LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.09774 4.09774 4.09774 Created orthogonal box = (0 0 0) to (40.9774 40.9774 40.9774) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000445127 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 68807.2911565472 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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11119.087 -11119.087 -11291.296 -11291.296 333.15 333.15 68807.291 68807.291 2673.2148 2673.2148 1000 -10931.003 -10931.003 -11111.653 -11111.653 349.48024 349.48024 69659.425 69659.425 66.29992 66.29992 Loop time of 51.4379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.288 hours/ns, 19.441 timesteps/s 20.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.382 | 50.382 | 50.382 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20049 | 0.20049 | 0.20049 | 0.0 | 0.39 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.72614 | 0.72614 | 0.72614 | 0.0 | 1.41 Other | | 0.1295 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10931.003 -10931.003 -11111.653 -11111.653 349.48024 349.48024 69659.425 69659.425 66.29992 66.29992 2000 -10948.911 -10948.911 -11116.399 -11116.399 324.01864 324.01864 69679.978 69679.978 -655.18929 -655.18929 Loop time of 51.6205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.339 hours/ns, 19.372 timesteps/s 21.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.302 | 50.302 | 50.302 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25175 | 0.25175 | 0.25175 | 0.0 | 0.49 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.84583 | 0.84583 | 0.84583 | 0.0 | 1.64 Other | | 0.2212 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704838 ave 704838 ma704868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704868 Ave neighs/atom = 176.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10990.095 -10990.095 -11138.343 -11138.343 286.79562 286.79562 69569.224 69569.224 -555.08733 -555.08733 3000 -10982.643 -10982.643 -11138.988 -11138.988 302.45974 302.45974 69551.596 69551.596 -208.80498 -208.80498 Loop time of 52.7725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.659 hours/ns, 18.949 timesteps/s 20.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.655 | 51.655 | 51.655 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.78484 | 0.78484 | 0.78484 | 0.0 | 1.49 Other | | 0.1719 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704892 ave 704892 max 704892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704892 Ave neighs/atom = 176.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10982.643 -10982.643 -11138.988 -11138.988 302.45974 302.45974 69551.596 69551.596 -208.80498 -208.80498 4000 -10984.553 -10984.553 -11137.585 -11137.585 296.05008 296.05008 69517.581 69517.581 253.42113 253.42113 Loop time of 51.3712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.270 hours/ns, 19.466 timesteps/s 21.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.61 | 50.61 | 50.61 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17111 | 0.17111 | 0.17111 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.49873 | 0.49873 | 0.49873 | 0.0 | 0.97 Other | | 0.09088 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704944 ave 704944 max 704944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704944 Ave neighs/atom = 176.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10984.553 -10984.553 -11137.585 -11137.585 296.05008 296.05008 69517.581 69517.581 253.42113 253.42113 5000 -10987.131 -10987.131 -11137.241 -11137.241 290.39862 290.39862 69566.247 69566.247 -498.04439 -498.04439 Loop time of 53.0546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.737 hours/ns, 18.849 timesteps/s 20.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.954 | 51.954 | 51.954 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.85873 | 0.85873 | 0.85873 | 0.0 | 1.62 Other | | 0.09099 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705058 ave 705058 max 705058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705058 Ave neighs/atom = 176.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.562519292884, Press = -287.785405297958 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10987.131 -10987.131 -11137.241 -11137.241 290.39862 290.39862 69566.247 69566.247 -498.04439 -498.04439 6000 -10983.853 -10983.853 -11137.723 -11137.723 297.67285 297.67285 69555.355 69555.355 -270.35461 -270.35461 Loop time of 52.3152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.532 hours/ns, 19.115 timesteps/s 21.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.222 | 51.222 | 51.222 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2413 | 0.2413 | 0.2413 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.68092 | 0.68092 | 0.68092 | 0.0 | 1.30 Other | | 0.1708 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704992 ave 704992 max 704992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704992 Ave neighs/atom = 176.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.56202851765, Press = 15.6241035530812 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10983.853 -10983.853 -11137.723 -11137.723 297.67285 297.67285 69555.355 69555.355 -270.35461 -270.35461 7000 -10986.147 -10986.147 -11138.239 -11138.239 294.23086 294.23086 69427.958 69427.958 1490.8733 1490.8733 Loop time of 51.1926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.220 hours/ns, 19.534 timesteps/s 21.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.28 | 50.28 | 50.28 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24108 | 0.24108 | 0.24108 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.65083 | 0.65083 | 0.65083 | 0.0 | 1.27 Other | | 0.0209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704838 ave 704838 max 704838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704838 Ave neighs/atom = 176.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.002448405001, Press = -7.95276537350867 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10986.147 -10986.147 -11138.239 -11138.239 294.23086 294.23086 69427.958 69427.958 1490.8733 1490.8733 8000 -10987.673 -10987.673 -11136.762 -11136.762 288.4227 288.4227 69597.013 69597.013 -892.06819 -892.06819 Loop time of 52.6624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.628 hours/ns, 18.989 timesteps/s 21.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.43 | 51.43 | 51.43 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.0506 | 1.0506 | 1.0506 | 0.0 | 1.99 Other | | 0.0611 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705274 ave 705274 max 705274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705274 Ave neighs/atom = 176.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.08184414992, Press = -14.3658692317022 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10987.673 -10987.673 -11136.762 -11136.762 288.4227 288.4227 69597.013 69597.013 -892.06819 -892.06819 9000 -10982.835 -10982.835 -11136.091 -11136.091 296.48452 296.48452 69569.452 69569.452 -430.45995 -430.45995 Loop time of 52.6851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.635 hours/ns, 18.981 timesteps/s 21.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.613 | 51.613 | 51.613 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20052 | 0.20052 | 0.20052 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.69024 | 0.69024 | 0.69024 | 0.0 | 1.31 Other | | 0.1811 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704984 ave 704984 max 704984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704984 Ave neighs/atom = 176.