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 = 3.56184 3.56184 3.56184 Created orthogonal box = (0 0 0) to (35.6184 35.6184 35.6184) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000455856 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 45187.8714023765 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15597.629 -15597.629 -15759.499 -15759.499 313.15 313.15 45187.871 45187.871 3826.1776 3826.1776 1000 -15424.541 -15424.541 -15594.258 -15594.258 328.32798 328.32798 45526.113 45526.113 1685.5753 1685.5753 Loop time of 35.2515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.451 ns/day, 9.792 hours/ns, 28.368 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.448 | 34.448 | 34.448 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25788 | 0.25788 | 0.25788 | 0.0 | 0.73 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.5024 | 0.5024 | 0.5024 | 0.0 | 1.43 Other | | 0.04346 | | | 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15424.541 -15424.541 -15594.258 -15594.258 328.32798 328.32798 45526.113 45526.113 1685.5753 1685.5753 2000 -15436.831 -15436.831 -15591.665 -15591.665 299.53621 299.53621 45554.115 45554.115 324.03775 324.03775 Loop time of 35.4404 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.845 hours/ns, 28.216 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.813 | 34.813 | 34.813 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13812 | 0.13812 | 0.13812 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46637 | 0.46637 | 0.46637 | 0.0 | 1.32 Other | | 0.02308 | | | 0.07 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: 891398 ave 891398 max 891398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891398 Ave neighs/atom = 222.85 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15436.831 -15436.831 -15591.665 -15591.665 299.53621 299.53621 45554.115 45554.115 324.03775 324.03775 3000 -15432.043 -15432.043 -15592.944 -15592.944 311.2751 311.2751 45578.22 45578.22 -445.66614 -445.66614 Loop time of 34.5498 on 1 procs for 1000 steps with 4000 atoms Performance: 2.501 ns/day, 9.597 hours/ns, 28.944 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 | 33.879 | 33.879 | 33.879 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1874 | 0.1874 | 0.1874 | 0.0 | 0.54 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3869 | 0.3869 | 0.3869 | 0.0 | 1.12 Other | | 0.09666 | | | 0.28 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: 890396 ave 890396 max 890396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890396 Ave neighs/atom = 222.599 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15432.043 -15432.043 -15592.944 -15592.944 311.2751 311.2751 45578.22 45578.22 -445.66614 -445.66614 4000 -15433.067 -15433.067 -15592.291 -15592.291 308.02946 308.02946 45589.199 45589.199 -824.52168 -824.52168 Loop time of 35.6031 on 1 procs for 1000 steps with 4000 atoms Performance: 2.427 ns/day, 9.890 hours/ns, 28.087 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.793 | 34.793 | 34.793 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23844 | 0.23844 | 0.23844 | 0.0 | 0.67 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.48801 | 0.48801 | 0.48801 | 0.0 | 1.37 Other | | 0.08367 | | | 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: 890704 ave 890704 max 890704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890704 Ave neighs/atom = 222.676 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15433.067 -15433.067 -15592.291 -15592.291 308.02946 308.02946 45589.199 45589.199 -824.52168 -824.52168 5000 -15433.289 -15433.289 -15593.425 -15593.425 309.79311 309.79311 45598.296 45598.296 -1144.7549 -1144.7549 Loop time of 35.1072 on 1 procs for 1000 steps with 4000 atoms Performance: 2.476 ns/day, 9.692 hours/ns, 28.659 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.206 | 34.206 | 34.206 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17763 | 0.17763 | 0.17763 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46569 | 0.46569 | 0.46569 | 0.0 | 1.33 Other | | 0.04286 | | | 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: 891412 ave 891412 max 891412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891412 Ave neighs/atom = 222.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.062657968247, Press = 295.558191193893 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15454.375 -15454.375 -15604.612 -15604.612 290.6435 290.6435 45579.036 45579.036 -1340.9258 -1340.9258 6000 -15452.768 -15452.768 -15605.636 -15605.636 295.73365 295.73365 45601.831 45601.831 -2255.5392 -2255.5392 Loop time of 36.6316 on 1 procs for 1000 steps with 4000 atoms Performance: 2.359 ns/day, 10.175 hours/ns, 27.299 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.872 | 35.872 | 35.872 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52293 | 0.52293 | 0.52293 | 0.0 | 1.43 Other | | 0.1188 | | | 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: 891434 ave 891434 max 891434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891434 Ave neighs/atom = 222.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.503115777992, Press = -5.89475912569502 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15452.768 -15452.768 -15605.636 -15605.636 295.73365 295.73365 45601.831 45601.831 -2255.5392 -2255.5392 7000 -15455.504 -15455.504 -15607.414 -15607.414 293.88027 293.88027 45577.138 45577.138 -1427.6639 -1427.6639 Loop time of 34.6821 on 1 procs for 1000 steps with 4000 atoms Performance: 2.491 ns/day, 9.634 hours/ns, 28.833 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.039 | 34.039 | 34.039 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094015 | 0.094015 | 0.094015 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4662 | 0.4662 | 0.4662 | 0.0 | 1.34 Other | | 0.08301 | | | 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: 891374 ave 891374 max 891374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891374 Ave neighs/atom = 222.