 -9049.2589 -9192.0118 -9192.0118 276.1651 276.1651 93257.193 93257.193 4390.7866 4390.7866 1859000 -9048.7134 -9048.7134 -9191.1572 -9191.1572 275.56711 275.56711 93355.287 93355.287 665.89287 665.89287 Loop time of 19.364 on 1 procs for 1000 steps with 4000 atoms Performance: 4.462 ns/day, 5.379 hours/ns, 51.642 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.15 | 19.15 | 19.15 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043894 | 0.043894 | 0.043894 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.78 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561158 ave 561158 max 561158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561158 Ave neighs/atom = 140.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195504562536, Press = 0.440189194161308 Setting up Verlet run ... Unit style : metal Current step : 1859000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1859000 -9048.7134 -9048.7134 -9191.1572 -9191.1572 275.56711 275.56711 93355.287 93355.287 665.89287 665.89287 1860000 -9051.4225 -9051.4225 -9192.8365 -9192.8365 273.57502 273.57502 93299.149 93299.149 -59.339157 -59.339157 Loop time of 19.4652 on 1 procs for 1000 steps with 4000 atoms Performance: 4.439 ns/day, 5.407 hours/ns, 51.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.251 | 19.251 | 19.251 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043646 | 0.043646 | 0.043646 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.78 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560508 ave 560508 max 560508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560508 Ave neighs/atom = 140.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195428374276, Press = 0.460030977819932 Setting up Verlet run ... Unit style : metal Current step : 1860000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1860000 -9051.4225 -9051.4225 -9192.8365 -9192.8365 273.57502 273.57502 93299.149 93299.149 -59.339157 -59.339157 1861000 -9053.8147 -9053.8147 -9192.6348 -9192.6348 268.55695 268.55695 93366.541 93366.541 -125.3043 -125.3043 Loop time of 19.2541 on 1 procs for 1000 steps with 4000 atoms Performance: 4.487 ns/day, 5.348 hours/ns, 51.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.039 | 19.039 | 19.039 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04519 | 0.04519 | 0.04519 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.78 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560660 ave 560660 max 560660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560660 Ave neighs/atom = 140.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19619344304, Press = 0.450558421457909 Setting up Verlet run ... Unit style : metal Current step : 1861000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1861000 -9053.8147 -9053.8147 -9192.6348 -9192.6348 268.55695 268.55695 93366.541 93366.541 -125.3043 -125.3043 1862000 -9048.3826 -9048.3826 -9191.0693 -9191.0693 276.03703 276.03703 93423.27 93423.27 -1162.8985 -1162.8985 Loop time of 19.6749 on 1 procs for 1000 steps with 4000 atoms Performance: 4.391 ns/day, 5.465 hours/ns, 50.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.461 | 19.461 | 19.461 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043639 | 0.043639 | 0.043639 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15124 | 0.15124 | 0.15124 | 0.0 | 0.77 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560358 ave 560358 max 560358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560358 Ave neighs/atom = 140.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195897660082, Press = 0.443360623129888 Setting up Verlet run ... Unit style : metal Current step : 1862000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1862000 -9048.3826 -9048.3826 -9191.0693 -9191.0693 276.03703 276.03703 93423.27 93423.27 -1162.8985 -1162.8985 1863000 -9045.4947 -9045.4947 -9187.4636 -9187.4636 274.6485 274.6485 93415.528 93415.528 -2771.0149 -2771.0149 Loop time of 18.9683 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.269 hours/ns, 52.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.757 | 18.757 | 18.757 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043264 | 0.043264 | 0.043264 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.79 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559708 ave 559708 max 559708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559708 Ave neighs/atom = 139.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.195872403544, Press = 0.444593905917025 Setting up Verlet run ... Unit style : metal Current step : 1863000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1863000 -9045.4947 -9045.4947 -9187.4636 -9187.4636 274.6485 274.6485 93415.528 93415.528 -2771.0149 -2771.0149 1864000 -9051.8584 -9051.8584 -9190.867 -9190.867 268.92144 268.92144 93373.912 93373.912 -1868.2607 -1868.2607 Loop time of 18.4304 on 1 procs for 1000 steps with 4000 atoms Performance: 4.688 ns/day, 5.120 hours/ns, 54.258 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.222 | 18.222 | 18.222 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043108 | 0.043108 | 0.043108 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.80 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559992 ave 559992 max 559992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559992 Ave neighs/atom = 139.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.1968471156, Press = 0.447378958761181 Setting up Verlet run ... Unit style : metal Current step : 1864000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1864000 -9051.8584 -9051.8584 -9190.867 -9190.867 268.92144 268.92144 93373.912 93373.912 -1868.2607 -1868.2607 1865000 -9048.7267 -9048.7267 -9191.4009 -9191.4009 276.01287 276.01287 93459.084 93459.084 -3055.3437 -3055.3437 Loop time of 19.2404 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.345 hours/ns, 51.974 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.011 | 19.011 | 19.011 | 0.0 | 98.81 Neigh | 0.017605 | 0.017605 | 0.017605 | 0.0 | 0.09 Comm | 0.043872 | 0.043872 | 0.043872 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.78 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560390 ave 560390 max 560390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560390 Ave neighs/atom = 140.097 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.196895452568, Press = 0.43436186020532 Setting up Verlet run ... Unit style : metal Current step : 1865000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1865000 -9048.7267 -9048.7267 -9191.4009 -9191.4009 276.01287 276.01287 93459.084 93459.084 -3055.3437 -3055.3437 1866000 -9046.2005 -9046.2005 -9187.8843 -9187.8843 274.09683 274.09683 93413.908 93413.908 1137.9227 1137.9227 Loop time of 19.1253 on 1 procs for 1000 steps with 4000 atoms Performance: 4.518 ns/day, 5.313 hours/ns, 52.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.913 | 18.913 | 18.913 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043257 | 0.043257 | 0.043257 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.78 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559926 ave 559926 max 559926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559926 Ave neighs/atom = 139.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198080456397, Press = 0.465680210232442 Setting up Verlet run ... Unit style : metal Current step : 1866000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1866000 -9046.2005 -9046.2005 -9187.8843 -9187.8843 274.09683 274.09683 93413.908 93413.908 1137.9227 1137.9227 1867000 -9052.2121 -9052.2121 -9191.8391 -9191.8391 270.11793 270.11793 93469.756 93469.756 2834.1103 2834.1103 Loop time of 19.682 on 1 procs for 1000 steps with 4000 atoms Performance: 4.390 ns/day, 5.467 hours/ns, 50.808 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.449 | 19.449 | 19.449 | 0.0 | 98.81 Neigh | 0.018857 | 0.018857 | 0.018857 | 0.0 | 0.10 Comm | 0.043866 | 0.043866 | 0.043866 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15162 | 0.15162 | 0.15162 | 0.0 | 0.77 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560736 ave 560736 max 560736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560736 Ave neighs/atom = 140.184 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.198217644614, Press = 0.442798026047321 Setting up Verlet run ... Unit style : metal Current step : 1867000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1867000 -9052.2121 -9052.2121 -9191.8391 -9191.8391 270.11793 270.11793 93469.756 93469.756 2834.1103 2834.1103 1868000 -9048.5949 -9048.5949 -9189.5304 -9189.5304 272.64935 272.64935 93369.233 93369.233 2312.9718 2312.9718 Loop time of 19.5725 on 1 procs for 1000 steps with 4000 atoms Performance: 4.414 ns/day, 5.437 hours/ns, 51.092 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.358 | 19.358 | 19.358 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043952 | 0.043952 | 0.043952 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15119 | 0.15119 | 0.15119 | 0.0 | 0.77 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559828 ave 559828 max 559828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559828 Ave neighs/atom = 139.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199089723514, Press = 0.445281477361071 Setting up Verlet run ... Unit style : metal Current step : 1868000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1868000 -9048.5949 -9048.5949 -9189.5304 -9189.5304 272.64935 272.64935 93369.233 93369.233 2312.9718 2312.9718 1869000 -9051.8125 -9051.8125 -9191.1918 -9191.1918 269.63887 269.63887 93443.577 93443.577 2169.6327 2169.6327 Loop time of 19.1438 on 1 procs for 1000 steps with 4000 atoms Performance: 4.513 ns/day, 5.318 hours/ns, 52.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.914 | 18.914 | 18.914 | 0.0 | 98.80 Neigh | 0.018322 | 0.018322 | 0.018322 | 0.0 | 0.10 Comm | 0.043422 | 0.043422 | 0.043422 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.78 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559818 ave 559818 max 559818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559818 Ave neighs/atom = 139.954 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.199243224563, Press = 0.436621167777015 Setting up Verlet run ... Unit style : metal Current step : 1869000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1869000 -9051.8125 -9051.8125 -9191.1918 -9191.1918 269.63887 269.63887 93443.577 93443.577 2169.6327 2169.6327 1870000 -9045.7871 -9045.7871 -9189.3577 -9189.3577 277.74699 277.74699 93475.818 93475.818 686.05181 686.05181 Loop time of 19.7681 on 1 procs for 1000 steps with 4000 atoms Performance: 4.371 ns/day, 5.491 hours/ns, 50.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.553 | 19.553 | 19.553 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043948 | 0.043948 | 0.043948 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.77 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560100 ave 560100 max 560100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560100 Ave neighs/atom = 140.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200181448529, Press = 0.445776730575058 Setting up Verlet run ... Unit style : metal Current step : 1870000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1870000 -9045.7871 -9045.7871 -9189.3577 -9189.3577 277.74699 277.74699 93475.818 93475.818 686.05181 686.05181 1871000 -9053.7264 -9053.7264 -9191.3848 -9191.3848 266.30956 266.30956 93522.446 93522.446 -2051.9242 -2051.9242 Loop time of 19.2437 on 1 procs for 1000 steps with 4000 atoms Performance: 4.490 ns/day, 5.345 hours/ns, 51.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.018 | 19.018 | 19.018 | 0.0 | 98.83 Neigh | 0.01337 | 0.01337 | 0.01337 | 0.0 | 0.07 Comm | 0.043427 | 0.043427 | 0.043427 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15038 | 0.15038 | 0.15038 | 0.0 | 0.78 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559562 ave 559562 max 559562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559562 Ave neighs/atom = 139.891 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.200735291951, Press = 0.434623579442256 Setting up Verlet run ... Unit style : metal Current step : 1871000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1871000 -9053.7264 -9053.7264 -9191.3848 -9191.3848 266.30956 266.30956 93522.446 93522.446 -2051.9242 -2051.9242 1872000 -9052.0796 -9052.0796 -9193.7216 -9193.7216 274.01608 274.01608 93403.95 93403.95 2997.1218 2997.1218 Loop time of 19.1024 on 1 procs for 1000 steps with 4000 atoms Performance: 4.523 ns/day, 5.306 hours/ns, 52.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.889 | 18.889 | 18.889 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043143 | 0.043143 | 0.043143 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15122 | 0.15122 | 0.15122 | 0.0 | 0.79 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559736 ave 559736 max 559736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559736 Ave neighs/atom = 139.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200556856419, Press = 0.451980409287065 Setting up Verlet run ... Unit style : metal Current step : 1872000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1872000 -9052.0796 -9052.0796 -9193.7216 -9193.7216 274.01608 274.01608 93403.95 93403.95 2997.1218 2997.1218 1873000 -9050.8341 -9050.8341 -9193.1344 -9193.1344 275.28969 275.28969 93393.544 93393.544 2642.0898 2642.0898 Loop time of 18.944 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.733 | 18.733 | 18.733 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042944 | 0.042944 | 0.042944 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.79 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560264 ave 560264 max 560264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560264 Ave neighs/atom = 140.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19960559253, Press = 0.436521890339922 Setting up Verlet run ... Unit style : metal Current step : 1873000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1873000 -9050.8341 -9050.8341 -9193.1344 -9193.1344 275.28969 275.28969 93393.544 93393.544 2642.0898 2642.0898 1874000 -9052.6524 -9052.6524 -9193.2378 -9193.2378 271.97206 271.97206 93457.031 93457.031 2678.2922 2678.2922 Loop time of 18.2214 on 1 procs for 1000 steps with 4000 atoms Performance: 4.742 ns/day, 5.061 hours/ns, 54.881 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.013 | 18.013 | 18.013 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042293 | 0.042293 | 0.042293 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14734 | 0.14734 | 0.14734 | 0.0 | 0.81 Other | | 0.01825 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560334 ave 560334 max 560334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560334 Ave neighs/atom = 140.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19936507085, Press = 0.43706043100695 Setting up Verlet run ... Unit style : metal Current step : 1874000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1874000 -9052.6524 -9052.6524 -9193.2378 -9193.2378 271.97206 271.97206 93457.031 93457.031 2678.2922 2678.2922 1875000 -9052.717 -9052.717 -9194.2379 -9194.2379 273.78178 273.78178 93519.762 93519.762 894.64006 894.64006 Loop time of 19.1918 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.106 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.98 | 18.98 | 18.98 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043183 | 0.043183 | 0.043183 | 0.0 | 0.23 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.78 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560008 ave 560008 max 560008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560008 Ave neighs/atom = 140.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199423530555, Press = 0.452162744830938 Setting up Verlet run ... Unit style : metal Current step : 1875000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1875000 -9052.717 -9052.717 -9194.2379 -9194.2379 273.78178 273.78178 93519.762 93519.762 894.64006 894.64006 1876000 -9046.4745 -9046.4745 -9189.8334 -9189.8334 277.33758 277.33758 93489.067 93489.067 692.97427 692.97427 Loop time of 18.5677 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.358 | 18.358 | 18.358 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042685 | 0.042685 | 0.042685 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 0.80 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559564 ave 559564 max 559564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559564 Ave neighs/atom = 139.