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005539129578, Press = 3.81183047068503 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10982.835 -10982.835 -11136.091 -11136.091 296.48452 296.48452 69569.452 69569.452 -430.45995 -430.45995 10000 -10983.277 -10983.277 -11137.251 -11137.251 297.87337 297.87337 69517.201 69517.201 291.7981 291.7981 Loop time of 51.5873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.330 hours/ns, 19.385 timesteps/s 21.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.155 | 50.155 | 50.155 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.251 | 0.251 | 0.251 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.96998 | 0.96998 | 0.96998 | 0.0 | 1.88 Other | | 0.2109 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704888 ave 704888 max 704888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704888 Ave neighs/atom = 176.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43584154568, Press = -2.72937132051889 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10983.277 -10983.277 -11137.251 -11137.251 297.87337 297.87337 69517.201 69517.201 291.7981 291.7981 11000 -10986.827 -10986.827 -11135.763 -11135.763 288.12611 288.12611 69551.607 69551.607 -205.69897 -205.69897 Loop time of 52.4253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.648 ns/day, 14.563 hours/ns, 19.075 timesteps/s 21.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.071 | 51.071 | 51.071 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38195 | 0.38195 | 0.38195 | 0.0 | 0.73 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.72169 | 0.72169 | 0.72169 | 0.0 | 1.38 Other | | 0.251 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705012 ave 705012 max 705012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705012 Ave neighs/atom = 176.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408989942521, Press = -2.04210351836226 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10986.827 -10986.827 -11135.763 -11135.763 288.12611 288.12611 69551.607 69551.607 -205.69897 -205.69897 12000 -10978.725 -10978.725 -11132.269 -11132.269 297.04075 297.04075 69525.493 69525.493 441.73027 441.73027 Loop time of 55.2112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.336 hours/ns, 18.112 timesteps/s 21.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.076 | 54.076 | 54.076 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17584 | 0.17584 | 0.17584 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.81709 | 0.81709 | 0.81709 | 0.0 | 1.48 Other | | 0.1421 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704918 ave 704918 max 704918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704918 Ave neighs/atom = 176.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.577147762937, Press = 0.0782661157160992 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10978.725 -10978.725 -11132.269 -11132.269 297.04075 297.04075 69525.493 69525.493 441.73027 441.73027 13000 -10986.816 -10986.816 -11136.515 -11136.515 289.60329 289.60329 69516.769 69516.769 264.85675 264.85675 Loop time of 52.6142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.615 hours/ns, 19.006 timesteps/s 21.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.361 | 51.361 | 51.361 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22142 | 0.22142 | 0.22142 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.0112 | 1.0112 | 1.0112 | 0.0 | 1.92 Other | | 0.02097 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705030 ave 705030 max 705030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705030 Ave neighs/atom = 176.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.598401135715, Press = -5.43029559337823 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10986.816 -10986.816 -11136.515 -11136.515 289.60329 289.60329 69516.769 69516.769 264.85675 264.85675 14000 -10989.181 -10989.181 -11140.965 -11140.965 293.63692 293.63692 69615.698 69615.698 -1335.7001 -1335.7001 Loop time of 51.4312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.286 hours/ns, 19.443 timesteps/s 21.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.362 | 50.362 | 50.362 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22045 | 0.22045 | 0.22045 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.71849 | 0.71849 | 0.71849 | 0.0 | 1.40 Other | | 0.1306 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704964 ave 704964 max 704964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704964 Ave neighs/atom = 176.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.511975167687, Press = 0.359212397506304 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10989.181 -10989.181 -11140.965 -11140.965 293.63692 293.63692 69615.698 69615.698 -1335.7001 -1335.7001 15000 -10981.912 -10981.912 -11137.291 -11137.291 300.59114 300.59114 69486.724 69486.724 735.69374 735.69374 Loop time of 52.3117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.531 hours/ns, 19.116 timesteps/s 20.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.083 | 51.083 | 51.083 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090177 | 0.090177 | 0.090177 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.0479 | 1.0479 | 1.0479 | 0.0 | 2.00 Other | | 0.09063 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704774 ave 704774 max 704774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704774 Ave neighs/atom = 176.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.507732748203, Press = 1.36249234484815 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10981.912 -10981.912 -11137.291 -11137.291 300.59114 300.59114 69486.724 69486.724 735.69374 735.69374 16000 -10986.453 -10986.453 -11135.305 -11135.305 287.96467 287.96467 69536.14 69536.14 61.052295 61.052295 Loop time of 50.4803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.712 ns/day, 14.022 hours/ns, 19.810 timesteps/s 21.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.324 | 49.324 | 49.324 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27142 | 0.27142 | 0.27142 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.76398 | 0.76398 | 0.76398 | 0.0 | 1.51 Other | | 0.1207 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704958 ave 704958 max 704958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704958 Ave neighs/atom = 176.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.588260550985, Press = -3.4477764622512 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10986.453 -10986.453 -11135.305 -11135.305 287.96467 287.96467 69536.14 69536.14 61.052295 61.052295 17000 -10983.713 -10983.713 -11134.991 -11134.991 292.65603 292.65603 69569.956 69569.956 -385.5717 -385.5717 Loop time of 51.5196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.311 hours/ns, 19.410 timesteps/s 21.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.155 | 50.155 | 50.155 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41173 | 0.41173 | 0.41173 | 0.0 | 0.80 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.86197 | 0.86197 | 0.86197 | 0.0 | 1.67 Other | | 0.09112 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705046 ave 705046 max 705046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705046 Ave neighs/atom = 176.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.565555799297, Press = -0.23849020004879 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10983.713 -10983.713 -11134.991 -11134.991 292.65603 292.65603 69569.956 69569.956 -385.5717 -385.5717 18000 -10986.181 -10986.181 -11137.056 -11137.056 291.87717 291.87717 69514.729 69514.729 300.01833 300.01833 Loop time of 49.794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.735 ns/day, 13.832 hours/ns, 20.083 timesteps/s 21.