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.136896116809, Press = -15.7558746220592 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15455.504 -15455.504 -15607.414 -15607.414 293.88027 293.88027 45577.138 45577.138 -1427.6639 -1427.6639 8000 -15452.099 -15452.099 -15603.633 -15603.633 293.15133 293.15133 45546.548 45546.548 -43.435467 -43.435467 Loop time of 34.746 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.652 hours/ns, 28.780 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.054 | 34.054 | 34.054 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1322 | 0.1322 | 0.1322 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49607 | 0.49607 | 0.49607 | 0.0 | 1.43 Other | | 0.06329 | | | 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: 891936 ave 891936 max 891936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891936 Ave neighs/atom = 222.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772881215785, Press = -0.488214771966487 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15452.099 -15452.099 -15603.633 -15603.633 293.15133 293.15133 45546.548 45546.548 -43.435467 -43.435467 9000 -15458.11 -15458.11 -15608.127 -15608.127 290.21648 290.21648 45534.168 45534.168 97.79771 97.79771 Loop time of 34.8735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.478 ns/day, 9.687 hours/ns, 28.675 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.406 | 34.406 | 34.406 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32752 | 0.32752 | 0.32752 | 0.0 | 0.94 Other | | 0.02293 | | | 0.07 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: 891690 ave 891690 max 891690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891690 Ave neighs/atom = 222.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.459358619479, Press = 3.33072330595537 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15458.11 -15458.11 -15608.127 -15608.127 290.21648 290.21648 45534.168 45534.168 97.79771 97.79771 10000 -15454.102 -15454.102 -15604.578 -15604.578 291.10634 291.10634 45529.421 45529.421 546.70287 546.70287 Loop time of 35.4455 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.846 hours/ns, 28.212 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.706 | 34.706 | 34.706 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13668 | 0.13668 | 0.13668 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53948 | 0.53948 | 0.53948 | 0.0 | 1.52 Other | | 0.06292 | | | 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: 891882 ave 891882 max 891882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891882 Ave neighs/atom = 222.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.531885646946, Press = 2.65415147504352 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15454.102 -15454.102 -15604.578 -15604.578 291.10634 291.10634 45529.421 45529.421 546.70287 546.70287 11000 -15452.695 -15452.695 -15604.257 -15604.257 293.20749 293.20749 45522.599 45522.599 857.84743 857.84743 Loop time of 35.5104 on 1 procs for 1000 steps with 4000 atoms Performance: 2.433 ns/day, 9.864 hours/ns, 28.161 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.748 | 34.748 | 34.748 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12702 | 0.12702 | 0.12702 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.61211 | 0.61211 | 0.61211 | 0.0 | 1.72 Other | | 0.023 | | | 0.06 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: 891950 ave 891950 max 891950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891950 Ave neighs/atom = 222.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.30258810921, Press = 5.0107807059347 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15452.695 -15452.695 -15604.257 -15604.257 293.20749 293.20749 45522.599 45522.599 857.84743 857.84743 12000 -15455.045 -15455.045 -15607.234 -15607.234 294.42082 294.42082 45507.498 45507.498 1320.6726 1320.6726 Loop time of 31.8712 on 1 procs for 1000 steps with 4000 atoms Performance: 2.711 ns/day, 8.853 hours/ns, 31.376 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.279 | 31.279 | 31.279 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098432 | 0.098432 | 0.098432 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45062 | 0.45062 | 0.45062 | 0.0 | 1.41 Other | | 0.04326 | | | 0.14 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: 891746 ave 891746 max 891746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891746 Ave neighs/atom = 222.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.35039504699, Press = 7.77218742959251 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15455.045 -15455.045 -15607.234 -15607.234 294.42082 294.42082 45507.498 45507.498 1320.6726 1320.6726 13000 -15451.247 -15451.247 -15604.647 -15604.647 296.76219 296.76219 45523.789 45523.789 772.31124 772.31124 Loop time of 32.0573 on 1 procs for 1000 steps with 4000 atoms Performance: 2.695 ns/day, 8.905 hours/ns, 31.194 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.463 | 31.463 | 31.463 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11613 | 0.11613 | 0.11613 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41525 | 0.41525 | 0.41525 | 0.0 | 1.30 Other | | 0.06241 | | | 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: 892236 ave 892236 max 892236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892236 Ave neighs/atom = 223.