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199925863, Press = 0.443754752913942 Setting up Verlet run ... Unit style : metal Current step : 1876000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1876000 -9046.4745 -9046.4745 -9189.8334 -9189.8334 277.33758 277.33758 93489.067 93489.067 692.97427 692.97427 1877000 -9051.8817 -9051.8817 -9195.973 -9195.973 278.75445 278.75445 93554.962 93554.962 -3507.1248 -3507.1248 Loop time of 19.1799 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.328 hours/ns, 52.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.968 | 18.968 | 18.968 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043322 | 0.043322 | 0.043322 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.78 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559746 ave 559746 max 559746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559746 Ave neighs/atom = 139.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200204798764, Press = 0.43676200231207 Setting up Verlet run ... Unit style : metal Current step : 1877000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1877000 -9051.8817 -9051.8817 -9195.973 -9195.973 278.75445 278.75445 93554.962 93554.962 -3507.1248 -3507.1248 1878000 -9051.3142 -9051.3142 -9191.7501 -9191.7501 271.68292 271.68292 93453.722 93453.722 228.14061 228.14061 Loop time of 20.0654 on 1 procs for 1000 steps with 4000 atoms Performance: 4.306 ns/day, 5.574 hours/ns, 49.837 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.849 | 19.849 | 19.849 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04409 | 0.04409 | 0.04409 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.76 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559150 ave 559150 max 559150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559150 Ave neighs/atom = 139.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200264304043, Press = 0.447118879940005 Setting up Verlet run ... Unit style : metal Current step : 1878000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1878000 -9051.3142 -9051.3142 -9191.7501 -9191.7501 271.68292 271.68292 93453.722 93453.722 228.14061 228.14061 1879000 -9047.1798 -9047.1798 -9189.2163 -9189.2163 274.77923 274.77923 93459.305 93459.305 -1988.4472 -1988.4472 Loop time of 17.9914 on 1 procs for 1000 steps with 4000 atoms Performance: 4.802 ns/day, 4.998 hours/ns, 55.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.785 | 17.785 | 17.785 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042034 | 0.042034 | 0.042034 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14576 | 0.14576 | 0.14576 | 0.0 | 0.81 Other | | 0.01811 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559814 ave 559814 max 559814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559814 Ave neighs/atom = 139.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200137055664, Press = 0.444784871992053 Setting up Verlet run ... Unit style : metal Current step : 1879000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1879000 -9047.1798 -9047.1798 -9189.2163 -9189.2163 274.77923 274.77923 93459.305 93459.305 -1988.4472 -1988.4472 1880000 -9052.7059 -9052.7059 -9194.1043 -9194.1043 273.54476 273.54476 93514.047 93514.047 -1994.0014 -1994.0014 Loop time of 18.0203 on 1 procs for 1000 steps with 4000 atoms Performance: 4.795 ns/day, 5.006 hours/ns, 55.493 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.813 | 17.813 | 17.813 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042259 | 0.042259 | 0.042259 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14664 | 0.14664 | 0.14664 | 0.0 | 0.81 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559926 ave 559926 max 559926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559926 Ave neighs/atom = 139.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20072089361, Press = 0.445602402559561 Setting up Verlet run ... Unit style : metal Current step : 1880000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1880000 -9052.7059 -9052.7059 -9194.1043 -9194.1043 273.54476 273.54476 93514.047 93514.047 -1994.0014 -1994.0014 1881000 -9051.1264 -9051.1264 -9191.5675 -9191.5675 271.69285 271.69285 93443.907 93443.907 973.45125 973.45125 Loop time of 19.3305 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.370 hours/ns, 51.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.117 | 19.117 | 19.117 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043685 | 0.043685 | 0.043685 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.78 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559392 ave 559392 max 559392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559392 Ave neighs/atom = 139.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200424290465, Press = 0.449542632474476 Setting up Verlet run ... Unit style : metal Current step : 1881000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1881000 -9051.1264 -9051.1264 -9191.5675 -9191.5675 271.69285 271.69285 93443.907 93443.907 973.45125 973.45125 1882000 -9052.4589 -9052.4589 -9193.6579 -9193.6579 273.15916 273.15916 93448.478 93448.478 2840.3448 2840.3448 Loop time of 18.9664 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.268 hours/ns, 52.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.756 | 18.756 | 18.756 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042598 | 0.042598 | 0.042598 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.149 | 0.149 | 0.149 | 0.0 | 0.79 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560310 ave 560310 max 560310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560310 Ave neighs/atom = 140.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200581655309, Press = 0.448638527289956 Setting up Verlet run ... Unit style : metal Current step : 1882000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1882000 -9052.4589 -9052.4589 -9193.6579 -9193.6579 273.15916 273.15916 93448.478 93448.478 2840.3448 2840.3448 1883000 -9053.7807 -9053.7807 -9192.5444 -9192.5444 268.44778 268.44778 93498.766 93498.766 -856.77781 -856.77781 Loop time of 19.4523 on 1 procs for 1000 steps with 4000 atoms Performance: 4.442 ns/day, 5.403 hours/ns, 51.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.239 | 19.239 | 19.239 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04336 | 0.04336 | 0.04336 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 0.77 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559876 ave 559876 max 559876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559876 Ave neighs/atom = 139.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200639391912, Press = 0.430872485232931 Setting up Verlet run ... Unit style : metal Current step : 1883000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1883000 -9053.7807 -9053.7807 -9192.5444 -9192.5444 268.44778 268.44778 93498.766 93498.766 -856.77781 -856.77781 1884000 -9045.3673 -9045.3673 -9189.42 -9189.42 278.67976 278.67976 93506.79 93506.79 -893.03967 -893.03967 Loop time of 18.7928 on 1 procs for 1000 steps with 4000 atoms Performance: 4.598 ns/day, 5.220 hours/ns, 53.212 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.583 | 18.583 | 18.583 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042944 | 0.042944 | 0.042944 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14826 | 0.14826 | 0.14826 | 0.0 | 0.79 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559736 ave 559736 max 559736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559736 Ave neighs/atom = 139.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201385244553, Press = 0.445200637022711 Setting up Verlet run ... Unit style : metal Current step : 1884000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1884000 -9045.3673 -9045.3673 -9189.42 -9189.42 278.67976 278.67976 93506.79 93506.79 -893.03967 -893.03967 1885000 -9052.4024 -9052.4024 -9193.9093 -9193.9093 273.7546 273.7546 93397.997 93397.997 3084.5445 3084.5445 Loop time of 20.1466 on 1 procs for 1000 steps with 4000 atoms Performance: 4.289 ns/day, 5.596 hours/ns, 49.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.929 | 19.929 | 19.929 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044729 | 0.044729 | 0.044729 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.76 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559516 ave 559516 max 559516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559516 Ave neighs/atom = 139.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201872686549, Press = 0.444658929416895 Setting up Verlet run ... Unit style : metal Current step : 1885000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1885000 -9052.4024 -9052.4024 -9193.9093 -9193.9093 273.7546 273.7546 93397.997 93397.997 3084.5445 3084.5445 1886000 -9047.1586 -9047.1586 -9191.2021 -9191.2021 278.66185 278.66185 93416.431 93416.431 816.32782 816.32782 Loop time of 18.6842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.474 | 18.474 | 18.474 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04277 | 0.04277 | 0.04277 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14866 | 0.14866 | 0.14866 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560060 ave 560060 max 560060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560060 Ave neighs/atom = 140.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202615179948, Press = 0.432005345425268 Setting up Verlet run ... Unit style : metal Current step : 1886000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1886000 -9047.1586 -9047.1586 -9191.2021 -9191.2021 278.66185 278.66185 93416.431 93416.431 816.32782 816.32782 1887000 -9051.7064 -9051.7064 -9192.3832 -9192.3832 272.14873 272.14873 93469.159 93469.159 -714.90258 -714.90258 Loop time of 18.4988 on 1 procs for 1000 steps with 4000 atoms Performance: 4.671 ns/day, 5.139 hours/ns, 54.057 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.29 | 18.29 | 18.29 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042599 | 0.042599 | 0.042599 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.80 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559928 ave 559928 max 559928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559928 Ave neighs/atom = 139.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202936800542, Press = 0.441087627842757 Setting up Verlet run ... Unit style : metal Current step : 1887000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1887000 -9051.7064 -9051.7064 -9192.3832 -9192.3832 272.14873 272.14873 93469.159 93469.159 -714.90258 -714.90258 1888000 -9055.6543 -9055.6543 -9194.9462 -9194.9462 269.46953 269.46953 93400.98 93400.98 -454.49557 -454.49557 Loop time of 19.495 on 1 procs for 1000 steps with 4000 atoms Performance: 4.432 ns/day, 5.415 hours/ns, 51.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.281 | 19.281 | 19.281 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043748 | 0.043748 | 0.043748 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15169 | 0.15169 | 0.15169 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559980 ave 559980 max 559980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559980 Ave neighs/atom = 139.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203169094489, Press = 0.449890931447545 Setting up Verlet run ... Unit style : metal Current step : 1888000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1888000 -9055.6543 -9055.6543 -9194.9462 -9194.9462 269.46953 269.46953 93400.98 93400.98 -454.49557 -454.49557 1889000 -9051.5229 -9051.5229 -9192.4167 -9192.4167 272.5686 272.5686 93439.082 93439.082 934.31658 934.31658 Loop time of 18.8079 on 1 procs for 1000 steps with 4000 atoms Performance: 4.594 ns/day, 5.224 hours/ns, 53.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.598 | 18.598 | 18.598 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04298 | 0.04298 | 0.04298 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.79 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560458 ave 560458 max 560458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560458 Ave neighs/atom = 140.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203375466553, Press = 0.433541406283844 Setting up Verlet run ... Unit style : metal Current step : 1889000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1889000 -9051.5229 -9051.5229 -9192.4167 -9192.4167 272.5686 272.5686 93439.082 93439.082 934.31658 934.31658 1890000 -9050.2044 -9050.2044 -9191.5976 -9191.5976 273.53464 273.53464 93491.881 93491.881 -1195.8177 -1195.8177 Loop time of 19.378 on 1 procs for 1000 steps with 4000 atoms Performance: 4.459 ns/day, 5.383 hours/ns, 51.605 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.165 | 19.165 | 19.165 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043396 | 0.043396 | 0.043396 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.78 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559900 ave 559900 max 559900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559900 Ave neighs/atom = 139.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203129965202, Press = 0.444081382940355 Setting up Verlet run ... Unit style : metal Current step : 1890000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1890000 -9050.2044 -9050.2044 -9191.5976 -9191.5976 273.53464 273.53464 93491.881 93491.881 -1195.8177 -1195.8177 1891000 -9055.057 -9055.057 -9192.804 -9192.804 266.481 266.481 93442.389 93442.389 687.53682 687.53682 Loop time of 18.6362 on 1 procs for 1000 steps with 4000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.426 | 18.426 | 18.426 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042759 | 0.042759 | 0.042759 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559508 ave 559508 max 559508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559508 Ave neighs/atom = 139.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20370148257, Press = 0.44065804844371 Setting up Verlet run ... Unit style : metal Current step : 1891000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1891000 -9055.057 -9055.057 -9192.804 -9192.804 266.481 266.481 93442.389 93442.389 687.53682 687.53682 1892000 -9049.2819 -9049.2819 -9192.2766 -9192.2766 276.63291 276.63291 93396.143 93396.143 1174.1202 1174.1202 Loop time of 19.1088 on 1 procs for 1000 steps with 4000 atoms Performance: 4.521 ns/day, 5.308 hours/ns, 52.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.895 | 18.895 | 18.895 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044648 | 0.044648 | 0.044648 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559952 ave 559952 max 559952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559952 Ave neighs/atom = 139.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203852308195, Press = 0.44644217838549 Setting up Verlet run ... Unit style : metal Current step : 1892000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1892000 -9049.2819 -9049.2819 -9192.2766 -9192.2766 276.63291 276.63291 93396.143 93396.143 1174.1202 1174.1202 1893000 -9054.8877 -9054.8877 -9194.228 -9194.228 269.5633 269.5633 93487.936 93487.936 -330.86773 -330.86773 Loop time of 18.9432 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.732 | 18.732 | 18.732 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043186 | 0.043186 | 0.043186 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.79 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560352 ave 560352 max 560352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560352 Ave neighs/atom = 140.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204163229924, Press = 0.438613689301299 Setting up Verlet run ... Unit style : metal Current step : 1893000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1893000 -9054.8877 -9054.8877 -9194.228 -9194.228 269.5633 269.5633 93487.936 93487.936 -330.86773 -330.86773 1894000 -9051.3413 -9051.3413 -9190.9577 -9190.9577 270.09736 270.09736 93412.504 93412.504 2944.3273 2944.3273 Loop time of 18.1617 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.045 hours/ns, 55.061 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.955 | 17.955 | 17.955 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04196 | 0.04196 | 0.04196 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14691 | 0.14691 | 0.14691 | 0.0 | 0.81 Other | | 0.01831 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559520 ave 559520 max 559520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559520 Ave neighs/atom = 139.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204151100671, Press = 0.436806359569144 Setting up Verlet run ... Unit style : metal Current step : 1894000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1894000 -9051.3413 -9051.3413 -9190.9577 -9190.9577 270.09736 270.09736 93412.504 93412.504 2944.3273 2944.3273 1895000 -9050.5341 -9050.5341 -9193.175 -9193.175 275.94861 275.94861 93515.797 93515.797 1325.2986 1325.2986 Loop time of 19.5369 on 1 procs for 1000 steps with 4000 atoms Performance: 4.422 ns/day, 5.427 hours/ns, 51.