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.64 | 48.64 | 48.64 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36028 | 0.36028 | 0.36028 | 0.0 | 0.72 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.77344 | 0.77344 | 0.77344 | 0.0 | 1.55 Other | | 0.02042 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704780 ave 704780 max 704780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704780 Ave neighs/atom = 176.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.560891328043, Press = -1.01378243208686 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10986.181 -10986.181 -11137.056 -11137.056 291.87717 291.87717 69514.729 69514.729 300.01833 300.01833 19000 -10986.971 -10986.971 -11138.198 -11138.198 292.55803 292.55803 69547.378 69547.378 -225.53544 -225.53544 Loop time of 50.0759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.910 hours/ns, 19.970 timesteps/s 21.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.135 | 49.135 | 49.135 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26112 | 0.26112 | 0.26112 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.6193 | 0.6193 | 0.6193 | 0.0 | 1.24 Other | | 0.06062 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705068 ave 705068 max 705068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705068 Ave neighs/atom = 176.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.558260668463, Press = -1.15571785404143 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10986.971 -10986.971 -11138.198 -11138.198 292.55803 292.55803 69547.378 69547.378 -225.53544 -225.53544 20000 -10986.227 -10986.227 -11136.678 -11136.678 291.05685 291.05685 69559.556 69559.556 -301.63944 -301.63944 Loop time of 51.1076 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.197 hours/ns, 19.567 timesteps/s 21.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.767 | 49.767 | 49.767 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4508 | 0.4508 | 0.4508 | 0.0 | 0.88 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.78893 | 0.78893 | 0.78893 | 0.0 | 1.54 Other | | 0.1007 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704744 ave 704744 max 704744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704744 Ave neighs/atom = 176.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.64774925659, Press = 0.583745468858082 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10986.227 -10986.227 -11136.678 -11136.678 291.05685 291.05685 69559.556 69559.556 -301.63944 -301.63944 21000 -10982.113 -10982.113 -11134.455 -11134.455 294.7159 294.7159 69448.99 69448.99 1387.9782 1387.9782 Loop time of 51.2961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.249 hours/ns, 19.495 timesteps/s 21.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.067 | 50.067 | 50.067 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29027 | 0.29027 | 0.29027 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.71825 | 0.71825 | 0.71825 | 0.0 | 1.40 Other | | 0.2205 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704888 ave 704888 max 704888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704888 Ave neighs/atom = 176.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.687588520056, Press = -1.36256712782504 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10982.113 -10982.113 -11134.455 -11134.455 294.7159 294.7159 69448.99 69448.99 1387.9782 1387.9782 22000 -10986.519 -10986.519 -11135.995 -11135.995 289.17211 289.17211 69629.344 69629.344 -1304.0745 -1304.0745 Loop time of 51.9879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.441 hours/ns, 19.235 timesteps/s 21.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.826 | 50.826 | 50.826 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36095 | 0.36095 | 0.36095 | 0.0 | 0.69 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.70966 | 0.70966 | 0.70966 | 0.0 | 1.37 Other | | 0.09079 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705300 ave 705300 max 705300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705300 Ave neighs/atom = 176.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.691806856382, Press = -1.89758315734371 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10986.519 -10986.519 -11135.995 -11135.995 289.17211 289.17211 69629.344 69629.344 -1304.0745 -1304.0745 23000 -10985.336 -10985.336 -11139.239 -11139.239 297.73667 297.73667 69549.855 69549.855 -271.32996 -271.32996 Loop time of 49.8735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.854 hours/ns, 20.051 timesteps/s 21.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.604 | 48.604 | 48.604 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3004 | 0.3004 | 0.3004 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.90822 | 0.90822 | 0.90822 | 0.0 | 1.82 Other | | 0.06052 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704794 ave 704794 max 704794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704794 Ave neighs/atom = 176.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.686854176867, Press = 0.668573843307302 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10985.336 -10985.336 -11139.239 -11139.239 297.73667 297.73667 69549.855 69549.855 -271.32996 -271.32996 24000 -10982.778 -10982.778 -11134.192 -11134.192 292.92013 292.92013 69501.726 69501.726 663.90519 663.90519 Loop time of 49.0841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.634 hours/ns, 20.373 timesteps/s 22.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.829 | 47.829 | 47.829 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26952 | 0.26952 | 0.26952 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.93546 | 0.93546 | 0.93546 | 0.0 | 1.91 Other | | 0.05022 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704902 ave 704902 max 704902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704902 Ave neighs/atom = 176.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.643298640274, Press = -0.805646156222664 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10982.778 -10982.778 -11134.192 -11134.192 292.92013 292.92013 69501.726 69501.726 663.90519 663.90519 25000 -10990.753 -10990.753 -11139.022 -11139.022 286.83599 286.83599 69557.506 69557.506 -446.26258 -446.26258 Loop time of 51.1432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.689 ns/day, 14.206 hours/ns, 19.553 timesteps/s 21.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.234 | 50.234 | 50.234 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25058 | 0.25058 | 0.25058 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47815 | 0.47815 | 0.47815 | 0.0 | 0.93 Other | | 0.1805 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705134 ave 705134 max 705134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705134 Ave neighs/atom = 176.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.584655300087, Press = -1.03870730582576 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10990.753 -10990.753 -11139.022 -11139.022 286.83599 286.83599 69557.506 69557.506 -446.26258 -446.26258 26000 -10983.431 -10983.431 -11135.223 -11135.223 293.65212 293.65212 69524.094 69524.094 276.21355 276.21355 Loop time of 50.747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.096 hours/ns, 19.706 timesteps/s 21.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.786 | 49.786 | 49.786 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.70917 | 0.70917 | 0.70917 | 0.0 | 1.40 Other | | 0.1306 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704962 ave 704962 max 704962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704962 Ave neighs/atom = 176.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.50690090021, Press = 0.269915341414289 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10983.431 -10983.431 -11135.223 -11135.223 293.65212 293.65212 69524.094 69524.094 276.21355 276.21355 27000 -10990.167 -10990.167 -11139.427 -11139.427 288.75401 288.75401 69486.382 69486.382 532.33617 532.33617 Loop time of 49.7423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.817 hours/ns, 20.104 timesteps/s 21.