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 = 4.08 4.08 4.08 Created orthogonal box = (0 0 0) to (40.8 40.8 40.8) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000454903 secs Initial system volume: 67917.3114642103 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15578.806 -15578.806 -15720 -15720 273.15 273.15 67917.311 67917.311 2220.5616 2220.5616 1000 -15420.378 -15420.378 -15562.446 -15562.446 274.84022 274.84022 68681.154 68681.154 -616.51863 -616.51863 Loop time of 11.8376 on 1 procs for 1000 steps with 4000 atoms Performance: 7.299 ns/day, 3.288 hours/ns, 84.477 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.484 | 11.484 | 11.484 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078908 | 0.078908 | 0.078908 | 0.0 | 0.67 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.25574 | 0.25574 | 0.25574 | 0.0 | 2.16 Other | | 0.01921 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15420.378 -15420.378 -15562.446 -15562.446 274.84022 274.84022 68681.154 68681.154 -616.51863 -616.51863 2000 -15442.783 -15442.783 -15575.725 -15575.725 257.18458 257.18458 68576.564 68576.564 285.98068 285.98068 Loop time of 13.4095 on 1 procs for 1000 steps with 4000 atoms Performance: 6.443 ns/day, 3.725 hours/ns, 74.574 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.074 | 13.074 | 13.074 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038786 | 0.038786 | 0.038786 | 0.0 | 0.29 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.25712 | 0.25712 | 0.25712 | 0.0 | 1.92 Other | | 0.03944 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383512 ave 383512 max 383512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383512 Ave neighs/atom = 95.878 Neighbor list builds = 0 Dangerous builds = 0 flagg: 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15401.192 -15401.192 -15553.402 -15553.402 294.46156 294.46156 68687.226 68687.226 146.66139 146.66139 3000 -15381.488 -15381.488 -15548.418 -15548.418 322.93608 322.93608 68734.3 68734.3 -36.082326 -36.082326 Loop time of 13.6138 on 1 procs for 1000 steps with 4000 atoms Performance: 6.346 ns/day, 3.782 hours/ns, 73.455 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.253 | 13.253 | 13.253 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05932 | 0.05932 | 0.05932 | 0.0 | 0.44 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.24357 | 0.24357 | 0.24357 | 0.0 | 1.79 Other | | 0.05812 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384772 ave 384772 max 384772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384772 Ave neighs/atom = 96.193 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15381.488 -15381.488 -15548.418 -15548.418 322.93608 322.93608 68734.3 68734.3 -36.082326 -36.082326 4000 -15394.103 -15394.103 -15551.135 -15551.135 303.78943 303.78943 68706.04 68706.04 169.24638 169.24638 Loop time of 13.3969 on 1 procs for 1000 steps with 4000 atoms Performance: 6.449 ns/day, 3.721 hours/ns, 74.644 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.104 | 13.104 | 13.104 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078389 | 0.078389 | 0.078389 | 0.0 | 0.59 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19452 | 0.19452 | 0.19452 | 0.0 | 1.45 Other | | 0.01944 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384338 ave 384338 max 384338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384338 Ave neighs/atom = 96.0845 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) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15394.103 -15394.103 -15551.135 -15551.135 303.78943 303.78943 68706.04 68706.04 169.24638 169.24638 5000 -15398.995 -15398.995 -15556.39 -15556.39 304.4926 304.4926 68656.247 68656.247 775.87704 775.87704 Loop time of 14.1001 on 1 procs for 1000 steps with 4000 atoms Performance: 6.128 ns/day, 3.917 hours/ns, 70.922 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.654 | 13.654 | 13.654 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088993 | 0.088993 | 0.088993 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31737 | 0.31737 | 0.31737 | 0.0 | 2.25 Other | | 0.03973 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384080 ave 384080 max 384080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384080 Ave neighs/atom = 96.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 308.143025590063, Press = -32.9550370037659 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15398.995 -15398.995 -15556.39 -15556.39 304.4926 304.4926 68656.247 68656.247 775.87704 775.87704 6000 -15384.648 -15384.648 -15552.37 -15552.37 324.46976 324.46976 68707.882 68707.882 247.11495 247.11495 Loop time of 12.7819 on 1 procs for 1000 steps with 4000 atoms Performance: 6.760 ns/day, 3.551 hours/ns, 78.235 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.28 | 12.28 | 12.28 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059386 | 0.059386 | 0.059386 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3626 | 0.3626 | 0.3626 | 0.0 | 2.84 Other | | 0.07963 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384104 ave 384104 max 384104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384104 Ave neighs/atom = 96.