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.323 | 19.323 | 19.323 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043288 | 0.043288 | 0.043288 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.77 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560346 ave 560346 max 560346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560346 Ave neighs/atom = 140.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203573622705, Press = 0.441206825083625 Setting up Verlet run ... Unit style : metal Current step : 1895000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1895000 -9050.5341 -9050.5341 -9193.175 -9193.175 275.94861 275.94861 93515.797 93515.797 1325.2986 1325.2986 1896000 -9053.2549 -9053.2549 -9192.1599 -9192.1599 268.72122 268.72122 93416.554 93416.554 53.00517 53.00517 Loop time of 18.6913 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.192 hours/ns, 53.501 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.482 | 18.482 | 18.482 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042656 | 0.042656 | 0.042656 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.79 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559556 ave 559556 max 559556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559556 Ave neighs/atom = 139.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203914902472, Press = 0.420068017474372 Setting up Verlet run ... Unit style : metal Current step : 1896000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1896000 -9053.2549 -9053.2549 -9192.1599 -9192.1599 268.72122 268.72122 93416.554 93416.554 53.00517 53.00517 1897000 -9044.4558 -9044.4558 -9188.5617 -9188.5617 278.7825 278.7825 93448.751 93448.751 1961.4396 1961.4396 Loop time of 19.9154 on 1 procs for 1000 steps with 4000 atoms Performance: 4.338 ns/day, 5.532 hours/ns, 50.212 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.699 | 19.699 | 19.699 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044109 | 0.044109 | 0.044109 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15306 | 0.15306 | 0.15306 | 0.0 | 0.77 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559998 ave 559998 max 559998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559998 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20414929034, Press = 0.448093597599284 Setting up Verlet run ... Unit style : metal Current step : 1897000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1897000 -9044.4558 -9044.4558 -9188.5617 -9188.5617 278.7825 278.7825 93448.751 93448.751 1961.4396 1961.4396 1898000 -9052.8456 -9052.8456 -9194.2386 -9194.2386 273.53442 273.53442 93442.469 93442.469 945.16453 945.16453 Loop time of 20.267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.263 ns/day, 5.630 hours/ns, 49.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.05 | 20.05 | 20.05 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043943 | 0.043943 | 0.043943 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15323 | 0.15323 | 0.15323 | 0.0 | 0.76 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559860 ave 559860 max 559860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559860 Ave neighs/atom = 139.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204494244367, Press = 0.428839181539413 Setting up Verlet run ... Unit style : metal Current step : 1898000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1898000 -9052.8456 -9052.8456 -9194.2386 -9194.2386 273.53442 273.53442 93442.469 93442.469 945.16453 945.16453 1899000 -9049.9889 -9049.9889 -9192.3934 -9192.3934 275.49115 275.49115 93505.679 93505.679 566.91659 566.91659 Loop time of 18.7514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.209 hours/ns, 53.329 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.542 | 18.542 | 18.542 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04275 | 0.04275 | 0.04275 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.79 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559742 ave 559742 max 559742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559742 Ave neighs/atom = 139.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203847230879, Press = 0.427329393813614 Setting up Verlet run ... Unit style : metal Current step : 1899000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1899000 -9049.9889 -9049.9889 -9192.3934 -9192.3934 275.49115 275.49115 93505.679 93505.679 566.91659 566.91659 1900000 -9052.512 -9052.512 -9193.1844 -9193.1844 272.14013 272.14013 93510.401 93510.401 -1007.646 -1007.646 Loop time of 19.7933 on 1 procs for 1000 steps with 4000 atoms Performance: 4.365 ns/day, 5.498 hours/ns, 50.522 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.578 | 19.578 | 19.578 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044102 | 0.044102 | 0.044102 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.77 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559428 ave 559428 max 559428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559428 Ave neighs/atom = 139.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203366845794, Press = 0.424802966032319 Setting up Verlet run ... Unit style : metal Current step : 1900000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1900000 -9052.512 -9052.512 -9193.1844 -9193.1844 272.14013 272.14013 93510.401 93510.401 -1007.646 -1007.646 1901000 -9055.3548 -9055.3548 -9196.6207 -9196.6207 273.28856 273.28856 93504.719 93504.719 1828.9434 1828.9434 Loop time of 18.4234 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.118 hours/ns, 54.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042341 | 0.042341 | 0.042341 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14733 | 0.14733 | 0.14733 | 0.0 | 0.80 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559394 ave 559394 max 559394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559394 Ave neighs/atom = 139.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202607007866, Press = 0.434389657792162 Setting up Verlet run ... Unit style : metal Current step : 1901000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1901000 -9055.3548 -9055.3548 -9196.6207 -9196.6207 273.28856 273.28856 93504.719 93504.719 1828.9434 1828.9434 1902000 -9050.6021 -9050.6021 -9192.9491 -9192.9491 275.38005 275.38005 93494.181 93494.181 738.14161 738.14161 Loop time of 19.4729 on 1 procs for 1000 steps with 4000 atoms Performance: 4.437 ns/day, 5.409 hours/ns, 51.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.259 | 19.259 | 19.259 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0436 | 0.0436 | 0.0436 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15102 | 0.15102 | 0.15102 | 0.0 | 0.78 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559420 ave 559420 max 559420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559420 Ave neighs/atom = 139.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202344835294, Press = 0.434416677865926 Setting up Verlet run ... Unit style : metal Current step : 1902000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1902000 -9050.6021 -9050.6021 -9192.9491 -9192.9491 275.38005 275.38005 93494.181 93494.181 738.14161 738.14161 1903000 -9052.4382 -9052.4382 -9193.5642 -9193.5642 273.01772 273.01772 93517.576 93517.576 -2679.5132 -2679.5132 Loop time of 19.156 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.321 hours/ns, 52.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.931 | 18.931 | 18.931 | 0.0 | 98.82 Neigh | 0.013376 | 0.013376 | 0.013376 | 0.0 | 0.07 Comm | 0.043549 | 0.043549 | 0.043549 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.78 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559962 ave 559962 max 559962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559962 Ave neighs/atom = 139.99 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.202193132141, Press = 0.422393402834428 Setting up Verlet run ... Unit style : metal Current step : 1903000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1903000 -9052.4382 -9052.4382 -9193.5642 -9193.5642 273.01772 273.01772 93517.576 93517.576 -2679.5132 -2679.5132 1904000 -9052.4361 -9052.4361 -9192.7709 -9192.7709 271.48738 271.48738 93512.69 93512.69 -3127.9729 -3127.9729 Loop time of 19.0603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.295 hours/ns, 52.465 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.849 | 18.849 | 18.849 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043224 | 0.043224 | 0.043224 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.78 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559554 ave 559554 max 559554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559554 Ave neighs/atom = 139.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202177002244, Press = 0.428346105157467 Setting up Verlet run ... Unit style : metal Current step : 1904000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1904000 -9052.4361 -9052.4361 -9192.7709 -9192.7709 271.48738 271.48738 93512.69 93512.69 -3127.9729 -3127.9729 1905000 -9052.9165 -9052.9165 -9194.8217 -9194.8217 274.52525 274.52525 93462.572 93462.572 -298.18997 -298.18997 Loop time of 17.6976 on 1 procs for 1000 steps with 4000 atoms Performance: 4.882 ns/day, 4.916 hours/ns, 56.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.492 | 17.492 | 17.492 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041896 | 0.041896 | 0.041896 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1453 | 0.1453 | 0.1453 | 0.0 | 0.82 Other | | 0.01813 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559340 ave 559340 max 559340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559340 Ave neighs/atom = 139.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202573723042, Press = 0.443269268623733 Setting up Verlet run ... Unit style : metal Current step : 1905000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1905000 -9052.9165 -9052.9165 -9194.8217 -9194.8217 274.52525 274.52525 93462.572 93462.572 -298.18997 -298.18997 1906000 -9048.7985 -9048.7985 -9191.0698 -9191.0698 275.23362 275.23362 93443.45 93443.45 374.94691 374.94691 Loop time of 18.882 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.653 | 18.653 | 18.653 | 0.0 | 98.79 Neigh | 0.018686 | 0.018686 | 0.018686 | 0.0 | 0.10 Comm | 0.042974 | 0.042974 | 0.042974 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14895 | 0.14895 | 0.14895 | 0.0 | 0.79 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559926 ave 559926 max 559926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559926 Ave neighs/atom = 139.982 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.203175711737, Press = 0.433492971288299 Setting up Verlet run ... Unit style : metal Current step : 1906000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1906000 -9048.7985 -9048.7985 -9191.0698 -9191.0698 275.23362 275.23362 93443.45 93443.45 374.94691 374.94691 1907000 -9050.015 -9050.015 -9193.358 -9193.358 277.30667 277.30667 93432.035 93432.035 1664.6847 1664.6847 Loop time of 18.7769 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.567 | 18.567 | 18.567 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042768 | 0.042768 | 0.042768 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1486 | 0.1486 | 0.1486 | 0.0 | 0.79 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560098 ave 560098 max 560098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560098 Ave neighs/atom = 140.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203289784977, Press = 0.430765700528587 Setting up Verlet run ... Unit style : metal Current step : 1907000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1907000 -9050.015 -9050.015 -9193.358 -9193.358 277.30667 277.30667 93432.035 93432.035 1664.6847 1664.6847 1908000 -9052.4765 -9052.4765 -9193.1084 -9193.1084 272.06206 272.06206 93441.086 93441.086 -157.17794 -157.17794 Loop time of 18.8089 on 1 procs for 1000 steps with 4000 atoms Performance: 4.594 ns/day, 5.225 hours/ns, 53.166 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.599 | 18.599 | 18.599 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042768 | 0.042768 | 0.042768 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.79 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560126 ave 560126 max 560126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560126 Ave neighs/atom = 140.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20339910216, Press = 0.421920408556221 Setting up Verlet run ... Unit style : metal Current step : 1908000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1908000 -9052.4765 -9052.4765 -9193.1084 -9193.1084 272.06206 272.06206 93441.086 93441.086 -157.17794 -157.17794 1909000 -9055.1206 -9055.1206 -9197.3151 -9197.3151 275.08487 275.08487 93448.737 93448.737 536.19704 536.19704 Loop time of 18.9422 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.732 | 18.732 | 18.732 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04276 | 0.04276 | 0.04276 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.79 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560138 ave 560138 max 560138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560138 Ave neighs/atom = 140.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202961678059, Press = 0.420024630476454 Setting up Verlet run ... Unit style : metal Current step : 1909000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1909000 -9055.1206 -9055.1206 -9197.3151 -9197.3151 275.08487 275.08487 93448.737 93448.737 536.19704 536.19704 1910000 -9045.8799 -9045.8799 -9189.9268 -9189.9268 278.66842 278.66842 93421.157 93421.157 1335.0959 1335.0959 Loop time of 18.3099 on 1 procs for 1000 steps with 4000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.102 | 18.102 | 18.102 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042664 | 0.042664 | 0.042664 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.147 | 0.147 | 0.147 | 0.0 | 0.80 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559936 ave 559936 max 559936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559936 Ave neighs/atom = 139.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20354950059, Press = 0.42708869205572 Setting up Verlet run ... Unit style : metal Current step : 1910000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1910000 -9045.8799 -9045.8799 -9189.9268 -9189.9268 278.66842 278.66842 93421.157 93421.157 1335.0959 1335.0959 1911000 -9052.8991 -9052.8991 -9194.4876 -9194.4876 273.91252 273.91252 93404.651 93404.651 -509.12096 -509.12096 Loop time of 19.5116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.252 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.297 | 19.297 | 19.297 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043775 | 0.043775 | 0.043775 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.78 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560336 ave 560336 max 560336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560336 Ave neighs/atom = 140.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204061205618, Press = 0.41900924239272 Setting up Verlet run ... Unit style : metal Current step : 1911000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1911000 -9052.8991 -9052.8991 -9194.4876 -9194.4876 273.91252 273.91252 93404.651 93404.651 -509.12096 -509.12096 1912000 -9049.2767 -9049.2767 -9190.9364 -9190.9364 274.05025 274.05025 93434.502 93434.502 -1868.102 -1868.102 Loop time of 18.2453 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.068 hours/ns, 54.809 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.038 | 18.038 | 18.038 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042305 | 0.042305 | 0.042305 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1469 | 0.1469 | 0.1469 | 0.0 | 0.81 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560410 ave 560410 max 560410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560410 Ave neighs/atom = 140.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204501807295, Press = 0.438113210961607 Setting up Verlet run ... Unit style : metal Current step : 1912000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1912000 -9049.2767 -9049.2767 -9190.9364 -9190.9364 274.05025 274.05025 93434.502 93434.502 -1868.102 -1868.102 1913000 -9050.7459 -9050.7459 -9191.2434 -9191.2434 271.80194 271.80194 93384.933 93384.933 1224.2754 1224.2754 Loop time of 18.7761 on 1 procs for 1000 steps with 4000 atoms Performance: 4.602 ns/day, 5.216 hours/ns, 53.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.565 | 18.565 | 18.565 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043158 | 0.043158 | 0.043158 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14886 | 0.14886 | 0.14886 | 0.0 | 0.79 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559868 ave 559868 max 559868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559868 Ave neighs/atom = 139.