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.508 | 48.508 | 48.508 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.034 | 1.034 | 1.034 | 0.0 | 2.08 Other | | 0.0904 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705026 ave 705026 max 705026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705026 Ave neighs/atom = 176.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.400895164165, Press = -1.25178161775943 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10990.167 -10990.167 -11139.427 -11139.427 288.75401 288.75401 69486.382 69486.382 532.33617 532.33617 28000 -10983.322 -10983.322 -11137.76 -11137.76 298.76968 298.76968 69658.483 69658.483 -1729.2134 -1729.2134 Loop time of 51.1281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.202 hours/ns, 19.559 timesteps/s 21.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.929 | 49.929 | 49.929 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2703 | 0.2703 | 0.2703 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.64796 | 0.64796 | 0.64796 | 0.0 | 1.27 Other | | 0.2806 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704908 ave 704908 max 704908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704908 Ave neighs/atom = 176.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.343994228043, Press = -0.614987454457385 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10983.322 -10983.322 -11137.76 -11137.76 298.76968 298.76968 69658.483 69658.483 -1729.2134 -1729.2134 29000 -10987.756 -10987.756 -11138.056 -11138.056 290.76561 290.76561 69453.352 69453.352 1117.7956 1117.7956 Loop time of 48.9645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.601 hours/ns, 20.423 timesteps/s 22.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.505 | 47.505 | 47.505 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32064 | 0.32064 | 0.32064 | 0.0 | 0.65 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.82823 | 0.82823 | 0.82823 | 0.0 | 1.69 Other | | 0.3106 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704532 ave 704532 max 704532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704532 Ave neighs/atom = 176.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.293423804498, Press = 0.96327299164228 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10987.756 -10987.756 -11138.056 -11138.056 290.76561 290.76561 69453.352 69453.352 1117.7956 1117.7956 30000 -10987.03 -10987.03 -11134.286 -11134.286 284.87767 284.87767 69537.102 69537.102 49.953618 49.953618 Loop time of 50.2498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.958 hours/ns, 19.901 timesteps/s 22.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.118 | 49.118 | 49.118 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12059 | 0.12059 | 0.12059 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.88064 | 0.88064 | 0.88064 | 0.0 | 1.75 Other | | 0.1309 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705116 ave 705116 max 705116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705116 Ave neighs/atom = 176.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283202408693, Press = -1.338320317389 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10987.03 -10987.03 -11134.286 -11134.286 284.87767 284.87767 69537.102 69537.102 49.953618 49.953618 31000 -10984.803 -10984.803 -11136.695 -11136.695 293.84611 293.84611 69555.656 69555.656 -249.97565 -249.97565 Loop time of 47.2383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.122 hours/ns, 21.169 timesteps/s 23.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.268 | 46.268 | 46.268 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16029 | 0.16029 | 0.16029 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.69925 | 0.69925 | 0.69925 | 0.0 | 1.48 Other | | 0.1106 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705056 ave 705056 max 705056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705056 Ave neighs/atom = 176.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277672199273, Press = -0.328686947564356 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10984.803 -10984.803 -11136.695 -11136.695 293.84611 293.84611 69555.656 69555.656 -249.97565 -249.97565 32000 -10985.76 -10985.76 -11137.043 -11137.043 292.66751 292.66751 69513.914 69513.914 305.20324 305.20324 Loop time of 46.5311 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.925 hours/ns, 21.491 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.26 | 45.26 | 45.26 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21078 | 0.21078 | 0.21078 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.89935 | 0.89935 | 0.89935 | 0.0 | 1.93 Other | | 0.1606 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704976 ave 704976 max 704976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704976 Ave neighs/atom = 176.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.309820626783, Press = -0.226517614804396 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10985.76 -10985.76 -11137.043 -11137.043 292.66751 292.66751 69513.914 69513.914 305.20324 305.20324 33000 -10985.696 -10985.696 -11134.586 -11134.586 288.0385 288.0385 69534.196 69534.196 126.19455 126.19455 Loop time of 46.4188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.894 hours/ns, 21.543 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.564 | 45.564 | 45.564 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27063 | 0.27063 | 0.27063 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56317 | 0.56317 | 0.56317 | 0.0 | 1.21 Other | | 0.0207 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705076 ave 705076 max 705076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705076 Ave neighs/atom = 176.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.299809500352, Press = -0.924502384035707 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10985.696 -10985.696 -11134.586 -11134.586 288.0385 288.0385 69534.196 69534.196 126.19455 126.19455 34000 -10982.149 -10982.149 -11134.146 -11134.146 294.05002 294.05002 69582.525 69582.525 -499.42992 -499.42992 Loop time of 45.9773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.771 hours/ns, 21.750 timesteps/spenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.537 | 44.537 | 44.537 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23844 | 0.23844 | 0.23844 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.83077 | 0.83077 | 0.83077 | 0.0 | 1.82 Other | | 0.05052 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704838 ave 704838 max 704838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704838 Ave neighs/atom = 176.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.564791256536, Press = 1.35463300183732 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10941.365 -10941.365 -11112.168 -11112.168 330.43007 330.43007 69668.044 69668.044 -238.67432 -238.67432 35000 -10946.692 -10946.692 -11114.878 -11114.878 325.36688 325.36688 69617.371 69617.371 301.21981 301.21981 Loop time of 44.614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.393 hours/ns, 22.415 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.589 | 43.589 | 43.589 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11983 | 0.11983 | 0.11983 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.78847 | 0.78847 | 0.78847 | 0.0 | 1.77 Other | | 0.1165 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704696 ave 704696 max 704696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704696 Ave neighs/atom = 176.