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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 0 0) to (40.3299 40.3299 40.3299) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000556946 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 65596.5429674878 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11542.13 -11542.13 -11693.662 -11693.662 293.15 293.15 65596.543 65596.543 2467.4125 2467.4125 1000 -11379.943 -11379.943 -11537.33 -11537.33 304.47611 304.47611 66379.101 66379.101 255.96811 255.96811 Loop time of 128.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.663 hours/ns, 7.789 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.79 | 127.79 | 127.79 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21381 | 0.21381 | 0.21381 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.35534 | 0.35534 | 0.35534 | 0.0 | 0.28 Other | | 0.02414 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.696e+06 ave 2.696e+06 max 2.696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2696000 Ave neighs/atom = 674 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11379.943 -11379.943 -11537.33 -11537.33 304.47611 304.47611 66379.101 66379.101 255.96811 255.96811 2000 -11389.837 -11389.837 -11538.217 -11538.217 287.05163 287.05163 66428.666 66428.666 -488.44578 -488.44578 Loop time of 133.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.649 ns/day, 36.955 hours/ns, 7.517 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.32 | 132.32 | 132.32 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2135 | 0.2135 | 0.2135 | 0.0 | 0.16 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.42326 | 0.42326 | 0.42326 | 0.0 | 0.32 Other | | 0.08411 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61576e+6 ave 2.60775e+06 max 2.60775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607754 Ave neighs/atom = 651.938 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11368.931 -11368.931 -11527.913 -11527.913 307.56286 307.56286 66443.839 66443.839 -41.746037 -41.746037 3000 -11367.621 -11367.621 -11525.491 -11525.491 305.41013 305.41013 66406.956 66406.956 441.06724 441.06724 Loop time of 134.851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.458 hours/ns, 7.416 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.19 | 134.19 | 134.19 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2027 | 0.2027 | 0.2027 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41477 | 0.41477 | 0.41477 | 0.0 | 0.31 Other | | 0.04387 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61231e+06 ave 2.61231e+06 max 2.61231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612314 Ave neighs/atom = 653.078 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11367.621 -11367.621 -11525.491 -11525.491 305.41013 305.41013 66406.956 66406.956 441.06724 441.06724 4000 -11363.903 -11363.903 -11528.92 -11528.92 319.2374 319.2374 66490.471 66490.471 -483.81774 -483.81774 Loop time of 145.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.372 hours/ns, 6.881 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.68 | 144.68 | 144.68 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20324 | 0.20324 | 0.20324 | 0.0 | 0.14 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41417 | 0.41417 | 0.41417 | 0.0 | 0.28 Other | | 0.04365 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61307e+06 ave 2.61307e+06 max 2.61307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613068 Ave neighs/atom = 653.267 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11363.903 -11363.903 -11528.92 -11528.92 319.2374 319.2374 66490.471 66490.471 -483.81774 -483.81774 5000 -11369.661 -11369.661 -11530.114 -11530.114 310.40769 310.40769 66401.891 66401.891 360.21648 360.21648 Loop time of 156.619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.552 ns/day, 43.505 hours/ns, 6.385 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.9 | 155.9 | 155.9 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24327 | 0.24327 | 0.24327 | 0.0 | 0.16 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.41584 | 0.41584 | 0.41584 | 0.0 | 0.27 Other | | 0.06434 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61058e+06 ave 2.61058e+06 max 2.61058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610584 Ave neighs/atom = 652.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 309.947916771457, Press = 490.711335259054 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11369.661 -11369.661 -11530.114 -11530.114 310.40769 310.40769 66401.891 66401.891 360.21648 360.21648 6000 -11363.832 -11363.832 -11526.222 -11526.222 314.15466 314.15466 66411.411 66411.411 434.99293 434.99293 Loop time of 153.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.564 ns/day, 42.526 hours/ns, 6.532 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.53 | 152.53 | 152.53 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18349 | 0.18349 | 0.18349 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33938 | 0.33938 | 0.33938 | 0.0 | 0.22 Other | | 0.04372 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6139e+06 ave 2.6139e+06 max 2.6139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613904 Ave neighs/atom = 653.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.170667262063, Press = -15.9814005747438 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11363.832 -11363.832 -11526.222 -11526.222 314.15466 314.15466 66411.411 66411.411 434.99293 434.99293 7000 -11368.293 -11368.293 -11529.902 -11529.902 312.64202 312.64202 66563.369 66563.369 -1425.4643 -1425.4643 Loop time of 149.171 on 1 procs for 1000 steps with 4000 atoms Performance: 0.579 ns/day, 41.436 hours/ns, 6.704 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.25 | 148.25 | 148.25 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22366 | 0.22366 | 0.22366 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.61056 | 0.61056 | 0.61056 | 0.0 | 0.41 Other | | 0.084 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61318e+06 ave 2.61318e+06 max 2.61318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613178 Ave neighs/atom = 653.