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204889897781, Press = 0.437573471477805 Setting up Verlet run ... Unit style : metal Current step : 1913000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1913000 -9050.7459 -9050.7459 -9191.2434 -9191.2434 271.80194 271.80194 93384.933 93384.933 1224.2754 1224.2754 1914000 -9054.8458 -9054.8458 -9196.7606 -9196.7606 274.54387 274.54387 93481.706 93481.706 132.41432 132.41432 Loop time of 18.7974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.221 hours/ns, 53.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.587 | 18.587 | 18.587 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042832 | 0.042832 | 0.042832 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14844 | 0.14844 | 0.14844 | 0.0 | 0.79 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560176 ave 560176 max 560176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560176 Ave neighs/atom = 140.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205465583673, Press = 0.43322044700889 Setting up Verlet run ... Unit style : metal Current step : 1914000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1914000 -9054.8458 -9054.8458 -9196.7606 -9196.7606 274.54387 274.54387 93481.706 93481.706 132.41432 132.41432 1915000 -9050.9176 -9050.9176 -9193.1683 -9193.1683 275.19361 275.19361 93391.754 93391.754 2404.9091 2404.9091 Loop time of 19.2926 on 1 procs for 1000 steps with 4000 atoms Performance: 4.478 ns/day, 5.359 hours/ns, 51.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.08 | 19.08 | 19.08 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043369 | 0.043369 | 0.043369 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.78 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559688 ave 559688 max 559688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559688 Ave neighs/atom = 139.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205320087434, Press = 0.422947170035933 Setting up Verlet run ... Unit style : metal Current step : 1915000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1915000 -9050.9176 -9050.9176 -9193.1683 -9193.1683 275.19361 275.19361 93391.754 93391.754 2404.9091 2404.9091 1916000 -9054.4364 -9054.4364 -9195.6225 -9195.6225 273.13398 273.13398 93462.494 93462.494 805.92614 805.92614 Loop time of 19.0216 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.81 | 18.81 | 18.81 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042989 | 0.042989 | 0.042989 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560664 ave 560664 max 560664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560664 Ave neighs/atom = 140.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204514930185, Press = 0.42353907935568 Setting up Verlet run ... Unit style : metal Current step : 1916000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1916000 -9054.4364 -9054.4364 -9195.6225 -9195.6225 273.13398 273.13398 93462.494 93462.494 805.92614 805.92614 1917000 -9054.6377 -9054.6377 -9193.4311 -9193.4311 268.50515 268.50515 93516.572 93516.572 1110.5146 1110.5146 Loop time of 18.7891 on 1 procs for 1000 steps with 4000 atoms Performance: 4.598 ns/day, 5.219 hours/ns, 53.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.578 | 18.578 | 18.578 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043924 | 0.043924 | 0.043924 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.79 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559752 ave 559752 max 559752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559752 Ave neighs/atom = 139.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204225526786, Press = 0.429051271879332 Setting up Verlet run ... Unit style : metal Current step : 1917000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1917000 -9054.6377 -9054.6377 -9193.4311 -9193.4311 268.50515 268.50515 93516.572 93516.572 1110.5146 1110.5146 1918000 -9054.2539 -9054.2539 -9195.8354 -9195.8354 273.8991 273.8991 93455.091 93455.091 2068.1118 2068.1118 Loop time of 19.0857 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.302 hours/ns, 52.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.873 | 18.873 | 18.873 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043412 | 0.043412 | 0.043412 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14992 | 0.14992 | 0.14992 | 0.0 | 0.79 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559692 ave 559692 max 559692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559692 Ave neighs/atom = 139.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203642922422, Press = 0.431160850501414 Setting up Verlet run ... Unit style : metal Current step : 1918000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1918000 -9054.2539 -9054.2539 -9195.8354 -9195.8354 273.8991 273.8991 93455.091 93455.091 2068.1118 2068.1118 1919000 -9051.8224 -9051.8224 -9194.8178 -9194.8178 276.63424 276.63424 93440.003 93440.003 -358.37634 -358.37634 Loop time of 19.3041 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.803 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.092 | 19.092 | 19.092 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043211 | 0.043211 | 0.043211 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.78 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559806 ave 559806 max 559806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559806 Ave neighs/atom = 139.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204405794389, Press = 0.432454109519112 Setting up Verlet run ... Unit style : metal Current step : 1919000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1919000 -9051.8224 -9051.8224 -9194.8178 -9194.8178 276.63424 276.63424 93440.003 93440.003 -358.37634 -358.37634 1920000 -9053.9757 -9053.9757 -9196.5145 -9196.5145 275.75102 275.75102 93461.844 93461.844 1523.2088 1523.2088 Loop time of 20.1192 on 1 procs for 1000 steps with 4000 atoms Performance: 4.294 ns/day, 5.589 hours/ns, 49.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.902 | 19.902 | 19.902 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0445 | 0.0445 | 0.0445 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15383 | 0.15383 | 0.15383 | 0.0 | 0.76 Other | | 0.01902 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560206 ave 560206 max 560206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560206 Ave neighs/atom = 140.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204792007985, Press = 0.436398278911765 Setting up Verlet run ... Unit style : metal Current step : 1920000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1920000 -9053.9757 -9053.9757 -9196.5145 -9196.5145 275.75102 275.75102 93461.844 93461.844 1523.2088 1523.2088 1921000 -9050.9622 -9050.9622 -9191.5407 -9191.5407 271.95863 271.95863 93398.005 93398.005 1591.443 1591.443 Loop time of 19.1825 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.328 hours/ns, 52.131 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.97 | 18.97 | 18.97 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043536 | 0.043536 | 0.043536 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.78 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559942 ave 559942 max 559942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559942 Ave neighs/atom = 139.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204956514434, Press = 0.424546507971855 Setting up Verlet run ... Unit style : metal Current step : 1921000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1921000 -9050.9622 -9050.9622 -9191.5407 -9191.5407 271.95863 271.95863 93398.005 93398.005 1591.443 1591.443 1922000 -9052.0677 -9052.0677 -9198.3168 -9198.3168 282.92885 282.92885 93509.108 93509.108 1335.0799 1335.0799 Loop time of 19.5276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.313 | 19.313 | 19.313 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043716 | 0.043716 | 0.043716 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.78 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560464 ave 560464 max 560464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560464 Ave neighs/atom = 140.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205040334659, Press = 0.409657385172405 Setting up Verlet run ... Unit style : metal Current step : 1922000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1922000 -9052.0677 -9052.0677 -9198.3168 -9198.3168 282.92885 282.92885 93509.108 93509.108 1335.0799 1335.0799 1923000 -9057.533 -9057.533 -9196.0235 -9196.0235 267.91931 267.91931 93527.494 93527.494 -1378.7143 -1378.7143 Loop time of 19.43 on 1 procs for 1000 steps with 4000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.467 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.217 | 19.217 | 19.217 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043506 | 0.043506 | 0.043506 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15122 | 0.15122 | 0.15122 | 0.0 | 0.78 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559830 ave 559830 max 559830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559830 Ave neighs/atom = 139.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204897744858, Press = 0.409962000042517 Setting up Verlet run ... Unit style : metal Current step : 1923000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1923000 -9057.533 -9057.533 -9196.0235 -9196.0235 267.91931 267.91931 93527.494 93527.494 -1378.7143 -1378.7143 1924000 -9052.5677 -9052.5677 -9191.9914 -9191.9914 269.72459 269.72459 93471.125 93471.125 -1734.2841 -1734.2841 Loop time of 18.9323 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.820 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.721 | 18.721 | 18.721 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043082 | 0.043082 | 0.043082 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14913 | 0.14913 | 0.14913 | 0.0 | 0.79 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559568 ave 559568 max 559568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559568 Ave neighs/atom = 139.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203864273978, Press = 0.41415880193965 Setting up Verlet run ... Unit style : metal Current step : 1924000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1924000 -9052.5677 -9052.5677 -9191.9914 -9191.9914 269.72459 269.72459 93471.125 93471.125 -1734.2841 -1734.2841 1925000 -9050.5109 -9050.5109 -9191.8066 -9191.8066 273.34608 273.34608 93493.848 93493.848 -761.58025 -761.58025 Loop time of 16.8416 on 1 procs for 1000 steps with 4000 atoms Performance: 5.130 ns/day, 4.678 hours/ns, 59.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.627 | 16.627 | 16.627 | 0.0 | 98.72 Neigh | 0.013345 | 0.013345 | 0.013345 | 0.0 | 0.08 Comm | 0.040538 | 0.040538 | 0.040538 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14342 | 0.14342 | 0.14342 | 0.0 | 0.85 Other | | 0.0177 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559782 ave 559782 max 559782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559782 Ave neighs/atom = 139.946 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.203934676747, Press = 0.425679688372486 Setting up Verlet run ... Unit style : metal Current step : 1925000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1925000 -9050.5109 -9050.5109 -9191.8066 -9191.8066 273.34608 273.34608 93493.848 93493.848 -761.58025 -761.58025 1926000 -9054.2888 -9054.2888 -9195.294 -9195.294 272.78403 272.78403 93415.222 93415.222 901.62338 901.62338 Loop time of 16.6352 on 1 procs for 1000 steps with 4000 atoms Performance: 5.194 ns/day, 4.621 hours/ns, 60.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.434 | 16.434 | 16.434 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040408 | 0.040408 | 0.040408 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1431 | 0.1431 | 0.1431 | 0.0 | 0.86 Other | | 0.01769 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559674 ave 559674 max 559674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559674 Ave neighs/atom = 139.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203736751798, Press = 0.428283082823916 Setting up Verlet run ... Unit style : metal Current step : 1926000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1926000 -9054.2888 -9054.2888 -9195.294 -9195.294 272.78403 272.78403 93415.222 93415.222 901.62338 901.62338 1927000 -9053.6866 -9053.6866 -9195.4315 -9195.4315 274.21507 274.21507 93537.819 93537.819 4867.7418 4867.7418 Loop time of 20.4129 on 1 procs for 1000 steps with 4000 atoms Performance: 4.233 ns/day, 5.670 hours/ns, 48.989 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.193 | 20.193 | 20.193 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044667 | 0.044667 | 0.044667 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15522 | 0.15522 | 0.15522 | 0.0 | 0.76 Other | | 0.02005 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560200 ave 560200 max 560200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560200 Ave neighs/atom = 140.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203130085002, Press = 0.42379081909187 Setting up Verlet run ... Unit style : metal Current step : 1927000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1927000 -9053.6866 -9053.6866 -9195.4315 -9195.4315 274.21507 274.21507 93537.819 93537.819 4867.7418 4867.7418 1928000 -9055.6988 -9055.6988 -9195.6681 -9195.6681 270.78017 270.78017 93422.274 93422.274 434.32813 434.32813 Loop time of 24.1792 on 1 procs for 1000 steps with 4000 atoms Performance: 3.573 ns/day, 6.716 hours/ns, 41.358 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.931 | 23.931 | 23.931 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051388 | 0.051388 | 0.051388 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17434 | 0.17434 | 0.17434 | 0.0 | 0.72 Other | | 0.02255 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559280 ave 559280 max 559280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559280 Ave neighs/atom = 139.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202694001855, Press = 0.422618474079553 Setting up Verlet run ... Unit style : metal Current step : 1928000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1928000 -9055.6988 -9055.6988 -9195.6681 -9195.6681 270.78017 270.78017 93422.274 93422.274 434.32813 434.32813 1929000 -9056.1025 -9056.1025 -9195.5101 -9195.5101 269.69345 269.69345 93576.829 93576.829 -2391.4162 -2391.4162 Loop time of 20.6223 on 1 procs for 1000 steps with 4000 atoms Performance: 4.190 ns/day, 5.728 hours/ns, 48.491 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.392 | 20.392 | 20.392 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046994 | 0.046994 | 0.046994 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16248 | 0.16248 | 0.16248 | 0.0 | 0.79 Other | | 0.02076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560068 ave 560068 max 560068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560068 Ave neighs/atom = 140.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20142360072, Press = 0.432249130942628 Setting up Verlet run ... Unit style : metal Current step : 1929000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1929000 -9056.1025 -9056.1025 -9195.5101 -9195.5101 269.69345 269.69345 93576.829 93576.829 -2391.4162 -2391.4162 1930000 -9053.4196 -9053.4196 -9196.2649 -9196.2649 276.34406 276.34406 93423.36 93423.36 589.7404 589.7404 Loop time of 20.1299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.292 ns/day, 5.592 hours/ns, 49.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.905 | 19.905 | 19.905 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046424 | 0.046424 | 0.046424 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15842 | 0.15842 | 0.15842 | 0.0 | 0.79 Other | | 0.02033 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559204 ave 559204 max 559204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559204 Ave neighs/atom = 139.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201408887013, Press = 0.429757447549798 Setting up Verlet run ... Unit style : metal Current step : 1930000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1930000 -9053.4196 -9053.4196 -9196.2649 -9196.2649 276.34406 276.34406 93423.36 93423.36 589.7404 589.7404 1931000 -9058.4961 -9058.4961 -9196.9487 -9196.9487 267.84593 267.84593 93481.575 93481.575 -1774.9588 -1774.9588 Loop time of 19.9811 on 1 procs for 1000 steps with 4000 atoms Performance: 4.324 ns/day, 5.550 hours/ns, 50.047 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.755 | 19.755 | 19.755 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046499 | 0.046499 | 0.046499 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15976 | 0.15976 | 0.15976 | 0.0 | 0.80 Other | | 0.02029 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560078 ave 560078 max 560078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560078 Ave neighs/atom = 140.