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.610106093599, Press = 0.748453992342483 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10946.692 -10946.692 -11114.878 -11114.878 325.36688 325.36688 69617.371 69617.371 301.21981 301.21981 36000 -10941.971 -10941.971 -11116.694 -11116.694 338.01208 338.01208 69532.348 69532.348 1504.1851 1504.1851 Loop time of 45.0928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.916 ns/day, 12.526 hours/ns, 22.177 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.031 | 44.031 | 44.031 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20049 | 0.20049 | 0.20049 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.78046 | 0.78046 | 0.78046 | 0.0 | 1.73 Other | | 0.08069 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704878 ave 704878 max 704878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704878 Ave neighs/atom = 176.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.558665681023, Press = 2.08100924966955 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10941.971 -10941.971 -11116.694 -11116.694 338.01208 338.01208 69532.348 69532.348 1504.1851 1504.1851 37000 -10944.519 -10944.519 -11116.938 -11116.938 333.55538 333.55538 69717.285 69717.285 -1177.9542 -1177.9542 Loop time of 45.2014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.556 hours/ns, 22.123 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.061 | 44.061 | 44.061 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38047 | 0.38047 | 0.38047 | 0.0 | 0.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.70959 | 0.70959 | 0.70959 | 0.0 | 1.57 Other | | 0.05066 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705276 ave 705276 max 705276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705276 Ave neighs/atom = 176.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.531484276633, Press = 2.26969257945998 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10944.519 -10944.519 -11116.938 -11116.938 333.55538 333.55538 69717.285 69717.285 -1177.9542 -1177.9542 38000 -10936.122 -10936.122 -11113.585 -11113.585 343.31413 343.31413 69699.877 69699.877 -700.67683 -700.67683 Loop time of 45.0148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.919 ns/day, 12.504 hours/ns, 22.215 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.935 | 43.935 | 43.935 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19019 | 0.19019 | 0.19019 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.74892 | 0.74892 | 0.74892 | 0.0 | 1.66 Other | | 0.1405 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704568 ave 704568 max 704568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704568 Ave neighs/atom = 176.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.575924198851, Press = 0.332459659616855 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10936.122 -10936.122 -11113.585 -11113.585 343.31413 343.31413 69699.877 69699.877 -700.67683 -700.67683 39000 -10944.087 -10944.087 -11117.622 -11117.622 335.71548 335.71548 69588.463 69588.463 620.31066 620.31066 Loop time of 44.8392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.455 hours/ns, 22.302 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.82 | 43.82 | 43.82 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24004 | 0.24004 | 0.24004 | 0.0 | 0.54 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.75884 | 0.75884 | 0.75884 | 0.0 | 1.69 Other | | 0.02028 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704568 ave 704568 max 704568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704568 Ave neighs/atom = 176.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.616499976656, Press = 0.90958992296635 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10944.087 -10944.087 -11117.622 -11117.622 335.71548 335.71548 69588.463 69588.463 620.31066 620.31066 40000 -10940.862 -10940.862 -11113.946 -11113.946 334.84279 334.84279 69629.636 69629.636 244.85993 244.85993 Loop time of 44.1762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.271 hours/ns, 22.637 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.53 | 43.53 | 43.53 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11057 | 0.11057 | 0.11057 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48463 | 0.48463 | 0.48463 | 0.0 | 1.10 Other | | 0.0508 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704900 ave 704900 max 704900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704900 Ave neighs/atom = 176.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.6221641692, Press = 1.65645655350629 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10940.862 -10940.862 -11113.946 -11113.946 334.84279 334.84279 69629.636 69629.636 244.85993 244.85993 41000 -10952.917 -10952.917 -11117.825 -11117.825 319.0261 319.0261 69652.702 69652.702 -425.78768 -425.78768 Loop time of 43.9959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.221 hours/ns, 22.729 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.074 | 43.074 | 43.074 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23044 | 0.23044 | 0.23044 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.64104 | 0.64104 | 0.64104 | 0.0 | 1.46 Other | | 0.05079 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704924 ave 704924 max 704924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704924 Ave neighs/atom = 176.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578399385455, Press = 1.20352877226221 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10952.917 -10952.917 -11117.825 -11117.825 319.0261 319.0261 69652.702 69652.702 -425.78768 -425.78768 42000 -10943.901 -10943.901 -11115.466 -11115.466 331.90487 331.90487 69701.677 69701.677 -871.01298 -871.01298 Loop time of 43.7047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.140 hours/ns, 22.881 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.812 | 42.812 | 42.812 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26111 | 0.26111 | 0.26111 | 0.0 | 0.60 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.58049 | 0.58049 | 0.58049 | 0.0 | 1.33 Other | | 0.05085 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704816 ave 704816 max 704816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704816 Ave neighs/atom = 176.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.505026553119, Press = -0.101674017873228 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10943.901 -10943.901 -11115.466 -11115.466 331.90487 331.90487 69701.677 69701.677 -871.01298 -871.01298 43000 -10943.779 -10943.779 -11115.145 -11115.145 331.51901 331.51901 69521.283 69521.283 1678.3004 1678.3004 Loop time of 44.1867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.274 hours/ns, 22.631 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.315 | 43.315 | 43.315 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17053 | 0.17053 | 0.17053 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.62033 | 0.62033 | 0.62033 | 0.0 | 1.40 Other | | 0.08075 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704542 ave 704542 max 704542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704542 Ave neighs/atom = 176.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.48292528504, Press = 0.592462828128693 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10943.779 -10943.779 -11115.145 -11115.145 331.51901 331.51901 69521.283 69521.283 1678.3004 1678.3004 44000 -10944.582 -10944.582 -11117.389 -11117.389 334.30582 334.30582 69631.408 69631.408 34.790398 34.790398 Loop time of 43.6873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.135 hours/ns, 22.890 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.856 | 42.856 | 42.856 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11063 | 0.11063 | 0.11063 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.66942 | 0.66942 | 0.66942 | 0.0 | 1.53 Other | | 0.05083 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705280 ave 705280 max 705280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705280 Ave neighs/atom = 176.