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879589011505, Press = 19.2939657248883 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11368.293 -11368.293 -11529.902 -11529.902 312.64202 312.64202 66563.369 66563.369 -1425.4643 -1425.4643 8000 -11366.142 -11366.142 -11529.357 -11529.357 315.75006 315.75006 66383.8 66383.8 634.44084 634.44084 Loop time of 143.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.604 ns/day, 39.752 hours/ns, 6.988 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.37 | 142.37 | 142.37 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23426 | 0.23426 | 0.23426 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45981 | 0.45981 | 0.45981 | 0.0 | 0.32 Other | | 0.04383 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60737e+06 ave 2.60737e+06 max 2.60737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607368 Ave neighs/atom = 651.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88552520009, Press = 13.2603877757214 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11366.142 -11366.142 -11529.357 -11529.357 315.75006 315.75006 66383.8 66383.8 634.44084 634.44084 9000 -11369.418 -11369.418 -11530.558 -11530.558 311.73713 311.73713 66453.658 66453.658 -211.39479 -211.39479 Loop time of 122.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 33.975 hours/ns, 8.176 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.72 | 121.72 | 121.72 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22362 | 0.22362 | 0.22362 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29939 | 0.29939 | 0.29939 | 0.0 | 0.24 Other | | 0.06398 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61533e+06 ave 2.61533e+06 max 2.61533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615326 Ave neighs/atom = 653.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.448399439558, Press = 3.20666536754323 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11369.418 -11369.418 -11530.558 -11530.558 311.73713 311.73713 66453.658 66453.658 -211.39479 -211.39479 10000 -11364.269 -11364.269 -11526.243 -11526.243 313.34995 313.34995 66470.302 66470.302 -216.53039 -216.53039 Loop time of 104.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.095 hours/ns, 9.547 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.15 | 104.15 | 104.15 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19318 | 0.19318 | 0.19318 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38043 | 0.38043 | 0.38043 | 0.0 | 0.36 Other | | 0.02383 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61214e+06 ave 2.61214e+06 max 2.61214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612136 Ave neighs/atom = 653.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.303223483811, Press = 7.29346011105602 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11364.269 -11364.269 -11526.243 -11526.243 313.34995 313.34995 66470.302 66470.302 -216.53039 -216.53039 11000 -11369.041 -11369.041 -11529.394 -11529.394 310.21456 310.21456 66392.6 66392.6 518.08736 518.08736 Loop time of 111.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 30.990 hours/ns, 8.964 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.96 | 110.96 | 110.96 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18307 | 0.18307 | 0.18307 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37901 | 0.37901 | 0.37901 | 0.0 | 0.34 Other | | 0.04394 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61167e+06 ave 2.61167e+06 max 2.61167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611666 Ave neighs/atom = 652.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.331545676248, Press = 3.92097170830942 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11369.041 -11369.041 -11529.394 -11529.394 310.21456 310.21456 66392.6 66392.6 518.08736 518.08736 12000 -11363.886 -11363.886 -11530.337 -11530.337 322.01193 322.01193 66508.82 66508.82 -737.46266 -737.46266 Loop time of 116.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.379 hours/ns, 8.579 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.93 | 115.93 | 115.93 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16328 | 0.16328 | 0.16328 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43071 | 0.43071 | 0.43071 | 0.0 | 0.37 Other | | 0.04397 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61514e+06 ave 2.61514e+06 max 2.61514e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615144 Ave neighs/atom = 653.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.229977723263, Press = 0.0573277366784969 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11363.886 -11363.886 -11530.337 -11530.337 322.01193 322.01193 66508.82 66508.82 -737.46266 -737.46266 13000 -11371.26 -11371.26 -11530.481 -11530.481 308.02345 308.02345 66442.345 66442.345 -109.8576 -109.8576 Loop time of 121.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.851 hours/ns, 8.206 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.27 | 121.27 | 121.27 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22381 | 0.22381 | 0.22381 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30377 | 0.30377 | 0.30377 | 0.0 | 0.25 Other | | 0.06644 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6099e+06 ave 2.6099e+06 max 2.6099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609900 Ave neighs/atom = 652.