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20058440478, Press = 0.433706505368081 Setting up Verlet run ... Unit style : metal Current step : 1931000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1931000 -9058.4961 -9058.4961 -9196.9487 -9196.9487 267.84593 267.84593 93481.575 93481.575 -1774.9588 -1774.9588 1932000 -9056.298 -9056.298 -9195.8261 -9195.8261 269.92658 269.92658 93497.655 93497.655 409.04454 409.04454 Loop time of 20.2673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.263 ns/day, 5.630 hours/ns, 49.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.038 | 20.038 | 20.038 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047184 | 0.047184 | 0.047184 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.80 Other | | 0.0208 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559886 ave 559886 max 559886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559886 Ave neighs/atom = 139.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20042362406, Press = 0.415126988048448 Setting up Verlet run ... Unit style : metal Current step : 1932000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1932000 -9056.298 -9056.298 -9195.8261 -9195.8261 269.92658 269.92658 93497.655 93497.655 409.04454 409.04454 1933000 -9050.234 -9050.234 -9192.3419 -9192.3419 274.91746 274.91746 93512.122 93512.122 3.9519922 3.9519922 Loop time of 19.7112 on 1 procs for 1000 steps with 4000 atoms Performance: 4.383 ns/day, 5.475 hours/ns, 50.733 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.485 | 19.485 | 19.485 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046839 | 0.046839 | 0.046839 | 0.0 | 0.24 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.15937 | 0.15937 | 0.15937 | 0.0 | 0.81 Other | | 0.02037 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559640 ave 559640 max 559640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559640 Ave neighs/atom = 139.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200517382845, Press = 0.421237309478967 Setting up Verlet run ... Unit style : metal Current step : 1933000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1933000 -9050.234 -9050.234 -9192.3419 -9192.3419 274.91746 274.91746 93512.122 93512.122 3.9519922 3.9519922 1934000 -9054.6866 -9054.6866 -9193.9588 -9193.9588 269.43152 269.43152 93490.284 93490.284 2619.4031 2619.4031 Loop time of 18.9949 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.646 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.776 | 18.776 | 18.776 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044569 | 0.044569 | 0.044569 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15441 | 0.15441 | 0.15441 | 0.0 | 0.81 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559580 ave 559580 max 559580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559580 Ave neighs/atom = 139.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200836392584, Press = 0.430315369180076 Setting up Verlet run ... Unit style : metal Current step : 1934000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1934000 -9054.6866 -9054.6866 -9193.9588 -9193.9588 269.43152 269.43152 93490.284 93490.284 2619.4031 2619.4031 1935000 -9049.3053 -9049.3053 -9192.2167 -9192.2167 276.47174 276.47174 93439.993 93439.993 -299.57779 -299.57779 Loop time of 20.1968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.278 ns/day, 5.610 hours/ns, 49.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.97 | 19.97 | 19.97 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046792 | 0.046792 | 0.046792 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1595 | 0.1595 | 0.1595 | 0.0 | 0.79 Other | | 0.02036 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559868 ave 559868 max 559868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559868 Ave neighs/atom = 139.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.201706507305, Press = 0.417555615646339 Setting up Verlet run ... Unit style : metal Current step : 1935000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1935000 -9049.3053 -9049.3053 -9192.2167 -9192.2167 276.47174 276.47174 93439.993 93439.993 -299.57779 -299.57779 1936000 -9055.1421 -9055.1421 -9195.5061 -9195.5061 271.54373 271.54373 93498.196 93498.196 -3071.914 -3071.914 Loop time of 19.533 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.195 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.308 | 19.308 | 19.308 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04631 | 0.04631 | 0.04631 | 0.0 | 0.24 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.15819 | 0.15819 | 0.15819 | 0.0 | 0.81 Other | | 0.02004 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559900 ave 559900 max 559900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559900 Ave neighs/atom = 139.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.2024615792, Press = 0.422938189373855 Setting up Verlet run ... Unit style : metal Current step : 1936000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1936000 -9055.1421 -9055.1421 -9195.5061 -9195.5061 271.54373 271.54373 93498.196 93498.196 -3071.914 -3071.914 1937000 -9050.636 -9050.636 -9192.1818 -9192.1818 273.83002 273.83002 93480.319 93480.319 -81.080174 -81.080174 Loop time of 20.198 on 1 procs for 1000 steps with 4000 atoms Performance: 4.278 ns/day, 5.611 hours/ns, 49.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.972 | 19.972 | 19.972 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046375 | 0.046375 | 0.046375 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15891 | 0.15891 | 0.15891 | 0.0 | 0.79 Other | | 0.02027 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559564 ave 559564 max 559564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559564 Ave neighs/atom = 139.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.2032237306, Press = 0.429052824844338 Setting up Verlet run ... Unit style : metal Current step : 1937000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1937000 -9050.636 -9050.636 -9192.1818 -9192.1818 273.83002 273.83002 93480.319 93480.319 -81.080174 -81.080174 1938000 -9049.8376 -9049.8376 -9196.0601 -9196.0601 282.87751 282.87751 93432.486 93432.486 447.13427 447.13427 Loop time of 20.0641 on 1 procs for 1000 steps with 4000 atoms Performance: 4.306 ns/day, 5.573 hours/ns, 49.840 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.836 | 19.836 | 19.836 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046588 | 0.046588 | 0.046588 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.80 Other | | 0.02038 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559790 ave 559790 max 559790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559790 Ave neighs/atom = 139.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203151351037, Press = 0.421649743735803 Setting up Verlet run ... Unit style : metal Current step : 1938000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1938000 -9049.8376 -9049.8376 -9196.0601 -9196.0601 282.87751 282.87751 93432.486 93432.486 447.13427 447.13427 1939000 -9054.8464 -9054.8464 -9195.3018 -9195.3018 271.7206 271.7206 93416.328 93416.328 -215.56457 -215.56457 Loop time of 19.8721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.348 ns/day, 5.520 hours/ns, 50.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.647 | 19.647 | 19.647 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046124 | 0.046124 | 0.046124 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15875 | 0.15875 | 0.15875 | 0.0 | 0.80 Other | | 0.02008 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560008 ave 560008 max 560008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560008 Ave neighs/atom = 140.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203825310187, Press = 0.423224562609838 Setting up Verlet run ... Unit style : metal Current step : 1939000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1939000 -9054.8464 -9054.8464 -9195.3018 -9195.3018 271.7206 271.7206 93416.328 93416.328 -215.56457 -215.56457 1940000 -9047.6089 -9047.6089 -9192.8717 -9192.8717 281.02074 281.02074 93457.768 93457.768 3927.1692 3927.1692 Loop time of 20.4372 on 1 procs for 1000 steps with 4000 atoms Performance: 4.228 ns/day, 5.677 hours/ns, 48.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.207 | 20.207 | 20.207 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047404 | 0.047404 | 0.047404 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.79 Other | | 0.02077 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560280 ave 560280 max 560280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560280 Ave neighs/atom = 140.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204412990912, Press = 0.442878719681323 Setting up Verlet run ... Unit style : metal Current step : 1940000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1940000 -9047.6089 -9047.6089 -9192.8717 -9192.8717 281.02074 281.02074 93457.768 93457.768 3927.1692 3927.1692 1941000 -9055.1233 -9055.1233 -9195.2005 -9195.2005 270.98888 270.98888 93436.824 93436.824 -1394.6011 -1394.6011 Loop time of 20.851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.144 ns/day, 5.792 hours/ns, 47.959 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.598 | 20.598 | 20.598 | 0.0 | 98.79 Neigh | 0.018353 | 0.018353 | 0.018353 | 0.0 | 0.09 Comm | 0.048595 | 0.048595 | 0.048595 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16452 | 0.16452 | 0.16452 | 0.0 | 0.79 Other | | 0.02115 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560024 ave 560024 max 560024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560024 Ave neighs/atom = 140.006 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.204893133116, Press = 0.422095777904055 Setting up Verlet run ... Unit style : metal Current step : 1941000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1941000 -9055.1233 -9055.1233 -9195.2005 -9195.2005 270.98888 270.98888 93436.824 93436.824 -1394.6011 -1394.6011 1942000 -9054.5828 -9054.5828 -9195.0952 -9195.0952 271.83076 271.83076 93439.455 93439.455 2063.6676 2063.6676 Loop time of 20.827 on 1 procs for 1000 steps with 4000 atoms Performance: 4.148 ns/day, 5.785 hours/ns, 48.015 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.597 | 20.597 | 20.597 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047641 | 0.047641 | 0.047641 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.77 Other | | 0.02104 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560224 ave 560224 max 560224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560224 Ave neighs/atom = 140.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204567826215, Press = 0.409971211209368 Setting up Verlet run ... Unit style : metal Current step : 1942000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1942000 -9054.5828 -9054.5828 -9195.0952 -9195.0952 271.83076 271.83076 93439.455 93439.455 2063.6676 2063.6676 1943000 -9047.1467 -9047.1467 -9191.2015 -9191.2015 278.68373 278.68373 93470.658 93470.658 2705.9519 2705.9519 Loop time of 18.6383 on 1 procs for 1000 steps with 4000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.427 | 18.427 | 18.427 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043357 | 0.043357 | 0.043357 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14923 | 0.14923 | 0.14923 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559920 ave 559920 max 559920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559920 Ave neighs/atom = 139.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204788157705, Press = 0.427313254638069 Setting up Verlet run ... Unit style : metal Current step : 1943000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1943000 -9047.1467 -9047.1467 -9191.2015 -9191.2015 278.68373 278.68373 93470.658 93470.658 2705.9519 2705.9519 1944000 -9054.6373 -9054.6373 -9195.0545 -9195.0545 271.64654 271.64654 93480.071 93480.071 1450.4177 1450.4177 Loop time of 19.5608 on 1 procs for 1000 steps with 4000 atoms Performance: 4.417 ns/day, 5.434 hours/ns, 51.123 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.341 | 19.341 | 19.341 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044919 | 0.044919 | 0.044919 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.79 Other | | 0.01977 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560162 ave 560162 max 560162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560162 Ave neighs/atom = 140.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205278926642, Press = 0.427397982321593 Setting up Verlet run ... Unit style : metal Current step : 1944000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1944000 -9054.6373 -9054.6373 -9195.0545 -9195.0545 271.64654 271.64654 93480.071 93480.071 1450.4177 1450.4177 1945000 -9053.6999 -9053.6999 -9196.8421 -9196.8421 276.91817 276.91817 93433.575 93433.575 1433.1617 1433.1617 Loop time of 19.6109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.406 ns/day, 5.447 hours/ns, 50.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.39 | 19.39 | 19.39 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045291 | 0.045291 | 0.045291 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15542 | 0.15542 | 0.15542 | 0.0 | 0.79 Other | | 0.02011 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559948 ave 559948 max 559948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559948 Ave neighs/atom = 139.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20542427735, Press = 0.430164184271669 Setting up Verlet run ... Unit style : metal Current step : 1945000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1945000 -9053.6999 -9053.6999 -9196.8421 -9196.8421 276.91817 276.91817 93433.575 93433.575 1433.1617 1433.1617 1946000 -9052.3387 -9052.3387 -9194.9178 -9194.9178 275.8289 275.8289 93493.139 93493.139 -624.52133 -624.52133 Loop time of 19.7387 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.5 | 19.5 | 19.5 | 0.0 | 98.79 Neigh | 0.018622 | 0.018622 | 0.018622 | 0.0 | 0.09 Comm | 0.045628 | 0.045628 | 0.045628 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15455 | 0.15455 | 0.15455 | 0.0 | 0.78 Other | | 0.02007 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559882 ave 559882 max 559882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559882 Ave neighs/atom = 139.97 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.205505574055, Press = 0.420203501793117 Setting up Verlet run ... Unit style : metal Current step : 1946000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1946000 -9052.3387 -9052.3387 -9194.9178 -9194.9178 275.8289 275.8289 93493.139 93493.139 -624.52133 -624.52133 1947000 -9059.7115 -9059.7115 -9196.9358 -9196.9358 265.46974 265.46974 93540.965 93540.965 -793.15083 -793.15083 Loop time of 19.2381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.021 | 19.021 | 19.021 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044813 | 0.044813 | 0.044813 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.79 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559460 ave 559460 max 559460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559460 Ave neighs/atom = 139.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204863408707, Press = 0.422686321380123 Setting up Verlet run ... Unit style : metal Current step : 1947000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1947000 -9059.7115 -9059.7115 -9196.9358 -9196.9358 265.46974 265.46974 93540.965 93540.965 -793.15083 -793.15083 1948000 -9051.3998 -9051.3998 -9193.4838 -9193.4838 274.8712 274.8712 93458.346 93458.346 843.03993 843.03993 Loop time of 18.1192 on 1 procs for 1000 steps with 4000 atoms Performance: 4.768 ns/day, 5.033 hours/ns, 55.190 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.906 | 17.906 | 17.906 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043496 | 0.043496 | 0.043496 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.83 Other | | 0.01942 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559444 ave 559444 max 559444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559444 Ave neighs/atom = 139.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204574993938, Press = 0.426699462879048 Setting up Verlet run ... Unit style : metal Current step : 1948000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1948000 -9051.3998 -9051.3998 -9193.4838 -9193.4838 274.8712 274.8712 93458.346 93458.346 843.03993 843.03993 1949000 -9056.1415 -9056.1415 -9197.8007 -9197.8007 274.04924 274.04924 93426.053 93426.053 3011.797 3011.797 Loop time of 17.0784 on 1 procs for 1000 steps with 4000 atoms Performance: 5.059 ns/day, 4.744 hours/ns, 58.