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.05419929582, Press = -5.9267112523719 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15384.648 -15384.648 -15552.37 -15552.37 324.46976 324.46976 68707.882 68707.882 247.11495 247.11495 7000 -15392.396 -15392.396 -15554.503 -15554.503 313.60591 313.60591 68758.197 68758.197 -1309.0864 -1309.0864 Loop time of 13.7514 on 1 procs for 1000 steps with 4000 atoms Performance: 6.283 ns/day, 3.820 hours/ns, 72.720 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.389 | 13.389 | 13.389 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038837 | 0.038837 | 0.038837 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30355 | 0.30355 | 0.30355 | 0.0 | 2.21 Other | | 0.01972 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383066 ave 383066 max 383066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383066 Ave neighs/atom = 95.7665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936352702947, Press = 2.59286858110386 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15392.396 -15392.396 -15554.503 -15554.503 313.60591 313.60591 68758.197 68758.197 -1309.0864 -1309.0864 8000 -15394.644 -15394.644 -15555.543 -15555.543 311.26898 311.26898 68732.033 68732.033 -844.26538 -844.26538 Loop time of 13.5241 on 1 procs for 1000 steps with 4000 atoms Performance: 6.389 ns/day, 3.757 hours/ns, 73.942 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.102 | 13.102 | 13.102 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.88 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26314 | 0.26314 | 0.26314 | 0.0 | 1.95 Other | | 0.03957 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382566 ave 382566 max 382566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382566 Ave neighs/atom = 95.6415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946248731648, Press = 1.31940351364492 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15394.644 -15394.644 -15555.543 -15555.543 311.26898 311.26898 68732.033 68732.033 -844.26538 -844.26538 9000 -15388.804 -15388.804 -15552.078 -15552.078 315.86436 315.86436 68736.918 68736.918 -515.3533 -515.3533 Loop time of 15.3805 on 1 procs for 1000 steps with 4000 atoms Performance: 5.617 ns/day, 4.272 hours/ns, 65.017 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.959 | 14.959 | 14.959 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059 | 0.059 | 0.059 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30226 | 0.30226 | 0.30226 | 0.0 | 1.97 Other | | 0.0607 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383206 ave 383206 max 383206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383206 Ave neighs/atom = 95.8015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.543537760024, Press = 0.788221658429441 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15388.804 -15388.804 -15552.078 -15552.078 315.86436 315.86436 68736.918 68736.918 -515.3533 -515.3533 10000 -15393.177 -15393.177 -15552.727 -15552.727 308.65954 308.65954 68756.892 68756.892 -1132.1234 -1132.1234 Loop time of 12.5179 on 1 procs for 1000 steps with 4000 atoms Performance: 6.902 ns/day, 3.477 hours/ns, 79.885 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.098 | 12.098 | 12.098 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11891 | 0.11891 | 0.11891 | 0.0 | 0.95 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.28177 | 0.28177 | 0.28177 | 0.0 | 2.25 Other | | 0.01958 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383516 ave 383516 max 383516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383516 Ave neighs/atom = 95.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.658113820552, Press = -1.05158243975676 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15393.177 -15393.177 -15552.727 -15552.727 308.65954 308.65954 68756.892 68756.892 -1132.1234 -1132.1234 11000 -15397.809 -15397.809 -15557.667 -15557.667 309.25555 309.25555 68770.344 68770.344 -1863.7492 -1863.7492 Loop time of 12.5919 on 1 procs for 1000 steps with 4000 atoms Performance: 6.862 ns/day, 3.498 hours/ns, 79.416 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.232 | 12.232 | 12.232 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078918 | 0.078918 | 0.078918 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26179 | 0.26179 | 0.26179 | 0.0 | 2.08 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382236 ave 382236 max 382236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382236 Ave neighs/atom = 95.