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.188987223355, Press = 8.06599416680956 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11371.26 -11371.26 -11530.481 -11530.481 308.02345 308.02345 66442.345 66442.345 -109.8576 -109.8576 14000 -11364.052 -11364.052 -11523.763 -11523.763 308.9709 308.9709 66356.842 66356.842 1138.3134 1138.3134 Loop time of 120.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.553 hours/ns, 8.279 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.2 | 120.2 | 120.2 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20491 | 0.20491 | 0.20491 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33901 | 0.33901 | 0.33901 | 0.0 | 0.28 Other | | 0.04423 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61343e+06 ave 2.61343e+06 max 2.61343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613432 Ave neighs/atom = 653.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.271932528082, Press = 0.668646696102986 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11364.052 -11364.052 -11523.763 -11523.763 308.9709 308.9709 66356.842 66356.842 1138.3134 1138.3134 15000 -11367.066 -11367.066 -11528.521 -11528.521 312.34461 312.34461 66501.244 66501.244 -650.63532 -650.63532 Loop time of 122.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.068 hours/ns, 8.154 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.08 | 122.08 | 122.08 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34151 | 0.34151 | 0.34151 | 0.0 | 0.28 Other | | 0.05433 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61607e+06 ave 2.61607e+06 max 2.61607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2616068 Ave neighs/atom = 654.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.321084953784, Press = 1.54963598473901 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11367.066 -11367.066 -11528.521 -11528.521 312.34461 312.34461 66501.244 66501.244 -650.63532 -650.63532 16000 -11364.096 -11364.096 -11525.874 -11525.874 312.97124 312.97124 66437.968 66437.968 152.7279 152.7279 Loop time of 117.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.777 hours/ns, 8.475 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.48 | 117.48 | 117.48 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15434 | 0.15434 | 0.15434 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34053 | 0.34053 | 0.34053 | 0.0 | 0.29 Other | | 0.02408 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6105e+06 ave 2.6105e+06 max 2.6105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610504 Ave neighs/atom = 652.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.4126126694, Press = 2.73109281836319 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11364.096 -11364.096 -11525.874 -11525.874 312.97124 312.97124 66437.968 66437.968 152.7279 152.7279 17000 -11368.616 -11368.616 -11527.956 -11527.956 308.25339 308.25339 66434.366 66434.366 83.307393 83.307393 Loop time of 113.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.410 hours/ns, 8.844 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.38 | 112.38 | 112.38 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28517 | 0.28517 | 0.28517 | 0.0 | 0.25 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.38491 | 0.38491 | 0.38491 | 0.0 | 0.34 Other | | 0.02406 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61299e+06 ave 2.61299e+06 max 2.61299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612988 Ave neighs/atom = 653.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.493981340425, Press = 1.18071136255537 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11368.616 -11368.616 -11527.956 -11527.956 308.25339 308.25339 66434.366 66434.366 83.307393 83.307393 18000 -11359.117 -11359.117 -11523.937 -11523.937 318.85654 318.85654 66500.896 66500.896 -367.41623 -367.41623 Loop time of 115.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.186 hours/ns, 8.631 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.21 | 115.21 | 115.21 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18236 | 0.18236 | 0.18236 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42698 | 0.42698 | 0.42698 | 0.0 | 0.37 Other | | 0.04496 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61287e+06 ave 2.61287e+06 max 2.61287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612870 Ave neighs/atom = 653.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.601232277249, Press = 2.57167505663341 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11359.117 -11359.117 -11523.937 -11523.937 318.85654 318.85654 66500.896 66500.896 -367.41623 -367.41623 19000 -11368.774 -11368.774 -11529.188 -11529.188 310.33229 310.33229 66348.271 66348.271 1004.7908 1004.7908 Loop time of 138.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.434 hours/ns, 7.227 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.54 | 137.54 | 137.54 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24567 | 0.24567 | 0.24567 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49213 | 0.49213 | 0.49213 | 0.0 | 0.36 Other | | 0.0845 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60992e+06 ave 2.60992e+06 max 2.60992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609924 Ave neighs/atom = 652.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.728484581924, Press = 1.61013324477061 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11368.774 -11368.774 -11529.188 -11529.188 310.33229 310.33229 66348.271 66348.271 1004.7908 1004.7908 20000 -11368.403 -11368.403 -11529.533 -11529.533 311.71649 311.71649 66527.287 66527.287 -982.37359 -982.37359 Loop time of 140.