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.872 | 16.872 | 16.872 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041871 | 0.041871 | 0.041871 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14631 | 0.14631 | 0.14631 | 0.0 | 0.86 Other | | 0.01847 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559996 ave 559996 max 559996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559996 Ave neighs/atom = 139.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203880654053, Press = 0.429084196609251 Setting up Verlet run ... Unit style : metal Current step : 1949000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1949000 -9056.1415 -9056.1415 -9197.8007 -9197.8007 274.04924 274.04924 93426.053 93426.053 3011.797 3011.797 1950000 -9055.6082 -9055.6082 -9194.8379 -9194.8379 269.34933 269.34933 93466.612 93466.612 2326.5988 2326.5988 Loop time of 17.4829 on 1 procs for 1000 steps with 4000 atoms Performance: 4.942 ns/day, 4.856 hours/ns, 57.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.273 | 17.273 | 17.273 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042358 | 0.042358 | 0.042358 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14817 | 0.14817 | 0.14817 | 0.0 | 0.85 Other | | 0.01907 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560288 ave 560288 max 560288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560288 Ave neighs/atom = 140.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203900060097, Press = 0.418389802075518 Setting up Verlet run ... Unit style : metal Current step : 1950000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1950000 -9055.6082 -9055.6082 -9194.8379 -9194.8379 269.34933 269.34933 93466.612 93466.612 2326.5988 2326.5988 1951000 -9052.5718 -9052.5718 -9193.3931 -9193.3931 272.42841 272.42841 93513.419 93513.419 1296.4757 1296.4757 Loop time of 17.8955 on 1 procs for 1000 steps with 4000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.663 | 17.663 | 17.663 | 0.0 | 98.70 Neigh | 0.019478 | 0.019478 | 0.019478 | 0.0 | 0.11 Comm | 0.043627 | 0.043627 | 0.043627 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.84 Other | | 0.01928 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559780 ave 559780 max 559780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559780 Ave neighs/atom = 139.945 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.203642657046, Press = 0.426678606536253 Setting up Verlet run ... Unit style : metal Current step : 1951000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1951000 -9052.5718 -9052.5718 -9193.3931 -9193.3931 272.42841 272.42841 93513.419 93513.419 1296.4757 1296.4757 1952000 -9057.8358 -9057.8358 -9197.1512 -9197.1512 269.51518 269.51518 93516.72 93516.72 -923.26049 -923.26049 Loop time of 17.6363 on 1 procs for 1000 steps with 4000 atoms Performance: 4.899 ns/day, 4.899 hours/ns, 56.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.409 | 17.409 | 17.409 | 0.0 | 98.71 Neigh | 0.016935 | 0.016935 | 0.016935 | 0.0 | 0.10 Comm | 0.042985 | 0.042985 | 0.042985 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.84 Other | | 0.01885 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559148 ave 559148 max 559148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559148 Ave neighs/atom = 139.787 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.202963151097, Press = 0.412585087527501 Setting up Verlet run ... Unit style : metal Current step : 1952000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1952000 -9057.8358 -9057.8358 -9197.1512 -9197.1512 269.51518 269.51518 93516.72 93516.72 -923.26049 -923.26049 1953000 -9053.7281 -9053.7281 -9194.5163 -9194.5163 272.36438 272.36438 93472.982 93472.982 2365.5832 2365.5832 Loop time of 17.2486 on 1 procs for 1000 steps with 4000 atoms Performance: 5.009 ns/day, 4.791 hours/ns, 57.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.039 | 17.039 | 17.039 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042578 | 0.042578 | 0.042578 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14766 | 0.14766 | 0.14766 | 0.0 | 0.86 Other | | 0.01904 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559478 ave 559478 max 559478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559478 Ave neighs/atom = 139.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203004175721, Press = 0.428707279472953 Setting up Verlet run ... Unit style : metal Current step : 1953000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1953000 -9053.7281 -9053.7281 -9194.5163 -9194.5163 272.36438 272.36438 93472.982 93472.982 2365.5832 2365.5832 1954000 -9051.0271 -9051.0271 -9192.3145 -9192.3145 273.32999 273.32999 93487.885 93487.885 797.73431 797.73431 Loop time of 17.2409 on 1 procs for 1000 steps with 4000 atoms Performance: 5.011 ns/day, 4.789 hours/ns, 58.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.031 | 17.031 | 17.031 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042307 | 0.042307 | 0.042307 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14883 | 0.14883 | 0.14883 | 0.0 | 0.86 Other | | 0.01905 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560006 ave 560006 max 560006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560006 Ave neighs/atom = 140.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203437010736, Press = 0.413189838657979 Setting up Verlet run ... Unit style : metal Current step : 1954000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1954000 -9051.0271 -9051.0271 -9192.3145 -9192.3145 273.32999 273.32999 93487.885 93487.885 797.73431 797.73431 1955000 -9055.8222 -9055.8222 -9196.1209 -9196.1209 271.41748 271.41748 93502.227 93502.227 -497.76433 -497.76433 Loop time of 17.7156 on 1 procs for 1000 steps with 4000 atoms Performance: 4.877 ns/day, 4.921 hours/ns, 56.447 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.505 | 17.505 | 17.505 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042914 | 0.042914 | 0.042914 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.84 Other | | 0.01912 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559778 ave 559778 max 559778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559778 Ave neighs/atom = 139.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204236669667, Press = 0.411600750125804 Setting up Verlet run ... Unit style : metal Current step : 1955000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1955000 -9055.8222 -9055.8222 -9196.1209 -9196.1209 271.41748 271.41748 93502.227 93502.227 -497.76433 -497.76433 1956000 -9053.4516 -9053.4516 -9193.9392 -9193.9392 271.78284 271.78284 93459.783 93459.783 -61.076498 -61.076498 Loop time of 17.2439 on 1 procs for 1000 steps with 4000 atoms Performance: 5.010 ns/day, 4.790 hours/ns, 57.991 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.036 | 17.036 | 17.036 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042364 | 0.042364 | 0.042364 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.85 Other | | 0.01878 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559596 ave 559596 max 559596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559596 Ave neighs/atom = 139.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203584995937, Press = 0.420457289812281 Setting up Verlet run ... Unit style : metal Current step : 1956000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1956000 -9053.4516 -9053.4516 -9193.9392 -9193.9392 271.78284 271.78284 93459.783 93459.783 -61.076498 -61.076498 1957000 -9057.9384 -9057.9384 -9200.0786 -9200.0786 274.97979 274.97979 93522.319 93522.319 -1287.8782 -1287.8782 Loop time of 16.9616 on 1 procs for 1000 steps with 4000 atoms Performance: 5.094 ns/day, 4.712 hours/ns, 58.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.754 | 16.754 | 16.754 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041928 | 0.041928 | 0.041928 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14641 | 0.14641 | 0.14641 | 0.0 | 0.86 Other | | 0.01881 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559926 ave 559926 max 559926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559926 Ave neighs/atom = 139.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202763819116, Press = 0.434020713934673 Setting up Verlet run ... Unit style : metal Current step : 1957000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1957000 -9057.9384 -9057.9384 -9200.0786 -9200.0786 274.97979 274.97979 93522.319 93522.319 -1287.8782 -1287.8782 1958000 -9055.7302 -9055.7302 -9196.3631 -9196.3631 272.06396 272.06396 93417.19 93417.19 4761.6431 4761.6431 Loop time of 17.3157 on 1 procs for 1000 steps with 4000 atoms Performance: 4.990 ns/day, 4.810 hours/ns, 57.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.107 | 17.107 | 17.107 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042332 | 0.042332 | 0.042332 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 0.85 Other | | 0.01899 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559692 ave 559692 max 559692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559692 Ave neighs/atom = 139.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202609961078, Press = 0.432674509077733 Setting up Verlet run ... Unit style : metal Current step : 1958000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1958000 -9055.7302 -9055.7302 -9196.3631 -9196.3631 272.06396 272.06396 93417.19 93417.19 4761.6431 4761.6431 1959000 -9050.4582 -9050.4582 -9192.0866 -9192.0866 273.98979 273.98979 93450.882 93450.882 -647.07426 -647.07426 Loop time of 17.221 on 1 procs for 1000 steps with 4000 atoms Performance: 5.017 ns/day, 4.784 hours/ns, 58.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.011 | 17.011 | 17.011 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042445 | 0.042445 | 0.042445 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.86 Other | | 0.01893 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559950 ave 559950 max 559950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559950 Ave neighs/atom = 139.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203150607195, Press = 0.416859160253867 Setting up Verlet run ... Unit style : metal Current step : 1959000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1959000 -9050.4582 -9050.4582 -9192.0866 -9192.0866 273.98979 273.98979 93450.882 93450.882 -647.07426 -647.07426 1960000 -9055.4316 -9055.4316 -9196.0881 -9196.0881 272.10959 272.10959 93526.082 93526.082 755.61096 755.61096 Loop time of 15.9761 on 1 procs for 1000 steps with 4000 atoms Performance: 5.408 ns/day, 4.438 hours/ns, 62.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.774 | 15.774 | 15.774 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040423 | 0.040423 | 0.040423 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14375 | 0.14375 | 0.14375 | 0.0 | 0.90 Other | | 0.01829 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560394 ave 560394 max 560394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560394 Ave neighs/atom = 140.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203778808572, Press = 0.42031556060684 Setting up Verlet run ... Unit style : metal Current step : 1960000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1960000 -9055.4316 -9055.4316 -9196.0881 -9196.0881 272.10959 272.10959 93526.082 93526.082 755.61096 755.61096 1961000 -9054.6009 -9054.6009 -9195.8824 -9195.8824 273.31857 273.31857 93513.679 93513.679 902.51867 902.51867 Loop time of 15.4553 on 1 procs for 1000 steps with 4000 atoms Performance: 5.590 ns/day, 4.293 hours/ns, 64.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.256 | 15.256 | 15.256 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039779 | 0.039779 | 0.039779 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14107 | 0.14107 | 0.14107 | 0.0 | 0.91 Other | | 0.01814 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559558 ave 559558 max 559558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559558 Ave neighs/atom = 139.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204383173647, Press = 0.431207445852537 Setting up Verlet run ... Unit style : metal Current step : 1961000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1961000 -9054.6009 -9054.6009 -9195.8824 -9195.8824 273.31857 273.31857 93513.679 93513.679 902.51867 902.51867 1962000 -9051.3727 -9051.3727 -9194.13 -9194.13 276.1736 276.1736 93499.173 93499.173 -990.48648 -990.48648 Loop time of 15.1447 on 1 procs for 1000 steps with 4000 atoms Performance: 5.705 ns/day, 4.207 hours/ns, 66.030 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.948 | 14.948 | 14.948 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039423 | 0.039423 | 0.039423 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1396 | 0.1396 | 0.1396 | 0.0 | 0.92 Other | | 0.01747 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559552 ave 559552 max 559552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559552 Ave neighs/atom = 139.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204849907579, Press = 0.417821083073659 Setting up Verlet run ... Unit style : metal Current step : 1962000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1962000 -9051.3727 -9051.3727 -9194.13 -9194.13 276.1736 276.1736 93499.173 93499.173 -990.48648 -990.48648 1963000 -9058.9714 -9058.9714 -9196.8525 -9196.8525 266.74039 266.74039 93515.654 93515.654 92.578854 92.578854 Loop time of 16.5547 on 1 procs for 1000 steps with 4000 atoms Performance: 5.219 ns/day, 4.599 hours/ns, 60.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.349 | 16.349 | 16.349 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041252 | 0.041252 | 0.041252 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14559 | 0.14559 | 0.14559 | 0.0 | 0.88 Other | | 0.01877 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559592 ave 559592 max 559592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559592 Ave neighs/atom = 139.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204552802106, Press = 0.43074059574866 Setting up Verlet run ... Unit style : metal Current step : 1963000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1963000 -9058.9714 -9058.9714 -9196.8525 -9196.8525 266.74039 266.74039 93515.654 93515.654 92.578854 92.578854 1964000 -9053.3317 -9053.3317 -9192.8099 -9192.8099 269.83017 269.83017 93510.693 93510.693 -200.46562 -200.46562 Loop time of 15.4715 on 1 procs for 1000 steps with 4000 atoms Performance: 5.584 ns/day, 4.298 hours/ns, 64.635 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.274 | 15.274 | 15.274 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039235 | 0.039235 | 0.039235 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14063 | 0.14063 | 0.14063 | 0.0 | 0.91 Other | | 0.01787 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559550 ave 559550 max 559550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559550 Ave neighs/atom = 139.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204096625362, Press = 0.422923829961871 Setting up Verlet run ... Unit style : metal Current step : 1964000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1964000 -9053.3317 -9053.3317 -9192.8099 -9192.8099 269.83017 269.83017 93510.693 93510.693 -200.46562 -200.46562 1965000 -9056.97 -9056.97 -9196.0017 -9196.0017 268.9663 268.9663 93436.187 93436.187 5395.1227 5395.1227 Loop time of 16.1464 on 1 procs for 1000 steps with 4000 atoms Performance: 5.351 ns/day, 4.485 hours/ns, 61.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.924 | 15.924 | 15.924 | 0.0 | 98.62 Neigh | 0.018017 | 0.018017 | 0.018017 | 0.0 | 0.11 Comm | 0.042644 | 0.042644 | 0.042644 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14352 | 0.14352 | 0.14352 | 0.0 | 0.89 Other | | 0.01805 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559672 ave 559672 max 559672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559672 Ave neighs/atom = 139.918 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.204089179048, Press = 0.414469955953465 Setting up Verlet run ... Unit style : metal Current step : 1965000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1965000 -9056.97 -9056.97 -9196.0017 -9196.0017 268.9663 268.9663 93436.187 93436.187 5395.1227 5395.1227 1966000 -9046.6915 -9046.6915 -9190.5805 -9190.5805 278.36304 278.36304 93497.954 93497.954 1030.4436 1030.4436 Loop time of 15.9561 on 1 procs for 1000 steps with 4000 atoms Performance: 5.415 ns/day, 4.432 hours/ns, 62.672 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.753 | 15.753 | 15.753 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040681 | 0.040681 | 0.040681 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14387 | 0.14387 | 0.14387 | 0.0 | 0.90 Other | | 0.01829 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560100 ave 560100 max 560100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560100 Ave neighs/atom = 140.