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440363080664, Press = 1.76361207621058 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10944.582 -10944.582 -11117.389 -11117.389 334.30582 334.30582 69631.408 69631.408 34.790398 34.790398 45000 -10943.736 -10943.736 -11114.507 -11114.507 330.3676 330.3676 69677.529 69677.529 -491.73589 -491.73589 Loop time of 43.8322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.176 hours/ns, 22.814 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.82 | 42.82 | 42.82 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20111 | 0.20111 | 0.20111 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.67021 | 0.67021 | 0.67021 | 0.0 | 1.53 Other | | 0.1407 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704798 ave 704798 max 704798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704798 Ave neighs/atom = 176.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405273050509, Press = 0.764040330236903 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10943.736 -10943.736 -11114.507 -11114.507 330.3676 330.3676 69677.529 69677.529 -491.73589 -491.73589 46000 -10946.264 -10946.264 -11116.342 -11116.342 329.02681 329.02681 69602.346 69602.346 439.42037 439.42037 Loop time of 43.7769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.160 hours/ns, 22.843 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.654 | 42.654 | 42.654 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24058 | 0.24058 | 0.24058 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.86112 | 0.86112 | 0.86112 | 0.0 | 1.97 Other | | 0.02069 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704672 ave 704672 max 704672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704672 Ave neighs/atom = 176.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.337572665071, Press = 0.789431296191437 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10946.264 -10946.264 -11116.342 -11116.342 329.02681 329.02681 69602.346 69602.346 439.42037 439.42037 47000 -10943.546 -10943.546 -11115.434 -11115.434 332.52904 332.52904 69607.95 69607.95 472.25187 472.25187 Loop time of 43.767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.158 hours/ns, 22.848 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.087 | 43.087 | 43.087 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1698 | 0.1698 | 0.1698 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45932 | 0.45932 | 0.45932 | 0.0 | 1.05 Other | | 0.05041 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704990 ave 704990 max 704990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704990 Ave neighs/atom = 176.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.338646281995, Press = 1.4529620449501 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10943.546 -10943.546 -11115.434 -11115.434 332.52904 332.52904 69607.95 69607.95 472.25187 472.25187 48000 -10937.807 -10937.807 -11112.796 -11112.796 338.52774 338.52774 69775.199 69775.199 -1730.3346 -1730.3346 Loop time of 43.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.181 hours/ns, 22.805 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.841 | 42.841 | 42.841 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23006 | 0.23006 | 0.23006 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.69925 | 0.69925 | 0.69925 | 0.0 | 1.59 Other | | 0.0804 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704816 ave 704816 max 704816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704816 Ave neighs/atom = 176.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.344805556845, Press = 1.43746270816389 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10937.807 -10937.807 -11112.796 -11112.796 338.52774 338.52774 69775.199 69775.199 -1730.3346 -1730.3346 49000 -10940.596 -10940.596 -11116.227 -11116.227 339.7706 339.7706 69656.184 69656.184 -189.72859 -189.72859 Loop time of 44.0671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.241 hours/ns, 22.693 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.265 | 43.265 | 43.265 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.64055 | 0.64055 | 0.64055 | 0.0 | 1.45 Other | | 0.05073 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704316 ave 704316 max 704316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704316 Ave neighs/atom = 176.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415173528755, Press = -0.167763495404104 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10940.596 -10940.596 -11116.227 -11116.227 339.7706 339.7706 69656.184 69656.184 -189.72859 -189.72859 50000 -10944.176 -10944.176 -11116.949 -11116.949 334.24129 334.24129 69573.324 69573.324 866.1837 866.1837 Loop time of 44.0846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.246 hours/ns, 22.684 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.16 | 43.16 | 43.16 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32171 | 0.32171 | 0.32171 | 0.0 | 0.73 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55173 | 0.55173 | 0.55173 | 0.0 | 1.25 Other | | 0.05102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704796 ave 704796 max 704796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704796 Ave neighs/atom = 176.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.358256550693, Press = 1.11157829390238 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10944.176 -10944.176 -11116.949 -11116.949 334.24129 334.24129 69573.324 69573.324 866.1837 866.1837 51000 -10943.802 -10943.802 -11118.169 -11118.169 337.3253 337.3253 69656.756 69656.756 -342.14398 -342.14398 Loop time of 43.7855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.163 hours/ns, 22.839 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.875 | 42.875 | 42.875 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17047 | 0.17047 | 0.17047 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.62971 | 0.62971 | 0.62971 | 0.0 | 1.44 Other | | 0.1107 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705158 ave 705158 max 705158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705158 Ave neighs/atom = 176.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.337773133304, Press = 1.09175822679469 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10943.802 -10943.802 -11118.169 -11118.169 337.3253 337.3253 69656.756 69656.756 -342.14398 -342.14398 52000 -10943.306 -10943.306 -11110.714 -11110.714 323.86216 323.86216 69656.455 69656.455 -31.084707 -31.084707 Loop time of 42.9814 on 1 procs for 1000 steps with 4000 atoms Performance: 2.010 ns/day, 11.939 hours/ns, 23.266 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.909 | 41.909 | 41.909 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20053 | 0.20053 | 0.20053 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.73132 | 0.73132 | 0.73132 | 0.0 | 1.70 Other | | 0.1407 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704718 ave 704718 max 704718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704718 Ave neighs/atom = 176.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.330601580866, Press = 0.740397278563704 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10943.306 -10943.306 -11110.714 -11110.714 323.86216 323.86216 69656.455 69656.455 -31.084707 -31.084707 53000 -10951.053 -10951.053 -11118.622 -11118.622 324.17389 324.17389 69599.046 69599.046 350.34717 350.34717 Loop time of 41.4917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.525 hours/ns, 24.101 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.582 | 40.582 | 40.582 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15848 | 0.15848 | 0.15848 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.73068 | 0.73068 | 0.73068 | 0.0 | 1.76 Other | | 0.02042 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704946 ave 704946 max 704946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704946 Ave neighs/atom = 176.