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.510191123802, Press = 9.27061791949288 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15451.247 -15451.247 -15604.647 -15604.647 296.76219 296.76219 45523.789 45523.789 772.31124 772.31124 14000 -15458.404 -15458.404 -15607.552 -15607.552 288.53711 288.53711 45545.687 45545.687 -318.1588 -318.1588 Loop time of 32.6083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.650 ns/day, 9.058 hours/ns, 30.667 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 | 32.024 | 32.024 | 32.024 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40965 | 0.40965 | 0.40965 | 0.0 | 1.26 Other | | 0.06304 | | | 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: 891880 ave 891880 max 891880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891880 Ave neighs/atom = 222.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.42002817454, Press = 8.38087119325472 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15458.404 -15458.404 -15607.552 -15607.552 288.53711 288.53711 45545.687 45545.687 -318.1588 -318.1588 15000 -15451.102 -15451.102 -15605.819 -15605.819 299.30935 299.30935 45576.476 45576.476 -1195.5445 -1195.5445 Loop time of 31.8156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.716 ns/day, 8.838 hours/ns, 31.431 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.188 | 31.188 | 31.188 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.37 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.4476 | 0.4476 | 0.4476 | 0.0 | 1.41 Other | | 0.06283 | | | 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: 891858 ave 891858 max 891858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891858 Ave neighs/atom = 222.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.35041483866, Press = 5.27746622892202 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15451.102 -15451.102 -15605.819 -15605.819 299.30935 299.30935 45576.476 45576.476 -1195.5445 -1195.5445 16000 -15458.601 -15458.601 -15608.476 -15608.476 289.94429 289.94429 45580.148 45580.148 -1656.6013 -1656.6013 Loop time of 31.5102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.742 ns/day, 8.753 hours/ns, 31.736 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.901 | 30.901 | 30.901 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1073 | 0.1073 | 0.1073 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43929 | 0.43929 | 0.43929 | 0.0 | 1.39 Other | | 0.06309 | | | 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: 891762 ave 891762 max 891762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891762 Ave neighs/atom = 222.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.28215994033, Press = 2.66210668650717 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15458.601 -15458.601 -15608.476 -15608.476 289.94429 289.94429 45580.148 45580.148 -1656.6013 -1656.6013 17000 -15453.744 -15453.744 -15604.658 -15604.658 291.95355 291.95355 45579.974 45579.974 -1366.731 -1366.731 Loop time of 31.149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.774 ns/day, 8.653 hours/ns, 32.104 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.591 | 30.591 | 30.591 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13731 | 0.13731 | 0.13731 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39577 | 0.39577 | 0.39577 | 0.0 | 1.27 Other | | 0.02467 | | | 0.08 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: 891570 ave 891570 max 891570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891570 Ave neighs/atom = 222.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.271124790988, Press = 0.331503329326099 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15453.744 -15453.744 -15604.658 -15604.658 291.95355 291.95355 45579.974 45579.974 -1366.731 -1366.731 18000 -15453.612 -15453.612 -15602.839 -15602.839 288.69043 288.69043 45562.899 45562.899 -654.50586 -654.50586 Loop time of 31.5949 on 1 procs for 1000 steps with 4000 atoms Performance: 2.735 ns/day, 8.776 hours/ns, 31.651 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.091 | 31.091 | 31.091 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32252 | 0.32252 | 0.32252 | 0.0 | 1.02 Other | | 0.06299 | | | 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: 891530 ave 891530 max 891530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891530 Ave neighs/atom = 222.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.32090873457, Press = -0.887051002975629 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15453.612 -15453.612 -15602.839 -15602.839 288.69043 288.69043 45562.899 45562.899 -654.50586 -654.50586 19000 -15452.024 -15452.024 -15606.251 -15606.251 298.36085 298.36085 45544.288 45544.288 -6.3464451 -6.3464451 Loop time of 31.456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.738 hours/ns, 31.790 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.836 | 30.836 | 30.836 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13748 | 0.13748 | 0.13748 | 0.0 | 0.44 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.41953 | 0.41953 | 0.41953 | 0.0 | 1.33 Other | | 0.0628 | | | 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: 891598 ave 891598 max 891598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891598 Ave neighs/atom = 222.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.467323105783, Press = -1.3672034310835 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15452.024 -15452.024 -15606.251 -15606.251 298.36085 298.36085 45544.288 45544.288 -6.3464451 -6.3464451 20000 -15451.798 -15451.798 -15602.258 -15602.258 291.0742 291.0742 45512.623 45512.623 1363.5646 1363.5646 Loop time of 33.2327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.600 ns/day, 9.231 hours/ns, 30.091 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.364 | 32.364 | 32.364 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33839 | 0.33839 | 0.33839 | 0.0 | 1.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50709 | 0.50709 | 0.50709 | 0.0 | 1.53 Other | | 0.0235 | | | 0.07 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: 891932 ave 891932 max 891932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891932 Ave neighs/atom = 222.