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204590535807, Press = 0.416850082035613 Setting up Verlet run ... Unit style : metal Current step : 1966000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1966000 -9046.6915 -9046.6915 -9190.5805 -9190.5805 278.36304 278.36304 93497.954 93497.954 1030.4436 1030.4436 1967000 -9056.3376 -9056.3376 -9198.647 -9198.647 275.30718 275.30718 93485.222 93485.222 -1467.1832 -1467.1832 Loop time of 15.5282 on 1 procs for 1000 steps with 4000 atoms Performance: 5.564 ns/day, 4.313 hours/ns, 64.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.33 | 15.33 | 15.33 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039776 | 0.039776 | 0.039776 | 0.0 | 0.26 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.14061 | 0.14061 | 0.14061 | 0.0 | 0.91 Other | | 0.01786 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559812 ave 559812 max 559812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559812 Ave neighs/atom = 139.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205106981005, Press = 0.40979886792006 Setting up Verlet run ... Unit style : metal Current step : 1967000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1967000 -9056.3376 -9056.3376 -9198.647 -9198.647 275.30718 275.30718 93485.222 93485.222 -1467.1832 -1467.1832 1968000 -9054.2848 -9054.2848 -9194.6173 -9194.6173 271.48265 271.48265 93567.217 93567.217 -1863.9991 -1863.9991 Loop time of 15.1505 on 1 procs for 1000 steps with 4000 atoms Performance: 5.703 ns/day, 4.208 hours/ns, 66.004 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.955 | 14.955 | 14.955 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038892 | 0.038892 | 0.038892 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13941 | 0.13941 | 0.13941 | 0.0 | 0.92 Other | | 0.0173 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559780 ave 559780 max 559780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559780 Ave neighs/atom = 139.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204669377636, Press = 0.414381389430095 Setting up Verlet run ... Unit style : metal Current step : 1968000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1968000 -9054.2848 -9054.2848 -9194.6173 -9194.6173 271.48265 271.48265 93567.217 93567.217 -1863.9991 -1863.9991 1969000 -9055.1477 -9055.1477 -9195.7269 -9195.7269 271.96012 271.96012 93486.051 93486.051 1193.2655 1193.2655 Loop time of 15.816 on 1 procs for 1000 steps with 4000 atoms Performance: 5.463 ns/day, 4.393 hours/ns, 63.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.618 | 15.618 | 15.618 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039309 | 0.039309 | 0.039309 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.141 | 0.141 | 0.141 | 0.0 | 0.89 Other | | 0.01732 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559348 ave 559348 max 559348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559348 Ave neighs/atom = 139.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20446534492, Press = 0.410571149777749 Setting up Verlet run ... Unit style : metal Current step : 1969000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1969000 -9055.1477 -9055.1477 -9195.7269 -9195.7269 271.96012 271.96012 93486.051 93486.051 1193.2655 1193.2655 1970000 -9056.079 -9056.079 -9199.3749 -9199.3749 277.21558 277.21558 93560.265 93560.265 -753.25907 -753.25907 Loop time of 15.2842 on 1 procs for 1000 steps with 4000 atoms Performance: 5.653 ns/day, 4.246 hours/ns, 65.427 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.089 | 15.089 | 15.089 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038814 | 0.038814 | 0.038814 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13962 | 0.13962 | 0.13962 | 0.0 | 0.91 Other | | 0.01719 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559800 ave 559800 max 559800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559800 Ave neighs/atom = 139.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204569047772, Press = 0.420141689809354 Setting up Verlet run ... Unit style : metal Current step : 1970000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1970000 -9056.079 -9056.079 -9199.3749 -9199.3749 277.21558 277.21558 93560.265 93560.265 -753.25907 -753.25907 1971000 -9051.5329 -9051.5329 -9196.0558 -9196.0558 279.58939 279.58939 93569.088 93569.088 -1488.3391 -1488.3391 Loop time of 15.2102 on 1 procs for 1000 steps with 4000 atoms Performance: 5.680 ns/day, 4.225 hours/ns, 65.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.016 | 15.016 | 15.016 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038639 | 0.038639 | 0.038639 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13852 | 0.13852 | 0.13852 | 0.0 | 0.91 Other | | 0.01695 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559226 ave 559226 max 559226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559226 Ave neighs/atom = 139.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203660658125, Press = 0.421720598181735 Setting up Verlet run ... Unit style : metal Current step : 1971000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1971000 -9051.5329 -9051.5329 -9196.0558 -9196.0558 279.58939 279.58939 93569.088 93569.088 -1488.3391 -1488.3391 1972000 -9051.7386 -9051.7386 -9190.7859 -9190.7859 268.99638 268.99638 93523.241 93523.241 1940.9405 1940.9405 Loop time of 14.8581 on 1 procs for 1000 steps with 4000 atoms Performance: 5.815 ns/day, 4.127 hours/ns, 67.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.667 | 14.667 | 14.667 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038271 | 0.038271 | 0.038271 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13616 | 0.13616 | 0.13616 | 0.0 | 0.92 Other | | 0.01675 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559132 ave 559132 max 559132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559132 Ave neighs/atom = 139.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203634713518, Press = 0.411641602482251 Setting up Verlet run ... Unit style : metal Current step : 1972000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1972000 -9051.7386 -9051.7386 -9190.7859 -9190.7859 268.99638 268.99638 93523.241 93523.241 1940.9405 1940.9405 1973000 -9055.2116 -9055.2116 -9198.123 -9198.123 276.47189 276.47189 93472.58 93472.58 3113.7153 3113.7153 Loop time of 15.882 on 1 procs for 1000 steps with 4000 atoms Performance: 5.440 ns/day, 4.412 hours/ns, 62.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.684 | 15.684 | 15.684 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039509 | 0.039509 | 0.039509 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14136 | 0.14136 | 0.14136 | 0.0 | 0.89 Other | | 0.01756 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559674 ave 559674 max 559674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559674 Ave neighs/atom = 139.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204333070199, Press = 0.409623729990996 Setting up Verlet run ... Unit style : metal Current step : 1973000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1973000 -9055.2116 -9055.2116 -9198.123 -9198.123 276.47189 276.47189 93472.58 93472.58 3113.7153 3113.7153 1974000 -9050.9775 -9050.9775 -9192.1872 -9192.1872 273.17965 273.17965 93536.197 93536.197 1692.2377 1692.2377 Loop time of 15.4517 on 1 procs for 1000 steps with 4000 atoms Performance: 5.592 ns/day, 4.292 hours/ns, 64.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.256 | 15.256 | 15.256 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039486 | 0.039486 | 0.039486 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13921 | 0.13921 | 0.13921 | 0.0 | 0.90 Other | | 0.01715 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559796 ave 559796 max 559796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559796 Ave neighs/atom = 139.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204965196456, Press = 0.405267935185547 Setting up Verlet run ... Unit style : metal Current step : 1974000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1974000 -9050.9775 -9050.9775 -9192.1872 -9192.1872 273.17965 273.17965 93536.197 93536.197 1692.2377 1692.2377 1975000 -9058.2089 -9058.2089 -9196.8072 -9196.8072 268.12783 268.12783 93525.379 93525.379 -1002.166 -1002.166 Loop time of 16.0381 on 1 procs for 1000 steps with 4000 atoms Performance: 5.387 ns/day, 4.455 hours/ns, 62.351 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.839 | 15.839 | 15.839 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039604 | 0.039604 | 0.039604 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14215 | 0.14215 | 0.14215 | 0.0 | 0.89 Other | | 0.01744 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559560 ave 559560 max 559560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559560 Ave neighs/atom = 139.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204692241389, Press = 0.420085703389686 Setting up Verlet run ... Unit style : metal Current step : 1975000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1975000 -9058.2089 -9058.2089 -9196.8072 -9196.8072 268.12783 268.12783 93525.379 93525.379 -1002.166 -1002.166 1976000 -9052.7968 -9052.7968 -9195.5064 -9195.5064 276.08125 276.08125 93539.61 93539.61 -810.83904 -810.83904 Loop time of 13.9638 on 1 procs for 1000 steps with 4000 atoms Performance: 6.187 ns/day, 3.879 hours/ns, 71.614 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.778 | 13.778 | 13.778 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036443 | 0.036443 | 0.036443 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13359 | 0.13359 | 0.13359 | 0.0 | 0.96 Other | | 0.01617 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559504 ave 559504 max 559504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559504 Ave neighs/atom = 139.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204658310567, Press = 0.411349638579065 Setting up Verlet run ... Unit style : metal Current step : 1976000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1976000 -9052.7968 -9052.7968 -9195.5064 -9195.5064 276.08125 276.08125 93539.61 93539.61 -810.83904 -810.83904 1977000 -9054.0024 -9054.0024 -9194.3376 -9194.3376 271.48804 271.48804 93506.47 93506.47 -1279.5851 -1279.5851 Loop time of 14.1399 on 1 procs for 1000 steps with 4000 atoms Performance: 6.110 ns/day, 3.928 hours/ns, 70.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.95 | 13.95 | 13.95 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037332 | 0.037332 | 0.037332 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13579 | 0.13579 | 0.13579 | 0.0 | 0.96 Other | | 0.01694 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559356 ave 559356 max 559356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559356 Ave neighs/atom = 139.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204407423077, Press = 0.416938191213949 Setting up Verlet run ... Unit style : metal Current step : 1977000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1977000 -9054.0024 -9054.0024 -9194.3376 -9194.3376 271.48804 271.48804 93506.47 93506.47 -1279.5851 -1279.5851 1978000 -9055.0089 -9055.0089 -9197.1333 -9197.1333 274.94935 274.94935 93530.658 93530.658 1025.6675 1025.6675 Loop time of 15.139 on 1 procs for 1000 steps with 4000 atoms Performance: 5.707 ns/day, 4.205 hours/ns, 66.054 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.928 | 14.928 | 14.928 | 0.0 | 98.60 Neigh | 0.012901 | 0.012901 | 0.012901 | 0.0 | 0.09 Comm | 0.039556 | 0.039556 | 0.039556 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14105 | 0.14105 | 0.14105 | 0.0 | 0.93 Other | | 0.0179 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559344 ave 559344 max 559344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559344 Ave neighs/atom = 139.836 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.205105267889, Press = 0.415797741746198 Setting up Verlet run ... Unit style : metal Current step : 1978000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1978000 -9055.0089 -9055.0089 -9197.1333 -9197.1333 274.94935 274.94935 93530.658 93530.658 1025.6675 1025.6675 1979000 -9058.5761 -9058.5761 -9196.5869 -9196.5869 266.99115 266.99115 93504.209 93504.209 -139.8165 -139.8165 Loop time of 14.7654 on 1 procs for 1000 steps with 4000 atoms Performance: 5.851 ns/day, 4.102 hours/ns, 67.726 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.57 | 14.57 | 14.57 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038836 | 0.038836 | 0.038836 | 0.0 | 0.26 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.13909 | 0.13909 | 0.13909 | 0.0 | 0.94 Other | | 0.01773 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559432 ave 559432 max 559432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559432 Ave neighs/atom = 139.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204153239221, Press = 0.418110962406184 Setting up Verlet run ... Unit style : metal Current step : 1979000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1979000 -9058.5761 -9058.5761 -9196.5869 -9196.5869 266.99115 266.99115 93504.209 93504.209 -139.8165 -139.8165 1980000 -9052.2873 -9052.2873 -9196.0501 -9196.0501 278.11878 278.11878 93614.037 93614.037 -3165.4725 -3165.4725 Loop time of 15.3304 on 1 procs for 1000 steps with 4000 atoms Performance: 5.636 ns/day, 4.258 hours/ns, 65.230 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.131 | 15.131 | 15.131 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039475 | 0.039475 | 0.039475 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.92 Other | | 0.01808 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559726 ave 559726 max 559726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559726 Ave neighs/atom = 139.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203771479824, Press = 0.413065704078034 Setting up Verlet run ... Unit style : metal Current step : 1980000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1980000 -9052.2873 -9052.2873 -9196.0501 -9196.0501 278.11878 278.11878 93614.037 93614.037 -3165.4725 -3165.4725 1981000 -9058.8005 -9058.8005 -9199.6675 -9199.6675 272.51674 272.51674 93660.661 93660.661 -657.15116 -657.15116 Loop time of 14.7287 on 1 procs for 1000 steps with 4000 atoms Performance: 5.866 ns/day, 4.091 hours/ns, 67.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.534 | 14.534 | 14.534 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038505 | 0.038505 | 0.038505 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13835 | 0.13835 | 0.13835 | 0.0 | 0.94 Other | | 0.01782 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558966 ave 558966 max 558966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558966 Ave neighs/atom = 139.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203321328773, Press = 0.421763508953501 Setting up Verlet run ... Unit style : metal Current step : 1981000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1981000 -9058.8005 -9058.8005 -9199.6675 -9199.6675 272.51674 272.51674 93660.661 93660.661 -657.15116 -657.15116 1982000 -9053.874 -9053.874 -9195.9116 -9195.9116 274.78134 274.78134 93596.652 93596.652 -2522.1757 -2522.1757 Loop time of 14.9083 on 1 procs for 1000 steps with 4000 atoms Performance: 5.795 ns/day, 4.141 hours/ns, 67.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.699 | 14.699 | 14.699 | 0.0 | 98.59 Neigh | 0.013215 | 0.013215 | 0.013215 | 0.0 | 0.09 Comm | 0.039059 | 0.039059 | 0.039059 | 0.0 | 0.26 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.1395 | 0.1395 | 0.1395 | 0.0 | 0.94 Other | | 0.01777 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559044 ave 559044 max 559044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559044 Ave neighs/atom = 139.761 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.20282203941, Press = 0.418806960517966 Setting up Verlet run ... Unit style : metal Current step : 1982000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1982000 -9053.874 -9053.874 -9195.9116 -9195.9116 274.78134 274.78134 93596.652 93596.652 -2522.1757 -2522.1757 1983000 -9050.7957 -9050.7957 -9192.6792 -9192.6792 274.48316 274.48316 93586.894 93586.894 3397.287 3397.287 Loop time of 15.5027 on 1 procs for 1000 steps with 4000 atoms Performance: 5.573 ns/day, 4.306 hours/ns, 64.505 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.301 | 15.301 | 15.301 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040263 | 0.040263 | 0.040263 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14289 | 0.14289 | 0.14289 | 0.0 | 0.92 Other | | 0.0184 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558976 ave 558976 max 558976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558976 Ave neighs/atom = 139.