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.537396341306, Press = -4.83467327192538 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15397.809 -15397.809 -15557.667 -15557.667 309.25555 309.25555 68770.344 68770.344 -1863.7492 -1863.7492 12000 -15385.718 -15385.718 -15550.348 -15550.348 318.48676 318.48676 68762.548 68762.548 -953.11365 -953.11365 Loop time of 12.1 on 1 procs for 1000 steps with 4000 atoms Performance: 7.141 ns/day, 3.361 hours/ns, 82.645 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.638 | 11.638 | 11.638 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079275 | 0.079275 | 0.079275 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34312 | 0.34312 | 0.34312 | 0.0 | 2.84 Other | | 0.03955 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382210 ave 382210 max 382210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382210 Ave neighs/atom = 95.5525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.629592673842, Press = -5.78952858999086 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15385.718 -15385.718 -15550.348 -15550.348 318.48676 318.48676 68762.548 68762.548 -953.11365 -953.11365 13000 -15389.005 -15389.005 -15552.736 -15552.736 316.74932 316.74932 68721.1 68721.1 -242.41266 -242.41266 Loop time of 12.101 on 1 procs for 1000 steps with 4000 atoms Performance: 7.140 ns/day, 3.361 hours/ns, 82.638 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.82 | 11.82 | 11.82 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038831 | 0.038831 | 0.038831 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22199 | 0.22199 | 0.22199 | 0.0 | 1.83 Other | | 0.01966 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383558 ave 383558 max 383558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383558 Ave neighs/atom = 95.8895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.60317401513, Press = -3.52732562654162 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15389.005 -15389.005 -15552.736 -15552.736 316.74932 316.74932 68721.1 68721.1 -242.41266 -242.41266 14000 -15390.284 -15390.284 -15553.266 -15553.266 315.29811 315.29811 68700.198 68700.198 183.63514 183.63514 Loop time of 15.7167 on 1 procs for 1000 steps with 4000 atoms Performance: 5.497 ns/day, 4.366 hours/ns, 63.626 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.254 | 15.254 | 15.254 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060326 | 0.060326 | 0.060326 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36294 | 0.36294 | 0.36294 | 0.0 | 2.31 Other | | 0.03986 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382962 ave 382962 max 382962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382962 Ave neighs/atom = 95.7405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.693441792442, Press = -4.90687855082563 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15390.284 -15390.284 -15553.266 -15553.266 315.29811 315.29811 68700.198 68700.198 183.63514 183.63514 15000 -15395.157 -15395.157 -15554.348 -15554.348 307.96683 307.96683 68661.96 68661.96 977.56017 977.56017 Loop time of 15.7561 on 1 procs for 1000 steps with 4000 atoms Performance: 5.484 ns/day, 4.377 hours/ns, 63.467 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.279 | 15.279 | 15.279 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11967 | 0.11967 | 0.11967 | 0.0 | 0.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3372 | 0.3372 | 0.3372 | 0.0 | 2.14 Other | | 0.01984 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383396 ave 383396 max 383396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383396 Ave neighs/atom = 95.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.785894273605, Press = -2.12853101496934 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15395.157 -15395.157 -15554.348 -15554.348 307.96683 307.96683 68661.96 68661.96 977.56017 977.56017 16000 -15389.438 -15389.438 -15551.608 -15551.608 313.72798 313.72798 68652.837 68652.837 1478.1634 1478.1634 Loop time of 15.4717 on 1 procs for 1000 steps with 4000 atoms Performance: 5.584 ns/day, 4.298 hours/ns, 64.634 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.096 | 15.096 | 15.096 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12031 | 0.12031 | 0.12031 | 0.0 | 0.78 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1951 | 0.1951 | 0.1951 | 0.0 | 1.26 Other | | 0.0601 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383676 ave 383676 max 383676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383676 Ave neighs/atom = 95.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.653192558785, Press = -1.69483874522547 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15389.438 -15389.438 -15551.608 -15551.608 313.72798 313.72798 68652.837 68652.837 1478.1634 1478.1634 17000 -15391.542 -15391.542 -15556.088 -15556.088 318.32414 318.32414 68609.591 68609.591 2049.4015 2049.4015 Loop time of 16.2628 on 1 procs for 1000 steps with 4000 atoms Performance: 5.313 ns/day, 4.517 hours/ns, 61.490 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.859 | 15.859 | 15.859 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059719 | 0.059719 | 0.059719 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3237 | 0.3237 | 0.3237 | 0.0 | 1.99 Other | | 0.01988 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384582 ave 384582 max 384582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384582 Ave neighs/atom = 