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.613 ns/day, 39.134 hours/ns, 7.098 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.11 | 140.11 | 140.11 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26989 | 0.26989 | 0.26989 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46289 | 0.46289 | 0.46289 | 0.0 | 0.33 Other | | 0.04418 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61629e+06 ave 2.61629e+06 max 2.61629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2616292 Ave neighs/atom = 654.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.814780148858, Press = -0.170430950415231 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11368.403 -11368.403 -11529.533 -11529.533 311.71649 311.71649 66527.287 66527.287 -982.37359 -982.37359 21000 -11371.413 -11371.413 -11530.604 -11530.604 307.96583 307.96583 66426.024 66426.024 65.465936 65.465936 Loop time of 145.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.383 hours/ns, 6.879 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.54 | 144.54 | 144.54 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32606 | 0.32606 | 0.32606 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.402 | 0.402 | 0.402 | 0.0 | 0.28 Other | | 0.1047 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60848e+06 ave 2.60848e+06 max 2.60848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608476 Ave neighs/atom = 652.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89022611875, Press = 3.53883690593123 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11371.413 -11371.413 -11530.604 -11530.604 307.96583 307.96583 66426.024 66426.024 65.465936 65.465936 22000 -11365.25 -11365.25 -11528.129 -11528.129 315.09961 315.09961 66405.377 66405.377 450.17019 450.17019 Loop time of 142.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.607 ns/day, 39.557 hours/ns, 7.022 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.74 | 141.74 | 141.74 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16467 | 0.16467 | 0.16467 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37981 | 0.37981 | 0.37981 | 0.0 | 0.27 Other | | 0.1244 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61341e+06 ave 2.61341e+06 max 2.61341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613410 Ave neighs/atom = 653.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.814941622688, Press = 0.465001363874235 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11365.25 -11365.25 -11528.129 -11528.129 315.09961 315.09961 66405.377 66405.377 450.17019 450.17019 23000 -11367.289 -11367.289 -11529.367 -11529.367 313.55143 313.55143 66468.401 66468.401 -322.47769 -322.47769 Loop time of 145.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.294 hours/ns, 6.894 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.23 | 144.23 | 144.23 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31614 | 0.31614 | 0.31614 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44686 | 0.44686 | 0.44686 | 0.0 | 0.31 Other | | 0.06439 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61436e+06 ave 2.61436e+06 max 2.61436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2614364 Ave neighs/atom = 653.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895159840012, Press = 1.13478402868426 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11367.289 -11367.289 -11529.367 -11529.367 313.55143 313.55143 66468.401 66468.401 -322.47769 -322.47769 24000 -11370.875 -11370.875 -11532.793 -11532.793 313.23952 313.23952 66413.976 66413.976 137.59594 137.59594 Loop time of 153.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.565 ns/day, 42.504 hours/ns, 6.535 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.26 | 152.26 | 152.26 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24649 | 0.24649 | 0.24649 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.46315 | 0.46315 | 0.46315 | 0.0 | 0.30 Other | | 0.04447 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61142e+06 ave 2.61142e+06 max 2.61142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611416 Ave neighs/atom = 652.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.812687771137, Press = 1.83020234245629 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11370.875 -11370.875 -11532.793 -11532.793 313.23952 313.23952 66413.976 66413.976 137.59594 137.59594 25000 -11368.059 -11368.059 -11528.408 -11528.408 310.20729 310.20729 66429.622 66429.622 110.6118 110.6118 Loop time of 147.683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.585 ns/day, 41.023 hours/ns, 6.771 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.89 | 146.89 | 146.89 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2661 | 0.2661 | 0.2661 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48368 | 0.48368 | 0.48368 | 0.0 | 0.33 Other | | 0.04438 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61374e+06 ave 2.61374e+06 max 2.61374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613736 Ave neighs/atom = 653.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856959651307, Press = 0.462804720041078 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11368.059 -11368.059 -11528.408 -11528.408 310.20729 310.20729 66429.622 66429.622 110.6118 110.6118 26000 -11360.394 -11360.394 -11525.476 -11525.476 319.36226 319.36226 66557.494 66557.494 -1106.9922 -1106.9922 Loop time of 148.