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.53188591118, Press = -1.29505079701092 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15451.798 -15451.798 -15602.258 -15602.258 291.0742 291.0742 45512.623 45512.623 1363.5646 1363.5646 21000 -15456.734 -15456.734 -15606.571 -15606.571 289.86927 289.86927 45484.832 45484.832 2090.3015 2090.3015 Loop time of 34.6056 on 1 procs for 1000 steps with 4000 atoms Performance: 2.497 ns/day, 9.613 hours/ns, 28.897 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.965 | 33.965 | 33.965 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12017 | 0.12017 | 0.12017 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43694 | 0.43694 | 0.43694 | 0.0 | 1.26 Other | | 0.08358 | | | 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: 891750 ave 891750 max 891750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891750 Ave neighs/atom = 222.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.616522006747, Press = 0.269881666549522 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15456.734 -15456.734 -15606.571 -15606.571 289.86927 289.86927 45484.832 45484.832 2090.3015 2090.3015 22000 -15454.577 -15454.577 -15607.367 -15607.367 295.58172 295.58172 45501.736 45501.736 1444.3474 1444.3474 Loop time of 32.2041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.946 hours/ns, 31.052 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 | 31.655 | 31.655 | 31.655 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13619 | 0.13619 | 0.13619 | 0.0 | 0.42 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.36948 | 0.36948 | 0.36948 | 0.0 | 1.15 Other | | 0.04324 | | | 0.13 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: 892106 ave 892106 max 892106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892106 Ave neighs/atom = 223.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.638590468042, Press = 1.83760437434026 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15454.577 -15454.577 -15607.367 -15607.367 295.58172 295.58172 45501.736 45501.736 1444.3474 1444.3474 23000 -15456.128 -15456.128 -15607.686 -15607.686 293.20088 293.20088 45519.689 45519.689 717.18745 717.18745 Loop time of 32.5655 on 1 procs for 1000 steps with 4000 atoms Performance: 2.653 ns/day, 9.046 hours/ns, 30.707 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.99 | 31.99 | 31.99 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18094 | 0.18094 | 0.18094 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3714 | 0.3714 | 0.3714 | 0.0 | 1.14 Other | | 0.02345 | | | 0.07 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: 892238 ave 892238 max 892238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892238 Ave neighs/atom = 223.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.539512893711, Press = 2.3227978242692 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15456.128 -15456.128 -15607.686 -15607.686 293.20088 293.20088 45519.689 45519.689 717.18745 717.18745 24000 -15453.435 -15453.435 -15602.525 -15602.525 288.42563 288.42563 45534.923 45534.923 419.85175 419.85175 Loop time of 32.2879 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.969 hours/ns, 30.971 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.76 | 31.76 | 31.76 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19294 | 0.19294 | 0.19294 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31132 | 0.31132 | 0.31132 | 0.0 | 0.96 Other | | 0.02344 | | | 0.07 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: 892160 ave 892160 max 892160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892160 Ave neighs/atom = 223.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.521161409354, Press = 2.10754414982215 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15453.435 -15453.435 -15602.525 -15602.525 288.42563 288.42563 45534.923 45534.923 419.85175 419.85175 25000 -15450.526 -15450.526 -15604.298 -15604.298 297.48212 297.48212 45546.995 45546.995 -87.693688 -87.693688 Loop time of 33.4251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.285 hours/ns, 29.918 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 | 32.732 | 32.732 | 32.732 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097666 | 0.097666 | 0.097666 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53178 | 0.53178 | 0.53178 | 0.0 | 1.59 Other | | 0.06321 | | | 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: 891660 ave 891660 max 891660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891660 Ave neighs/atom = 222.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.499393324977, Press = 2.32176866879345 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15450.526 -15450.526 -15604.298 -15604.298 297.48212 297.48212 45546.995 45546.995 -87.693688 -87.693688 26000 -15455.531 -15455.531 -15606.37 -15606.37 291.80766 291.80766 45574.385 45574.385 -1310.1978 -1310.1978 Loop time of 33.2975 on 1 procs for 1000 steps with 4000 atoms Performance: 2.595 ns/day, 9.249 hours/ns, 30.032 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 | 32.654 | 32.654 | 32.654 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11913 | 0.11913 | 0.11913 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.44124 | 0.44124 | 0.44124 | 0.0 | 1.33 Other | | 0.0834 | | | 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: 891574 ave 891574 max 891574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891574 Ave neighs/atom = 222.