96.1455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.62965696047, Press = -0.896625984210144 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15391.542 -15391.542 -15556.088 -15556.088 318.32414 318.32414 68609.591 68609.591 2049.4015 2049.4015 18000 -15392.621 -15392.621 -15554.458 -15554.458 313.0859 313.0859 68637.247 68637.247 1419.2162 1419.2162 Loop time of 20.1177 on 1 procs for 1000 steps with 4000 atoms Performance: 4.295 ns/day, 5.588 hours/ns, 49.708 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.601 | 19.601 | 19.601 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080122 | 0.080122 | 0.080122 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37603 | 0.37603 | 0.37603 | 0.0 | 1.87 Other | | 0.06011 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384456 ave 384456 max 384456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384456 Ave neighs/atom = 96.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.686853112622, Press = -0.659651496895259 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15392.621 -15392.621 -15554.458 -15554.458 313.0859 313.0859 68637.247 68637.247 1419.2162 1419.2162 19000 -15389.426 -15389.426 -15549.981 -15549.981 310.60506 310.60506 68712.477 68712.477 181.12864 181.12864 Loop time of 19.0245 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.285 hours/ns, 52.564 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.412 | 18.412 | 18.412 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099624 | 0.099624 | 0.099624 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45257 | 0.45257 | 0.45257 | 0.0 | 2.38 Other | | 0.05983 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384934 ave 384934 max 384934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384934 Ave neighs/atom = 96.2335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.649729698217, Press = 0.95353678331182 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15389.426 -15389.426 -15549.981 -15549.981 310.60506 310.60506 68712.477 68712.477 181.12864 181.12864 20000 -15391.692 -15391.692 -15550.84 -15550.84 307.88366 307.88366 68701.095 68701.095 280.24233 280.24233 Loop time of 19.3448 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.693 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 | 18.66 | 18.66 | 18.66 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079767 | 0.079767 | 0.079767 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54533 | 0.54533 | 0.54533 | 0.0 | 2.82 Other | | 0.05992 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384180 ave 384180 max 384180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384180 Ave neighs/atom = 96.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.66501182464, Press = -1.78668492421908 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15391.692 -15391.692 -15550.84 -15550.84 307.88366 307.88366 68701.095 68701.095 280.24233 280.24233 21000 -15390.771 -15390.771 -15552.368 -15552.368 312.6204 312.6204 68727.526 68727.526 -379.03257 -379.03257 Loop time of 19.8311 on 1 procs for 1000 steps with 4000 atoms Performance: 4.357 ns/day, 5.509 hours/ns, 50.426 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 | 19.205 | 19.205 | 19.205 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099903 | 0.099903 | 0.099903 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48617 | 0.48617 | 0.48617 | 0.0 | 2.45 Other | | 0.04023 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384168 ave 384168 max 384168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384168 Ave neighs/atom = 96.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.652634420041, Press = -0.0792192754448138 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15390.771 -15390.771 -15552.368 -15552.368 312.6204 312.6204 68727.526 68727.526 -379.03257 -379.03257 22000 -15388.658 -15388.658 -15553.158 -15553.158 318.23483 318.23483 68677.433 68677.433 697.29537 697.29537 Loop time of 19.0577 on 1 procs for 1000 steps with 4000 atoms Performance: 4.534 ns/day, 5.294 hours/ns, 52.472 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.582 | 18.582 | 18.582 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09991 | 0.09991 | 0.09991 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33529 | 0.33529 | 0.33529 | 0.0 | 1.76 Other | | 0.04022 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383192 ave 383192 max 383192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383192 Ave neighs/atom = 95.