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.581 ns/day, 41.286 hours/ns, 6.728 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.96 | 147.96 | 147.96 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25579 | 0.25579 | 0.25579 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38654 | 0.38654 | 0.38654 | 0.0 | 0.26 Other | | 0.02426 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61307e+06 ave 2.61307e+06 max 2.61307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613068 Ave neighs/atom = 653.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928037247238, Press = 1.72291778457449 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11360.394 -11360.394 -11525.476 -11525.476 319.36226 319.36226 66557.494 66557.494 -1106.9922 -1106.9922 27000 -11367.931 -11367.931 -11528.842 -11528.842 311.29356 311.29356 66330.155 66330.155 1229.7083 1229.7083 Loop time of 146.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.590 ns/day, 40.659 hours/ns, 6.832 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.6 | 145.6 | 145.6 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20636 | 0.20636 | 0.20636 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.5233 | 0.5233 | 0.5233 | 0.0 | 0.36 Other | | 0.04452 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60717e+06 ave 2.60717e+06 max 2.60717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607170 Ave neighs/atom = 651.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.99057378116, Press = 1.9057947854133 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11367.931 -11367.931 -11528.842 -11528.842 311.29356 311.29356 66330.155 66330.155 1229.7083 1229.7083 28000 -11370.378 -11370.378 -11530.996 -11530.996 310.72652 310.72652 66476.5 66476.5 -512.66541 -512.66541 Loop time of 145.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.520 hours/ns, 6.855 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.17 | 145.17 | 145.17 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25299 | 0.25299 | 0.25299 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42431 | 0.42431 | 0.42431 | 0.0 | 0.29 Other | | 0.02513 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61707e+06 ave 2.61707e+06 max 2.61707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2617074 Ave neighs/atom = 654.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.013347908027, Press = -0.611956612977043 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11370.378 -11370.378 -11530.996 -11530.996 310.72652 310.72652 66476.5 66476.5 -512.66541 -512.66541 29000 -11365.28 -11365.28 -11525.334 -11525.334 309.63631 309.63631 66465.066 66465.066 -140.93337 -140.93337 Loop time of 144.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.064 hours/ns, 6.933 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.45 | 143.45 | 143.45 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21569 | 0.21569 | 0.21569 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.52204 | 0.52204 | 0.52204 | 0.0 | 0.36 Other | | 0.0446 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61108e+06 ave 2.61108e+06 max 2.61108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611080 Ave neighs/atom = 652.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.939905657968, Press = 1.93506026568136 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11365.28 -11365.28 -11525.334 -11525.334 309.63631 309.63631 66465.066 66465.066 -140.93337 -140.93337 30000 -11370.607 -11370.607 -11529.595 -11529.595 307.57256 307.57256 66387.501 66387.501 517.99281 517.99281 Loop time of 140.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.915 hours/ns, 7.138 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.26 | 139.26 | 139.26 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25207 | 0.25207 | 0.25207 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54054 | 0.54054 | 0.54054 | 0.0 | 0.39 Other | | 0.04456 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61108e+06 ave 2.61108e+06 max 2.61108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611076 Ave neighs/atom = 652.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919801355807, Press = 0.706627793567033 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11370.607 -11370.607 -11529.595 -11529.595 307.57256 307.57256 66387.501 66387.501 517.99281 517.99281 31000 -11362.291 -11362.291 -11526.468 -11526.468 317.61154 317.61154 66476.337 66476.337 -253.28523 -253.28523 Loop time of 142.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.607 ns/day, 39.519 hours/ns, 7.029 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.51 | 141.51 | 141.51 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2898 | 0.2898 | 0.2898 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42141 | 0.42141 | 0.42141 | 0.0 | 0.30 Other | | 0.04443 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6148e+06 ave 2.6148e+06 max 2.6148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2614800 Ave neighs/atom = 653.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913439882149, Press = 0.598236264261951 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11362.291 -11362.291 -11526.468 -11526.468 317.61154 317.61154 66476.337 66476.337 -253.28523 -253.28523 32000 -11367.532 -11367.532 -11531.071 -11531.071 316.37821 316.37821 66436.645 66436.645 -24.193191 -24.193191 Loop time of 143.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.603 ns/day, 39.794 hours/ns, 6.980 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.64 | 142.64 | 142.64 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22597 | 0.22597 | 0.22597 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35093 | 0.35093 | 0.35093 | 0.0 | 0.24 Other | | 0.04437 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61132e+06 ave 2.61132e+06 max 2.61132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611322 Ave neighs/atom = 652.