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.58865611094, Press = 3.4534904440597 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15455.531 -15455.531 -15606.37 -15606.37 291.80766 291.80766 45574.385 45574.385 -1310.1978 -1310.1978 27000 -15451.651 -15451.651 -15604.101 -15604.101 294.92416 294.92416 45612.803 45612.803 -2595.4004 -2595.4004 Loop time of 31.9504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.875 hours/ns, 31.299 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.415 | 31.415 | 31.415 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096579 | 0.096579 | 0.096579 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37661 | 0.37661 | 0.37661 | 0.0 | 1.18 Other | | 0.06249 | | | 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: 891534 ave 891534 max 891534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891534 Ave neighs/atom = 222.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.649881907984, Press = 2.11120141069998 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15451.651 -15451.651 -15604.101 -15604.101 294.92416 294.92416 45612.803 45612.803 -2595.4004 -2595.4004 28000 -15451.89 -15451.89 -15605.133 -15605.133 296.45876 296.45876 45586.502 45586.502 -1631.442 -1631.442 Loop time of 31.6265 on 1 procs for 1000 steps with 4000 atoms Performance: 2.732 ns/day, 8.785 hours/ns, 31.619 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.896 | 30.896 | 30.896 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23777 | 0.23777 | 0.23777 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46978 | 0.46978 | 0.46978 | 0.0 | 1.49 Other | | 0.02292 | | | 0.07 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: 891222 ave 891222 max 891222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891222 Ave neighs/atom = 222.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.622178391942, Press = 0.568170702711863 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15451.89 -15451.89 -15605.133 -15605.133 296.45876 296.45876 45586.502 45586.502 -1631.442 -1631.442 29000 -15453.5 -15453.5 -15604.223 -15604.223 291.58405 291.58405 45564.533 45564.533 -746.8685 -746.8685 Loop time of 31.9292 on 1 procs for 1000 steps with 4000 atoms Performance: 2.706 ns/day, 8.869 hours/ns, 31.319 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.339 | 31.339 | 31.339 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17641 | 0.17641 | 0.17641 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33142 | 0.33142 | 0.33142 | 0.0 | 1.04 Other | | 0.08267 | | | 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: 891578 ave 891578 max 891578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891578 Ave neighs/atom = 222.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.571682461776, Press = 0.0567443833928737 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15453.5 -15453.5 -15604.223 -15604.223 291.58405 291.58405 45564.533 45564.533 -746.8685 -746.8685 30000 -15454.516 -15454.516 -15607.013 -15607.013 295.0172 295.0172 45545.622 45545.622 -179.08551 -179.08551 Loop time of 31.7152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.724 ns/day, 8.810 hours/ns, 31.531 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.876 | 30.876 | 30.876 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23776 | 0.23776 | 0.23776 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55866 | 0.55866 | 0.55866 | 0.0 | 1.76 Other | | 0.0426 | | | 0.13 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: 891484 ave 891484 max 891484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891484 Ave neighs/atom = 222.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.529303728389, Press = 0.0567134183313746 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15454.516 -15454.516 -15607.013 -15607.013 295.0172 295.0172 45545.622 45545.622 -179.08551 -179.08551 31000 -15451.84 -15451.84 -15605.896 -15605.896 298.03176 298.03176 45526.2 45526.2 680.66743 680.66743 Loop time of 30.3902 on 1 procs for 1000 steps with 4000 atoms Performance: 2.843 ns/day, 8.442 hours/ns, 32.905 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.964 | 29.964 | 29.964 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077326 | 0.077326 | 0.077326 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30548 | 0.30548 | 0.30548 | 0.0 | 1.01 Other | | 0.04364 | | | 0.14 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: 891754 ave 891754 max 891754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891754 Ave neighs/atom = 222.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.513769147101, Press = -0.79561300761682 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15451.84 -15451.84 -15605.896 -15605.896 298.03176 298.03176 45526.2 45526.2 680.66743 680.66743 32000 -15454.557 -15454.557 -15602.291 -15602.291 285.8 285.8 45466.009 45466.009 3070.5084 3070.5084 Loop time of 29.9078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.889 ns/day, 8.308 hours/ns, 33.436 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.287 | 29.287 | 29.287 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19735 | 0.19735 | 0.19735 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38034 | 0.38034 | 0.38034 | 0.0 | 1.27 Other | | 0.04312 | | | 0.14 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: 891994 ave 891994 max 891994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891994 Ave neighs/atom = 222.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.520584789438, Press = -0.887862570067003 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15454.557 -15454.557 -15602.291 -15602.291 285.8 285.8 45466.009 45466.009 3070.5084 3070.5084 33000 -15453.485 -15453.485 -15603.248 -15603.248 289.7278 289.7278 45498.768 45498.768 1816.0061 1816.0061 Loop time of 28.6242 on 1 procs for 1000 steps with 4000 atoms Performance: 3.018 ns/day, 7.951 hours/ns, 34.936 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.096 | 28.096 | 28.096 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11621 | 0.11621 | 0.11621 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38924 | 0.38924 | 0.38924 | 0.0 | 1.36 Other | | 0.02275 | | | 0.08 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: 892408 ave 892408 max 892408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892408 Ave neighs/atom = 223.