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.286684220596, Press = 0.478580196975112 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10951.053 -10951.053 -11118.622 -11118.622 324.17389 324.17389 69599.046 69599.046 350.34717 350.34717 54000 -10941.902 -10941.902 -11117.903 -11117.903 340.48614 340.48614 69542.978 69542.978 1290.8294 1290.8294 Loop time of 42.6738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.025 ns/day, 11.854 hours/ns, 23.434 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.783 | 41.783 | 41.783 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.7 | 0.7 | 0.7 | 0.0 | 1.64 Other | | 0.08071 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704896 ave 704896 max 704896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704896 Ave neighs/atom = 176.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.253889491405, Press = 1.41013647041188 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10941.902 -10941.902 -11117.903 -11117.903 340.48614 340.48614 69542.978 69542.978 1290.8294 1290.8294 55000 -10945.646 -10945.646 -11115.45 -11115.45 328.4968 328.4968 69696.606 69696.606 -865.32449 -865.32449 Loop time of 42.2759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.743 hours/ns, 23.654 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.446 | 41.446 | 41.446 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21001 | 0.21001 | 0.21001 | 0.0 | 0.50 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.47912 | 0.47912 | 0.47912 | 0.0 | 1.13 Other | | 0.1404 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705204 ave 705204 max 705204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705204 Ave neighs/atom = 176.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.240221225388, Press = 1.54900424354465 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10945.646 -10945.646 -11115.45 -11115.45 328.4968 328.4968 69696.606 69696.606 -865.32449 -865.32449 56000 -10940.642 -10940.642 -11114.522 -11114.522 336.38173 336.38173 69703.388 69703.388 -804.20955 -804.20955 Loop time of 43.4969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.986 ns/day, 12.082 hours/ns, 22.990 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.535 | 42.535 | 42.535 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24046 | 0.24046 | 0.24046 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.67079 | 0.67079 | 0.67079 | 0.0 | 1.54 Other | | 0.05102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704658 ave 704658 max 704658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704658 Ave neighs/atom = 176.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.248408908397, Press = 0.439792872286688 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10940.642 -10940.642 -11114.522 -11114.522 336.38173 336.38173 69703.388 69703.388 -804.20955 -804.20955 57000 -10946.244 -10946.244 -11120.433 -11120.433 336.9807 336.9807 69611.138 69611.138 155.27743 155.27743 Loop time of 41.6137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.076 ns/day, 11.559 hours/ns, 24.031 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.646 | 40.646 | 40.646 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17046 | 0.17046 | 0.17046 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.71837 | 0.71837 | 0.71837 | 0.0 | 1.73 Other | | 0.07897 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704564 ave 704564 max 704564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704564 Ave neighs/atom = 176.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.235534441549, Press = 0.739695253201919 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10946.244 -10946.244 -11120.433 -11120.433 336.9807 336.9807 69611.138 69611.138 155.27743 155.27743 58000 -10940.033 -10940.033 -11115.15 -11115.15 338.77588 338.77588 69618.675 69618.675 358.50394 358.50394 Loop time of 42.6256 on 1 procs for 1000 steps with 4000 atoms Performance: 2.027 ns/day, 11.840 hours/ns, 23.460 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.665 | 41.665 | 41.665 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23039 | 0.23039 | 0.23039 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.70918 | 0.70918 | 0.70918 | 0.0 | 1.66 Other | | 0.02068 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704910 ave 704910 max 704910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704910 Ave neighs/atom = 176.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.246259163966, Press = 0.854212858861873 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10940.033 -10940.033 -11115.15 -11115.15 338.77588 338.77588 69618.675 69618.675 358.50394 358.50394 59000 -10939.559 -10939.559 -11115.088 -11115.088 339.57238 339.57238 69716.281 69716.281 -988.2383 -988.2383 Loop time of 41.9721 on 1 procs for 1000 steps with 4000 atoms Performance: 2.059 ns/day, 11.659 hours/ns, 23.825 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.077 | 41.077 | 41.077 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29498 | 0.29498 | 0.29498 | 0.0 | 0.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57971 | 0.57971 | 0.57971 | 0.0 | 1.38 Other | | 0.02057 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704760 ave 704760 max 704760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704760 Ave neighs/atom = 176.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.234082458796, Press = 1.05072544211527 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10939.559 -10939.559 -11115.088 -11115.088 339.57238 339.57238 69716.281 69716.281 -988.2383 -988.2383 60000 -10944.266 -10944.266 -11116.12 -11116.12 332.46423 332.46423 69679.489 69679.489 -609.62242 -609.62242 Loop time of 41.9409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.650 hours/ns, 23.843 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.26 | 41.26 | 41.26 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13035 | 0.13035 | 0.13035 | 0.0 | 0.31 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.53023 | 0.53023 | 0.53023 | 0.0 | 1.26 Other | | 0.02066 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704386 ave 704386 max 704386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704386 Ave neighs/atom = 176.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.263049269744, Press = -0.383657012213711 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10944.266 -10944.266 -11116.12 -11116.12 332.46423 332.46423 69679.489 69679.489 -609.62242 -609.62242 61000 -10943.691 -10943.691 -11117.599 -11117.599 336.43694 336.43694 69539 69539 1324.8919 1324.8919 Loop time of 40.6136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.282 hours/ns, 24.622 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.705 | 39.705 | 39.705 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15979 | 0.15979 | 0.15979 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.67829 | 0.67829 | 0.67829 | 0.0 | 1.67 Other | | 0.07028 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704762 ave 704762 max 704762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704762 Ave neighs/atom = 176.