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20249895285, Press = 0.422299395972002 Setting up Verlet run ... Unit style : metal Current step : 1983000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1983000 -9050.7957 -9050.7957 -9192.6792 -9192.6792 274.48316 274.48316 93586.894 93586.894 3397.287 3397.287 1984000 -9055.6173 -9055.6173 -9197.9566 -9197.9566 275.36487 275.36487 93545.403 93545.403 697.36273 697.36273 Loop time of 14.8226 on 1 procs for 1000 steps with 4000 atoms Performance: 5.829 ns/day, 4.117 hours/ns, 67.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.626 | 14.626 | 14.626 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038804 | 0.038804 | 0.038804 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13976 | 0.13976 | 0.13976 | 0.0 | 0.94 Other | | 0.01781 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559216 ave 559216 max 559216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559216 Ave neighs/atom = 139.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202978897406, Press = 0.413148876627392 Setting up Verlet run ... Unit style : metal Current step : 1984000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1984000 -9055.6173 -9055.6173 -9197.9566 -9197.9566 275.36487 275.36487 93545.403 93545.403 697.36273 697.36273 1985000 -9054.9102 -9054.9102 -9195.7609 -9195.7609 272.48523 272.48523 93594.087 93594.087 550.8241 550.8241 Loop time of 14.4446 on 1 procs for 1000 steps with 4000 atoms Performance: 5.981 ns/day, 4.012 hours/ns, 69.230 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.25 | 14.25 | 14.25 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038495 | 0.038495 | 0.038495 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13812 | 0.13812 | 0.13812 | 0.0 | 0.96 Other | | 0.01777 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559504 ave 559504 max 559504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559504 Ave neighs/atom = 139.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203638234548, Press = 0.407447894265614 Setting up Verlet run ... Unit style : metal Current step : 1985000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1985000 -9054.9102 -9054.9102 -9195.7609 -9195.7609 272.48523 272.48523 93594.087 93594.087 550.8241 550.8241 1986000 -9056.0241 -9056.0241 -9198.3368 -9198.3368 275.31358 275.31358 93600.485 93600.485 413.38687 413.38687 Loop time of 15.2549 on 1 procs for 1000 steps with 4000 atoms Performance: 5.664 ns/day, 4.237 hours/ns, 65.553 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.042 | 15.042 | 15.042 | 0.0 | 98.60 Neigh | 0.013233 | 0.013233 | 0.013233 | 0.0 | 0.09 Comm | 0.03971 | 0.03971 | 0.03971 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14192 | 0.14192 | 0.14192 | 0.0 | 0.93 Other | | 0.01802 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559578 ave 559578 max 559578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559578 Ave neighs/atom = 139.894 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.203124994622, Press = 0.423574585618386 Setting up Verlet run ... Unit style : metal Current step : 1986000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1986000 -9056.0241 -9056.0241 -9198.3368 -9198.3368 275.31358 275.31358 93600.485 93600.485 413.38687 413.38687 1987000 -9051.1013 -9051.1013 -9194.1325 -9194.1325 276.70343 276.70343 93606.35 93606.35 563.77194 563.77194 Loop time of 14.2884 on 1 procs for 1000 steps with 4000 atoms Performance: 6.047 ns/day, 3.969 hours/ns, 69.987 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.096 | 14.096 | 14.096 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038124 | 0.038124 | 0.038124 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13674 | 0.13674 | 0.13674 | 0.0 | 0.96 Other | | 0.01748 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559032 ave 559032 max 559032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559032 Ave neighs/atom = 139.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204028610752, Press = 0.43047365392816 Setting up Verlet run ... Unit style : metal Current step : 1987000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1987000 -9051.1013 -9051.1013 -9194.1325 -9194.1325 276.70343 276.70343 93606.35 93606.35 563.77194 563.77194 1988000 -9055.7863 -9055.7863 -9199.4281 -9199.4281 277.8848 277.8848 93640.6 93640.6 -1826.1946 -1826.1946 Loop time of 14.4116 on 1 procs for 1000 steps with 4000 atoms Performance: 5.995 ns/day, 4.003 hours/ns, 69.388 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.218 | 14.218 | 14.218 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038245 | 0.038245 | 0.038245 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1378 | 0.1378 | 0.1378 | 0.0 | 0.96 Other | | 0.01773 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559134 ave 559134 max 559134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559134 Ave neighs/atom = 139.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204331231376, Press = 0.418160800126833 Setting up Verlet run ... Unit style : metal Current step : 1988000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1988000 -9055.7863 -9055.7863 -9199.4281 -9199.4281 277.8848 277.8848 93640.6 93640.6 -1826.1946 -1826.1946 1989000 -9054.5314 -9054.5314 -9195.8667 -9195.8667 273.42269 273.42269 93566.107 93566.107 3689.242 3689.242 Loop time of 15.2194 on 1 procs for 1000 steps with 4000 atoms Performance: 5.677 ns/day, 4.228 hours/ns, 65.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.021 | 15.021 | 15.021 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039272 | 0.039272 | 0.039272 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14116 | 0.14116 | 0.14116 | 0.0 | 0.93 Other | | 0.01787 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558788 ave 558788 max 558788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558788 Ave neighs/atom = 139.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205077767278, Press = 0.407024678441707 Setting up Verlet run ... Unit style : metal Current step : 1989000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1989000 -9054.5314 -9054.5314 -9195.8667 -9195.8667 273.42269 273.42269 93566.107 93566.107 3689.242 3689.242 1990000 -9058.1485 -9058.1485 -9198.1702 -9198.1702 270.88138 270.88138 93611.564 93611.564 374.25823 374.25823 Loop time of 14.0994 on 1 procs for 1000 steps with 4000 atoms Performance: 6.128 ns/day, 3.916 hours/ns, 70.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.913 | 13.913 | 13.913 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036246 | 0.036246 | 0.036246 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13374 | 0.13374 | 0.13374 | 0.0 | 0.95 Other | | 0.01617 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559068 ave 559068 max 559068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559068 Ave neighs/atom = 139.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204715196607, Press = 0.414862464126583 Setting up Verlet run ... Unit style : metal Current step : 1990000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1990000 -9058.1485 -9058.1485 -9198.1702 -9198.1702 270.88138 270.88138 93611.564 93611.564 374.25823 374.25823 1991000 -9056.3536 -9056.3536 -9198.4801 -9198.4801 274.95333 274.95333 93653.113 93653.113 -1320.6551 -1320.6551 Loop time of 14.6572 on 1 procs for 1000 steps with 4000 atoms Performance: 5.895 ns/day, 4.071 hours/ns, 68.226 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.467 | 14.467 | 14.467 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037046 | 0.037046 | 0.037046 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13622 | 0.13622 | 0.13622 | 0.0 | 0.93 Other | | 0.01649 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558910 ave 558910 max 558910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558910 Ave neighs/atom = 139.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20453382162, Press = 0.407025108584993 Setting up Verlet run ... Unit style : metal Current step : 1991000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1991000 -9056.3536 -9056.3536 -9198.4801 -9198.4801 274.95333 274.95333 93653.113 93653.113 -1320.6551 -1320.6551 1992000 -9056.2924 -9056.2924 -9197.9203 -9197.9203 273.98879 273.98879 93546.163 93546.163 2116.128 2116.128 Loop time of 13.6785 on 1 procs for 1000 steps with 4000 atoms Performance: 6.316 ns/day, 3.800 hours/ns, 73.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.494 | 13.494 | 13.494 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036095 | 0.036095 | 0.036095 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13226 | 0.13226 | 0.13226 | 0.0 | 0.97 Other | | 0.01599 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558784 ave 558784 max 558784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558784 Ave neighs/atom = 139.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204892355717, Press = 0.412487655750572 Setting up Verlet run ... Unit style : metal Current step : 1992000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1992000 -9056.2924 -9056.2924 -9197.9203 -9197.9203 273.98879 273.98879 93546.163 93546.163 2116.128 2116.128 1993000 -9057.5459 -9057.5459 -9197.4708 -9197.4708 270.69429 270.69429 93560.499 93560.499 -1387.9182 -1387.9182 Loop time of 14.5435 on 1 procs for 1000 steps with 4000 atoms Performance: 5.941 ns/day, 4.040 hours/ns, 68.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.349 | 14.349 | 14.349 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038324 | 0.038324 | 0.038324 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13882 | 0.13882 | 0.13882 | 0.0 | 0.95 Other | | 0.01741 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559464 ave 559464 max 559464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559464 Ave neighs/atom = 139.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205079918223, Press = 0.40978366254393 Setting up Verlet run ... Unit style : metal Current step : 1993000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1993000 -9057.5459 -9057.5459 -9197.4708 -9197.4708 270.69429 270.69429 93560.499 93560.499 -1387.9182 -1387.9182 1994000 -9058.5311 -9058.5311 -9199.7433 -9199.7433 273.18458 273.18458 93594.044 93594.044 482.70131 482.70131 Loop time of 14.5224 on 1 procs for 1000 steps with 4000 atoms Performance: 5.949 ns/day, 4.034 hours/ns, 68.859 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.328 | 14.328 | 14.328 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038656 | 0.038656 | 0.038656 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13828 | 0.13828 | 0.13828 | 0.0 | 0.95 Other | | 0.01777 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559328 ave 559328 max 559328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559328 Ave neighs/atom = 139.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204922245705, Press = 0.406188949503469 Setting up Verlet run ... Unit style : metal Current step : 1994000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1994000 -9058.5311 -9058.5311 -9199.7433 -9199.7433 273.18458 273.18458 93594.044 93594.044 482.70131 482.70131 1995000 -9056.4526 -9056.4526 -9195.8285 -9195.8285 269.63218 269.63218 93593.27 93593.27 -1109.7595 -1109.7595 Loop time of 14.9637 on 1 procs for 1000 steps with 4000 atoms Performance: 5.774 ns/day, 4.157 hours/ns, 66.829 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.767 | 14.767 | 14.767 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03889 | 0.03889 | 0.03889 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13988 | 0.13988 | 0.13988 | 0.0 | 0.93 Other | | 0.01781 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559246 ave 559246 max 559246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559246 Ave neighs/atom = 139.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205186933065, Press = 0.395809205629739 Setting up Verlet run ... Unit style : metal Current step : 1995000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1995000 -9056.4526 -9056.4526 -9195.8285 -9195.8285 269.63218 269.63218 93593.27 93593.27 -1109.7595 -1109.7595 1996000 -9060.9585 -9060.9585 -9197.9672 -9197.9672 265.05267 265.05267 93577.724 93577.724 457.1006 457.1006 Loop time of 15.3048 on 1 procs for 1000 steps with 4000 atoms Performance: 5.645 ns/day, 4.251 hours/ns, 65.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.105 | 15.105 | 15.105 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039799 | 0.039799 | 0.039799 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1414 | 0.1414 | 0.1414 | 0.0 | 0.92 Other | | 0.01827 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558838 ave 558838 max 558838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558838 Ave neighs/atom = 139.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.205077593701, Press = 0.419204681847867 Setting up Verlet run ... Unit style : metal Current step : 1996000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1996000 -9060.9585 -9060.9585 -9197.9672 -9197.9672 265.05267 265.05267 93577.724 93577.724 457.1006 457.1006 1997000 -9056.6255 -9056.6255 -9197.0304 -9197.0304 271.62275 271.62275 93632.677 93632.677 1098.6651 1098.6651 Loop time of 14.1214 on 1 procs for 1000 steps with 4000 atoms Performance: 6.118 ns/day, 3.923 hours/ns, 70.814 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.929 | 13.929 | 13.929 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038104 | 0.038104 | 0.038104 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13635 | 0.13635 | 0.13635 | 0.0 | 0.97 Other | | 0.01757 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559212 ave 559212 max 559212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559212 Ave neighs/atom = 139.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204235856486, Press = 0.412416696396079 Setting up Verlet run ... Unit style : metal Current step : 1997000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1997000 -9056.6255 -9056.6255 -9197.0304 -9197.0304 271.62275 271.62275 93632.677 93632.677 1098.6651 1098.6651 1998000 -9056.3663 -9056.3663 -9198.4513 -9198.4513 274.87304 274.87304 93719.625 93719.625 -3257.5024 -3257.5024 Loop time of 14.9634 on 1 procs for 1000 steps with 4000 atoms Performance: 5.774 ns/day, 4.156 hours/ns, 66.830 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.766 | 14.766 | 14.766 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038899 | 0.038899 | 0.038899 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1403 | 0.1403 | 0.1403 | 0.0 | 0.94 Other | | 0.01803 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558878 ave 558878 max 558878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558878 Ave neighs/atom = 139.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204656504731, Press = 0.414669460878544 Setting up Verlet run ... Unit style : metal Current step : 1998000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1998000 -9056.3663 -9056.3663 -9198.4513 -9198.4513 274.87304 274.87304 93719.625 93719.625 -3257.5024 -3257.5024 1999000 -9058.3534 -9058.3534 -9196.6447 -9196.6447 267.53384 267.53384 93636.152 93636.152 -1279.3998 -1279.3998 Loop time of 15.0488 on 1 procs for 1000 steps with 4000 atoms Performance: 5.741 ns/day, 4.180 hours/ns, 66.451 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.851 | 14.851 | 14.851 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039256 | 0.039256 | 0.039256 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14019 | 0.14019 | 0.14019 | 0.0 | 0.93 Other | | 0.01798 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558296 ave 558296 max 558296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558296 Ave neighs/atom = 139.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204100518, Press = 0.408174410197317 Setting up Verlet run ... Unit style : metal Current step : 1999000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1999000 -9058.3534 -9058.3534 -9196.6447 -9196.6447 267.53384 267.53384 93636.152 93636.152 -1279.3998 -1279.3998 2000000 -9057.8114 -9057.8114 -9198.4134 -9198.4134 272.00428 272.00428 93652.266 93652.266 -647.3723 -647.3723 Loop time of 15.0218 on 1 procs for 1000 steps with 4000 atoms Performance: 5.752 ns/day, 4.173 hours/ns, 66.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.825 | 14.825 | 14.825 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038965 | 0.038965 | 0.038965 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14011 | 0.14011 | 0.14011 | 0.0 | 0.93 Other | | 0.01805 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558940 ave 558940 max 558940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558940 Ave neighs/atom = 139.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203784436906, Press = 0.411951434557695 not_converged LAMMPS calculation completed