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923126753029, Press = 0.869456036508725 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11367.532 -11367.532 -11531.071 -11531.071 316.37821 316.37821 66436.645 66436.645 -24.193191 -24.193191 33000 -11364.496 -11364.496 -11526.576 -11526.576 313.55449 313.55449 66451.036 66451.036 -8.1212943 -8.1212943 Loop time of 138.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.338 hours/ns, 7.246 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.27 | 137.27 | 137.27 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25609 | 0.25609 | 0.25609 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4021 | 0.4021 | 0.4021 | 0.0 | 0.29 Other | | 0.08465 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61298e+06 ave 2.61298e+06 max 2.61298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612980 Ave neighs/atom = 653.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.976971128167, Press = 0.662854464197803 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11364.496 -11364.496 -11526.576 -11526.576 313.55449 313.55449 66451.036 66451.036 -8.1212943 -8.1212943 34000 -11367.06 -11367.06 -11529.65 -11529.65 314.5421 314.5421 66430.736 66430.736 97.26141 97.26141 Loop time of 132.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.784 hours/ns, 7.552 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.86 | 131.86 | 131.86 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20176 | 0.20176 | 0.20176 | 0.0 | 0.15 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.29271 | 0.29271 | 0.29271 | 0.0 | 0.22 Other | | 0.06464 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61209e+06 ave 2.61209e+06 max 2.61209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612090 Ave neighs/atom = 653.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927028425557, Press = 0.755136841349734 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11367.06 -11367.06 -11529.65 -11529.65 314.5421 314.5421 66430.736 66430.736 97.26141 97.26141 35000 -11366.864 -11366.864 -11527.381 -11527.381 310.53083 310.53083 66461.275 66461.275 -190.89665 -190.89665 Loop time of 129.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.066 hours/ns, 7.702 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.23 | 129.23 | 129.23 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19592 | 0.19592 | 0.19592 | 0.0 | 0.15 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39174 | 0.39174 | 0.39174 | 0.0 | 0.30 Other | | 0.02457 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6126e+06 ave 2.6126e+06 max 2.6126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612600 Ave neighs/atom = 653.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945869811465, Press = 0.361518416208579 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11366.864 -11366.864 -11527.381 -11527.381 310.53083 310.53083 66461.275 66461.275 -190.89665 -190.89665 36000 -11365.489 -11365.489 -11526.786 -11526.786 312.04083 312.04083 66444.425 66444.425 31.750605 31.750605 Loop time of 128.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.671 ns/day, 35.742 hours/ns, 7.772 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.09 | 128.09 | 128.09 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38301 | 0.38301 | 0.38301 | 0.0 | 0.30 Other | | 0.04466 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61128e+06 ave 2.61128e+06 max 2.61128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611284 Ave neighs/atom = 652.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896732461006, Press = 1.27738124584327 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11365.489 -11365.489 -11526.786 -11526.786 312.04083 312.04083 66444.425 66444.425 31.750605 31.750605 37000 -11369.54 -11369.54 -11529.145 -11529.145 308.76528 308.76528 66356.859 66356.859 877.38554 877.38554 Loop time of 132.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.840 hours/ns, 7.540 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.01 | 132.01 | 132.01 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18589 | 0.18589 | 0.18589 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35913 | 0.35913 | 0.35913 | 0.0 | 0.27 Other | | 0.06505 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6125e+06 ave 2.6125e+06 max 2.6125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612504 Ave neighs/atom = 653.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876601568789, Press = -0.104083384869813 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11369.54 -11369.54 -11529.145 -11529.145 308.76528 308.76528 66356.859 66356.859 877.38554 877.38554 38000 -11359.826 -11359.826 -11522.569 -11522.569 314.83765 314.83765 66584.77 66584.77 -1315.1442 -1315.1442 Loop time of 134.827 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.452 hours/ns, 7.417 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.21 | 134.21 | 134.21 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14607 | 0.14607 | 0.14607 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40455 | 0.40455 | 0.40455 | 0.0 | 0.30 Other | | 0.06461 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2ullNghs: 2.61296e+06 ave 2.61296e+06 max 2.61296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612956 Ave neighs/atom = 653.