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.269096758022, Press = 0.664038093981975 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10943.691 -10943.691 -11117.599 -11117.599 336.43694 336.43694 69539 69539 1324.8919 1324.8919 62000 -10941.974 -10941.974 -11113.72 -11113.72 332.254 332.254 69652.419 69652.419 -95.879319 -95.879319 Loop time of 41.1443 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.429 hours/ns, 24.305 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.554 | 40.554 | 40.554 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080281 | 0.080281 | 0.080281 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48964 | 0.48964 | 0.48964 | 0.0 | 1.19 Other | | 0.02049 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705196 ave 705196 max 705196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705196 Ave neighs/atom = 176.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.242536442642, Press = 1.04467272379212 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10941.974 -10941.974 -11113.72 -11113.72 332.254 332.254 69652.419 69652.419 -95.879319 -95.879319 63000 -10942.816 -10942.816 -11115.565 -11115.565 334.19295 334.19295 69658.23 69658.23 -258.94562 -258.94562 Loop time of 40.933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.111 ns/day, 11.370 hours/ns, 24.430 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.891 | 39.891 | 39.891 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30081 | 0.30081 | 0.30081 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.69065 | 0.69065 | 0.69065 | 0.0 | 1.69 Other | | 0.05085 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704772 ave 704772 max 704772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704772 Ave neighs/atom = 176.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.278365237582, Press = 0.385975764847452 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10942.816 -10942.816 -11115.565 -11115.565 334.19295 334.19295 69658.23 69658.23 -258.94562 -258.94562 64000 -10944.007 -10944.007 -11117.277 -11117.277 335.20267 335.20267 69585.636 69585.636 668.2769 668.2769 Loop time of 41.6522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.570 hours/ns, 24.008 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.959 | 40.959 | 40.959 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11247 | 0.11247 | 0.11247 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.56005 | 0.56005 | 0.56005 | 0.0 | 1.34 Other | | 0.02058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704662 ave 704662 max 704662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704662 Ave neighs/atom = 176.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.281242542969, Press = 0.687196703781178 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10944.007 -10944.007 -11117.277 -11117.277 335.20267 335.20267 69585.636 69585.636 668.2769 668.2769 65000 -10947.303 -10947.303 -11116.651 -11116.651 327.61577 327.61577 69626.515 69626.515 91.808464 91.808464 Loop time of 41.6783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.577 hours/ns, 23.993 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.579 | 40.579 | 40.579 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25966 | 0.25966 | 0.25966 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.74936 | 0.74936 | 0.74936 | 0.0 | 1.80 Other | | 0.09054 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705036 ave 705036 max 705036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705036 Ave neighs/atom = 176.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.285404012809, Press = 1.72295002814231 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10947.303 -10947.303 -11116.651 -11116.651 327.61577 327.61577 69626.515 69626.515 91.808464 91.808464 66000 -10938.884 -10938.884 -11114.858 -11114.858 340.43312 340.43312 69760.85 69760.85 -1630.7 -1630.7 Loop time of 41.7022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.686 | 40.686 | 40.686 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22125 | 0.22125 | 0.22125 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.69401 | 0.69401 | 0.69401 | 0.0 | 1.66 Other | | 0.101 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705018 ave 705018 max 705018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705018 Ave neighs/atom = 176.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.285940794634, Press = 0.519522612333404 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10938.884 -10938.884 -11114.858 -11114.858 340.43312 340.43312 69760.85 69760.85 -1630.7 -1630.7 67000 -10945.756 -10945.756 -11116.918 -11116.918 331.12363 331.12363 69616.698 69616.698 210.70551 210.70551 Loop time of 41.3635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.490 hours/ns, 24.176 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.586 | 40.586 | 40.586 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24669 | 0.24669 | 0.24669 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51042 | 0.51042 | 0.51042 | 0.0 | 1.23 Other | | 0.02066 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704392 ave 704392 max 704392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704392 Ave neighs/atom = 176.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280446613898, Press = 0.244093609494299 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10945.756 -10945.756 -11116.918 -11116.918 331.12363 331.12363 69616.698 69616.698 210.70551 210.70551 68000 -10939.952 -10939.952 -11113.591 -11113.591 335.91598 335.91598 69619.126 69619.126 400.74372 400.74372 Loop time of 41.219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.096 ns/day, 11.450 hours/ns, 24.261 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.277 | 40.277 | 40.277 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32099 | 0.32099 | 0.32099 | 0.0 | 0.78 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.55031 | 0.55031 | 0.55031 | 0.0 | 1.34 Other | | 0.07078 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704844 ave 704844 max 704844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704844 Ave neighs/atom = 176.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.271571157552, Press = 0.832463000612855 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10939.952 -10939.952 -11113.591 -11113.591 335.91598 335.91598 69619.126 69619.126 400.74372 400.74372 69000 -10944.866 -10944.866 -11116.655 -11116.655 332.33615 332.33615 69673.057 69673.057 -562.02726 -562.02726 Loop time of 40.8749 on 1 procs for 1000 steps with 4000 atoms Performance: 2.114 ns/day, 11.354 hours/ns, 24.465 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.162 | 40.162 | 40.162 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1302 | 0.1302 | 0.1302 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.56163 | 0.56163 | 0.56163 | 0.0 | 1.37 Other | | 0.02067 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 705064 ave 705064 max 705064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705064 Ave neighs/atom = 176.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257095947002, Press = 0.664324606994339 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10944.866 -10944.866 -11116.655 -11116.655 332.33615 332.33615 69673.057 69673.057 -562.02726 -562.02726 70000 -10939.554 -10939.554 -11113.14 -11113.14 335.81416 335.81416 69653.983 69653.983 -68.429537 -68.429537 Loop time of 41.7595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.600 hours/ns, 23.947 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.87 | 40.87 | 40.87 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22051 | 0.22051 | 0.22051 | 0.0 | 0.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.61887 | 0.61887 | 0.61887 | 0.0 | 1.48 Other | | 0.05048 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704702 ave 704702 max 704702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704702 Ave neighs/atom = 176.175 Neighbor list builds = 0 Dangerous builds = 0 69640.4319908721 LAMMPS calculation completed