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.529238911579, Press = 1.02458523436426 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15453.485 -15453.485 -15603.248 -15603.248 289.7278 289.7278 45498.768 45498.768 1816.0061 1816.0061 34000 -15454.455 -15454.455 -15605.94 -15605.94 293.05754 293.05754 45514.093 45514.093 1017.6004 1017.6004 Loop time of 31.8574 on 1 procs for 1000 steps with 4000 atoms Performance: 2.712 ns/day, 8.849 hours/ns, 31.390 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.417 | 31.417 | 31.417 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097101 | 0.097101 | 0.097101 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31986 | 0.31986 | 0.31986 | 0.0 | 1.00 Other | | 0.02301 | | | 0.07 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: 892060 ave 892060 max 892060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892060 Ave neighs/atom = 223.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.574605481278, Press = 1.40495229295077 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15454.455 -15454.455 -15605.94 -15605.94 293.05754 293.05754 45514.093 45514.093 1017.6004 1017.6004 35000 -15455.211 -15455.211 -15603.431 -15603.431 286.74148 286.74148 45525.407 45525.407 712.7291 712.7291 Loop time of 31.5224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.741 ns/day, 8.756 hours/ns, 31.723 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.914 | 30.914 | 30.914 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097239 | 0.097239 | 0.097239 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46745 | 0.46745 | 0.46745 | 0.0 | 1.48 Other | | 0.0434 | | | 0.14 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: 892040 ave 892040 max 892040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892040 Ave neighs/atom = 223.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.622176308247, Press = 1.79052777812103 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15455.211 -15455.211 -15603.431 -15603.431 286.74148 286.74148 45525.407 45525.407 712.7291 712.7291 36000 -15445.814 -15445.814 -15600.561 -15600.561 299.36816 299.36816 45555.881 45555.881 -90.644743 -90.644743 Loop time of 29.7752 on 1 procs for 1000 steps with 4000 atoms Performance: 2.902 ns/day, 8.271 hours/ns, 33.585 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.226 | 29.226 | 29.226 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086837 | 0.086837 | 0.086837 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42743 | 0.42743 | 0.42743 | 0.0 | 1.44 Other | | 0.03516 | | | 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 0 0 0 0 FullNghs: 891682 ave 891682 max 891682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891682 Ave neighs/atom = 222.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.757906743934, Press = -0.234166763217865 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15433.585 -15433.585 -15594.942 -15594.942 312.1565 312.1565 45515.843 45515.843 1811.2859 1811.2859 37000 -15431.005 -15431.005 -15594.606 -15594.606 316.49653 316.49653 45557.628 45557.628 300.35346 300.35346 Loop time of 32.1145 on 1 procs for 1000 steps with 4000 atoms Performance: 2.690 ns/day, 8.921 hours/ns, 31.139 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.579 | 31.579 | 31.579 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13847 | 0.13847 | 0.13847 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37388 | 0.37388 | 0.37388 | 0.0 | 1.16 Other | | 0.02275 | | | 0.07 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: 891546 ave 891546 max 891546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891546 Ave neighs/atom = 222.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762321407546, Press = -0.660550145207369 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15431.005 -15431.005 -15594.606 -15594.606 316.49653 316.49653 45557.628 45557.628 300.35346 300.35346 38000 -15433.247 -15433.247 -15594.102 -15594.102 311.18449 311.18449 45578.283 45578.283 -389.32792 -389.32792 Loop time of 31.1531 on 1 procs for 1000 steps with 4000 atoms Performance: 2.773 ns/day, 8.654 hours/ns, 32.100 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.513 | 30.513 | 30.513 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18735 | 0.18735 | 0.18735 | 0.0 | 0.60 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.37023 | 0.37023 | 0.37023 | 0.0 | 1.19 Other | | 0.08255 | | | 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: 891080 ave 891080 max 891080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891080 Ave neighs/atom = 222.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.716176859221, Press = 0.0350651162300475 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15433.247 -15433.247 -15594.102 -15594.102 311.18449 311.18449 45578.283 45578.283 -389.32792 -389.32792 39000 -15436.444 -15436.444 -15595.09 -15595.09 306.90998 306.90998 45573.988 45573.988 -400.8111 -400.8111 Loop time of 32.0987 on 1 procs for 1000 steps with 4000 atoms Performance: 2.692 ns/day, 8.916 hours/ns, 31.154 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.635 | 31.635 | 31.635 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11772 | 0.11772 | 0.11772 | 0.0 | 0.37 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.3017 | 0.3017 | 0.3017 | 0.0 | 0.94 Other | | 0.04396 | | | 0.14 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: 891090 ave 891090 max 891090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891090 Ave neighs/atom = 222.