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.400899112939, Press = -1.04236271898096 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11347.482 -11347.482 -11519.897 -11519.897 333.54864 333.54864 66562.219 66562.219 -792.96559 -792.96559 39000 -11341.175 -11341.175 -11513.981 -11513.981 334.30597 334.30597 66453.001 66453.001 664.22056 664.22056 Loop time of 131.659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.572 hours/ns, 7.595 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.07 | 131.07 | 131.07 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23595 | 0.23595 | 0.23595 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30193 | 0.30193 | 0.30193 | 0.0 | 0.23 Other | | 0.04655 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60726e+06 ave 2.60726e+06 max 2.60726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607264 Ave neighs/atom = 651.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406896963503, Press = 1.25098618907486 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11341.175 -11341.175 -11513.981 -11513.981 334.30597 334.30597 66453.001 66453.001 664.22056 664.22056 40000 -11346.813 -11346.813 -11520.467 -11520.467 335.94383 335.94383 66549.609 66549.609 -637.5674 -637.5674 Loop time of 127.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.451 hours/ns, 7.836 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.78 | 126.78 | 126.78 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2866 | 0.2866 | 0.2866 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47829 | 0.47829 | 0.47829 | 0.0 | 0.37 Other | | 0.07457 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61201e+06 ave 2.61201e+06 max 2.61201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612008 Ave neighs/atom = 653.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.346933001378, Press = -0.45412911965326 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11346.813 -11346.813 -11520.467 -11520.467 335.94383 335.94383 66549.609 66549.609 -637.5674 -637.5674 41000 -11347.61092 41000 -11429.648 -11429.648 -11561.876 -11561.876 255.80392 255.80392 66272.152 66272.152 -9.370191 -9.370191 Loop time of 114.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.874 hours/ns, 8.715 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.23 | 114.23 | 114.23 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12558 | 0.12558 | 0.12558 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32284 | 0.32284 | 0.32284 | 0.0 | 0.28 Other | | 0.06426 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61817e+06 ave 2.61817e+06 max 2.61817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2618174 Ave neighs/atom = 654.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.065885864253, Press = -1.46324823033421 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11429.648 -11429.648 -11561.876 -11561.876 255.80392 255.80392 66272.152 66272.152 -9.370191 -9.370191 42000 -11430.001 -11430.001 -11560.176 -11560.176 251.83197 251.83197 66215.17 66215.17 655.51383 655.51383 Loop time of 108.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.023 hours/ns, 9.252 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.49 | 107.49 | 107.49 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14556 | 0.14556 | 0.14556 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40286 | 0.40286 | 0.40286 | 0.0 | 0.37 Other | | 0.04425 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62239e+06 ave 2.62239e+06 max 2.62239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622388 Ave neighs/atom = 655.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070992147304, Press = -0.771207856960322 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11430.001 -11430.001 -11560.176 -11560.176 251.83197 251.83197 66215.17 66215.17 655.51383 655.51383 43000 -11435.659 -11435.659 -11562.193 -11562.193 244.78864 244.78864 66220.068 66220.068 451.78642 451.78642 Loop time of 114.992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.942 hours/ns, 8.696 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.42 | 114.42 | 114.42 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18395 | 0.18395 | 0.18395 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3617 | 0.3617 | 0.3617 | 0.0 | 0.31 Other | | 0.02433 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62537e+06 ave 2.62537e+06 max 2.62537e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2625372 Ave neighs/atom = 656.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.019651164328, Press = -0.221210569240422 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11435.659 -11435.659 -11562.193 -11562.193 244.78864 244.78864 66220.068 66220.068 451.78642 451.78642 44000 -11429.326 -11429.326 -11559.176 -11559.176 251.20237 251.20237 66276.725 66276.725 19.394163 19.394163 Loop time of 113.994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.665 hours/ns, 8.772 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.47 | 113.47 | 113.47 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14584 | 0.14584 | 0.14584 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31366 | 0.31366 | 0.31366 | 0.0 | 0.28 Other | | 0.06437 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62463e+06 ave 2.62463e+06 max 2.62463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2624632 Ave neighs/atom = 656.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.007196686833, Press = -0.296831357895122 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11429.326 -11429.326 -11559.176 -11559.176 251.20237 251.20237 66276.725 66276.725 19.394163 19.394163 45000 -11432.07 -11432.07 -11561.989 -11561.989 251.33613 251.33613 66274.623 66274.623 -71.926354 -71.926354 Loop time of 106.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.657 hours/ns, 9.366 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.21 | 106.21 | 106.21 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1751 | 0.1751 | 0.1751 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34174 | 0.34174 | 0.34174 | 0.0 | 0.32 Other | | 0.04422 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6221e+06 ave 2.6221e+06 max 2.6221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622098 Ave neighs/atom = 655.