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.707577230372, Press = 0.561315599168579 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15436.444 -15436.444 -15595.09 -15595.09 306.90998 306.90998 45573.988 45573.988 -400.8111 -400.8111 40000 -15431.418 -15431.418 -15593.565 -15593.565 313.68404 313.68404 45574.518 45574.518 -247.52288 -247.52288 Loop time of 31.184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.771 ns/day, 8.662 hours/ns, 32.068 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.554 | 30.554 | 30.554 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15832 | 0.15832 | 0.15832 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38831 | 0.38831 | 0.38831 | 0.0 | 1.25 Other | | 0.08323 | | | 0.27 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: 891038 ave 891038 max 891038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891038 Ave neighs/atom = 222.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.743516548524, Press = 0.603567758284951 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15431.418 -15431.418 -15593.565 -15593.565 313.68404 313.68404 45574.518 45574.518 -247.52288 -247.52288 41000 -15431.541 -15431.541 -15593.862 -15593.862 314.01982 314.01982 45581.183 45581.183 -542.57986 -542.57986 Loop time of 30.1977 on 1 procs for 1000 steps with 4000 atoms Performance: 2.861 ns/day, 8.388 hours/ns, 33.115 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.649 | 29.649 | 29.649 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13669 | 0.13669 | 0.13669 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36934 | 0.36934 | 0.36934 | 0.0 | 1.22 Other | | 0.04241 | | | 0.14 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: 891038 ave 891038 max 891038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891038 Ave neighs/atom = 222.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778674710496, Press = 0.84899366858334 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15431.541 -15431.541 -15593.862 -15593.862 314.01982 314.01982 45581.183 45581.183 -542.57986 -542.57986 42000 -15432.7 -15432.7 -15595.053 -15595.053 314.08382 314.08382 45572.545 45572.545 -390.11273 -390.11273 Loop time of 30.5383 on 1 procs for 1000 steps with 4000 atoms Performance: 2.829 ns/day, 8.483 hours/ns, 32.746 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.866 | 29.866 | 29.866 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47756 | 0.47756 | 0.47756 | 0.0 | 1.56 Other | | 0.04261 | | | 0.14 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: 890790 ave 890790 max 890790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890790 Ave neighs/atom = 222.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845951120612, Press = 1.44244279332607 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15432.7 -15432.7 -15595.053 -15595.053 314.08382 314.08382 45572.545 45572.545 -390.11273 -390.11273 43000 -15430.142 -15430.142 -15595.292 -15595.292 319.49384 319.49384 45536.367 45536.367 1129.0393 1129.0393 Loop time of 29.0103 on 1 procs for 1000 steps with 4000 atoms Performance: 2.978 ns/day, 8.058 hours/ns, 34.471 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 | 28.468 | 28.468 | 28.468 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096105 | 0.096105 | 0.096105 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38694 | 0.38694 | 0.38694 | 0.0 | 1.33 Other | | 0.05899 | | | 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: 890902 ave 890902 max 890902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890902 Ave neighs/atom = 222.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842896716134, Press = 1.98542435744425 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15430.142 -15430.142 -15595.292 -15595.292 319.49384 319.49384 45536.367 45536.367 1129.0393 1129.0393 44000 -15434.248 -15434.248 -15596.731 -15596.731 314.33475 314.33475 45500.089 45500.089 2440.2583 2440.2583 Loop time of 30.7218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.812 ns/day, 8.534 hours/ns, 32.550 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.284 | 30.284 | 30.284 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11668 | 0.11668 | 0.11668 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26794 | 0.26794 | 0.26794 | 0.0 | 0.87 Other | | 0.05332 | | | 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: 891388 ave 891388 max 891388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891388 Ave neighs/atom = 222.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872937947806, Press = 1.15160807218311 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15434.248 -15434.248 -15596.731 -15596.731 314.33475 314.33475 45500.089 45500.089 2440.2583 2440.2583 45000 -15431.273 -15431.273 -15593.638 -15593.638 314.10452 314.10452 45530.616 45530.616 1455.0468 1455.0468 Loop time of 29.7515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.904 ns/day, 8.264 hours/ns, 33.612 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.154 | 29.154 | 29.154 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23721 | 0.23721 | 0.23721 | 0.0 | 0.80 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28894 | 0.28894 | 0.28894 | 0.0 | 0.97 Other | | 0.07174 | | | 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: 891700 ave 891700 max 891700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891700 Ave neighs/atom = 222.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932494462164, Press = -0.0184032031324566 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15431.273 -15431.273 -15593.638 -15593.638 314.10452 314.10452 45530.616 45530.616 1455.0468 1455.0468 46000 -15430.135 -15430.135 -15598.412 -15598.412 325.54391 325.54391 45563.299 45563.299 6.5659344 6.5659344 Loop time of 29.6918 on 1 procs for 1000 steps with 4000 atoms Performance: 2.910 ns/day, 8.248 hours/ns, 33.679 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.215 | 29..281 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11644 | 0.11644 | 0.11644 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33711 | 0.33711 | 0.33711 | 0.0 | 1.31 Other | | 0.04272 | | | 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: 892136 ave 892136 max 892136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892136 Ave neighs/atom = 223.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.962482933217, Press = 1.33293091993984 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15457.79 -15457.79 -15609.98 -15609.98 294.42103 294.42103 45511.621 45511.621 884.38467 884.38467 47000 -15453.214 -15453.214 -15601.998 -15601.998 287.83309 287.83309 45525.638 45525.638 781.86582 781.86582 Loop time of 29.4485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.934 ns/day, 8.180 hours/ns, 33.958 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 | 28.891 | 28.891 | 28.891 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20667 | 0.20667 | 0.20667 | 0.0 | 0.70 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.32871 | 0.32871 | 0.32871 | 0.0 | 1.12 Other | | 0.02242 | | | 0.08 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: 892342 ave 892342 max 892342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892342 Ave neighs/atom = 223.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944715923662, Press = 2.25520305734708 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15453.214 -15453.214 -15601.998 -15601.998 287.83309 287.83309 45525.638 45525.638 781.86582 781.86582 48000 -15454.814 -15454.814 -15607.054 -15607.054 294.51757 294.51757 45569.086 45569.086 -1133.0481 -1133.0481 Loop time of 26.3113 on 1 procs for 1000 steps with 4000 atoms Performance: 3.284 ns/day, 7.309 hours/ns, 38.006 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.854 | 25.854 | 25.854 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087439 | 0.087439 | 0.087439 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32751 | 0.32751 | 0.32751 | 0.0 | 1.24 Other | | 0.04252 | | | 0.16 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: 891590 ave 891590 max 891590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891590 Ave neighs/atom = 222.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897327055149, Press = 3.03721524509455 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15454.814 -15454.814 -15607.054 -15607.054 294.51757 294.51757 45569.086 45569.086 -1133.0481 -1133.0481 49000 -15456.248 -15456.248 -15606.887 -15606.887 291.42082 291.42082 45575.233 45575.233 -1385.6258 -1385.6258 Loop time of 26.2552 on 1 procs for 1000 steps with 4000 atoms Performance: 3.291 ns/day, 7.293 hours/ns, 38.088 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.69 | 25.69 | 25.69 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37592 | 0.37592 | 0.37592 | 0.0 | 1.43 Other | | 0.06277 | | | 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: 891602 ave 891602 max 891602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891602 Ave neighs/atom = 222.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902713541943, Press = 1.44802212201135 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15456.248 -15456.248 -15606.887 -15606.887 291.42082 291.42082 45575.233 45575.233 -1385.6258 -1385.6258 50000 -15445.722 -15445.722 -15601.924 -15601.924 302.18363 302.18363 45592.443 45592.443 -1568.0306 -1568.0306 Loop time of 26.4849 on 1 procs for 1000 steps with 4000 atoms Performance: 3.262 ns/day, 7.357 hours/ns, 37.757 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.9 | 25.9 | 25.9 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15588 | 0.15588 | 0.15588 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37667 | 0.37667 | 0.37667 | 0.0 | 1.42 Other | | 0.0522 | | | 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: 891686 ave 891686 max 891686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891686 Ave neighs/atom = 222.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941613209618, Press = 0.876968866745818 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15445.722 -15445.722 -15601.924 -15601.924 302.18363 302.18363 45592.443 45592.443 -1568.0306 -1568.0306 51000 -15457.077 -15457.077 -15608.521 -15608.521 292.97921 292.97921 45579.08 45579.08 -1575.6055 -1575.6055 Loop time of 28.3382 on 1 procs for 1000 steps with 4000 atoms Performance: 3.049 ns/day, 7.872 hours/ns, 35.288 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 | 27.712 | 27.712 | 27.712 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17583 | 0.17583 | 0.17583 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38747 | 0.38747 | 0.38747 | 0.0 | 1.37 Other | | 0.06235 | | | 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: 891284 ave 891284 max 891284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891284 Ave neighs/atom = 222.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958074054816, Press = 0.429588131510027 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15457.077 -15457.077 -15608.521 -15608.521 292.97921 292.97921 45579.08 45579.08 -1575.6055 -1575.6055 52000 -15451.21 -15451.21 -15605.25 -15605.25 298.00018 298.00018 45575.002 45575.002 -1170.8217 -1170.8217 Loop time of 27.1851 on 1 procs for 1000 steps with 4000 atoms Performance: 3.178 ns/day, 7.551 hours/ns, 36.785 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.651 | 26.651 | 26.651 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11653 | 0.11653 | 0.11653 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34501 | 0.34501 | 0.34501 | 0.0 | 1.27 Other | | 0.07257 | | | 0.27 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: 891500 ave 891500 max 891500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891500 Ave neighs/atom = 222.875 Neighbor list builds = 0 Dangerous builds = 0 45542.4040367355 LAMMPS calculation completed