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.01103936764, Press = -0.419438445248253 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11432.07 -11432.07 -11561.989 -11561.989 251.33613 251.33613 66274.623 66274.623 -71.926354 -71.926354 46000 -11427.792 -11427.792 -11559.352 -11559.352 254.51225 254.51225 66281.493 66281.493 -11.622754 -11.622754 Loop time of 112.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.200 hours/ns, 8.903 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.54 | 111.54 | 111.54 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27743 | 0.27743 | 0.27743 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41988 | 0.41988 | 0.41988 | 0.0 | 0.37 Other | | 0.08433 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62201e+06 ave 2.62201e+06 max 2.62201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622014 Ave neighs/atom = 655.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.013642646157, Press = -0.473034133097548 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11427.792 -11427.792 -11559.352 -11559.352 254.51225 254.51225 66281.493 66281.493 -11.622754 -11.622754 47000 -11429.59 -11429.59 -11558.424 -11558.424 249.23784 249.23784 66276.437 66276.437 49.608445 49.608445 Loop time of 105.606 on 1 procs for 1000 steps with 4000 atoms Performance: 0.818 ns/day, 29.335 hours/ns, 9.469 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.95 | 104.95 | 104.95 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2655 | 0.2655 | 0.2655 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36484 | 0.36484 | 0.36484 | 0.0 | 0.35 Other | | 0.02429 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62114e+06 ave 2.62114e+06 max 2.62114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621144 Ave neighs/atom = 655.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996176595961, Press = -0.486723765115783 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11429.59 -11429.59 -11558.424 -11558.424 249.23784 249.23784 66276.437 66276.437 49.608445 49.608445 48000 -11426.045 -11426.045 -11559.971 -11559.971 259.08766 259.08766 66296.231 66296.231 -166.69655 -166.69655 Loop time of 106.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.467 hours/ns, 9.427 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.5 | 105.5 | 105.5 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17598 | 0.17598 | 0.17598 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36312 | 0.36312 | 0.36312 | 0.0 | 0.34 Other | | 0.04425 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62202e+06 ave 2.62202e+06 max 2.62202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622022 Ave neighs/atom = 655.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.989804035871, Press = -0.632822318128599 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11426.045 -11426.045 -11559.971 -11559.971 259.08766 259.08766 66296.231 66296.231 -166.69655 -166.69655 49000 -11431.021 -11431.021 -11558.465 -11558.465 246.5489 246.5489 66252.629 66252.629 267.15588 267.15588 Loop time of 104.703 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.084 hours/ns, 9.551 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.17 | 104.17 | 104.17 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16545 | 0.16545 | 0.16545 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32242 | 0.32242 | 0.32242 | 0.0 | 0.31 Other | | 0.04421 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62166e+06 ave 2.62166e+06 max 2.62166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621664 Ave neighs/atom = 655.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.988586025566, Press = -0.687527470370518 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11431.021 -11431.021 -11558.465 -11558.465 246.5489 246.5489 66252.629 66252.629 267.15588 267.15588 50000 -11433.717 -11433.717 -11563.1 -11563.1 250.30028 250.30028 66211.911 66211.911 582.59276 582.59276 Loop time of 109.433 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.398 hours/ns, 9.138 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.84 | 108.84 | 108.84 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1654 | 0.1654 | 0.1654 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40296 | 0.40296 | 0.40296 | 0.0 | 0.37 Other | | 0.02432 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62253e+06 ave 2.62253e+06 max 2.62253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2622532 Ave neighs/atom = 655.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998088213325, Press = -0.569957135201778 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11433.717 -11433.717 -11563.1 -11563.1 250.30028 250.30028 66211.911 66211.911 582.59276 582.59276 51000 -11428.348 -11428.348 -11562.197 -11562.197 258.93909 258.93909 66207.296 66207.296 737.04915 737.04915 Loop time of 127.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.436 hours/ns, 7.839 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.94 | 126.94 | 126.94 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16531 | 0.16531 | 0.16531 | 0.0 | 0.13 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.44118 | 0.44118 | 0.44118 | 0.0 | 0.35 Other | | 0.02398 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.62546e+06 ave 2.62546e+06 max 2.62546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2625456 Ave neighs/atom = 656.364 Neighbor list builds = 0 Dangerous builds = 0 66274.1777768322 LAMMPS calculation completed