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.646262256704, Press = -0.754384696982332 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15388.658 -15388.658 -15553.158 -15553.158 318.23483 318.23483 68677.433 68677.433 697.29537 697.29537 23000 -15394.827 -15394.827 -15557.253 -15557.253 314.22462 314.22462 68642.466 68642.466 1135.0555 1135.0555 Loop time of 19.5684 on 1 procs for 1000 steps with 4000 atoms Performance: 4.415 ns/day, 5.436 hours/ns, 51.103 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 | 18.963 | 18.963 | 18.963 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059984 | 0.059984 | 0.059984 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.52497 | 0.52497 | 0.52497 | 0.0 | 2.68 Other | | 0.01998 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384430 ave 384430 max 384430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384430 Ave neighs/atom = 96.1075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.607183601866, Press = -0.802895990511184 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15394.827 -15394.827 -15557.253 -15557.253 314.22462 314.22462 68642.466 68642.466 1135.0555 1135.0555 24000 -15389.178 -15389.178 -15548.634 -15548.634 308.47704 308.47704 68676.406 68676.406 1151.2724 1151.2724 Loop time of 18.774 on 1 procs for 1000 steps with 4000 atoms Performance: 4.602 ns/day, 5.215 hours/ns, 53.265 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 | 18.37 | 18.37 | 18.37 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059439 | 0.059439 | 0.059439 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30428 | 0.30428 | 0.30428 | 0.0 | 1.62 Other | | 0.04024 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383924 ave 383924 max 383924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383924 Ave neighs/atom = 95.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.625455120342, Press = 1.19293153273849 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15389.178 -15389.178 -15548.634 -15548.634 308.47704 308.47704 68676.406 68676.406 1151.2724 1151.2724 25000 -15398.178 -15398.178 -15554.818 -15554.818 303.02951 303.02951 68648.551 68648.551 1138.8654 1138.8654 Loop time of 19.4229 on 1 procs for 1000 steps with 4000 atoms Performance: 4.448 ns/day, 5.395 hours/ns, 51.486 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.856 | 18.856 | 18.856 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36644 | 0.36644 | 0.36644 | 0.0 | 1.89 Other | | 0.08 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384556 ave 384556 max 384556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384556 Ave neighs/atom = 96.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.598964903017, Press = 1.43561640444106 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15398.178 -15398.178 -15554.818 -15554.818 303.02951 303.02951 68648.551 68648.551 1138.8654 1138.8654 26000 -15392.56 -15392.56 -15553.056 -15553.056 310.48989 310.48989 68705.451 68705.451 38.792899 38.792899 Loop time of 18.7292 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.392 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.243 | 18.243 | 18.243 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13965 | 0.13965 | 0.13965 | 0.0 | 0.75 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30655 | 0.30655 | 0.30655 | 0.0 | 1.64 Other | | 0.03989 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384078 ave 384078 max 384078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384078 Ave neighs/atom = 96.0195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.583607220732, Press = 0.925230887608194 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15392.56 -15392.56 -15553.056 -15553.056 310.48989 310.48989 68705.451 68705.451 38.792899 38.792899 27000 -15385.993 -15385.993 -15549.455 -15549.455 316.2278 316.2278 68817.435 68817.435 -2076.2905 -2076.2905 Loop time of 17.348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.980 ns/day, 4.819 hours/ns, 57.644 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.884 | 16.884 | 16.884 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059952 | 0.059952 | 0.059952 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.38375 | 0.38375 | 0.38375 | 0.0 | 2.21 Other | | 0.01997 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383916 ave 383916 max 383916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383916 Ave neighs/atom = 95.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.641431208143, Press = -0.00122757099152203 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15385.993 -15385.993 -15549.455 -15549.455 316.2278 316.2278 68817.435 68817.435 -2076.2905 -2076.2905 28000 -15390.466 -15390.466 -15550.332 -15550.332 309.27216 309.27216 68766.007 68766.007 -1090.7298 -1090.7298 Loop time of 18.8535 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.040 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.29 | 18.29 | 18.29 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15979 | 0.15979 | 0.15979 | 0.0 | 0.85 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34362 | 0.34362 | 0.34362 | 0.0 | 1.82 Other | | 0.05975 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381924 ave 381924 max 381924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381924 Ave neighs/atom = 95.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.715999932134, Press = -0.896787363570465 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15390.466 -15390.466 -15550.332 -15550.332 309.27216 309.27216 68766.007 68766.007 -1090.7298 -1090.7298 29000 -15392.386 -15392.386 -15552.789 -15552.789 310.31188 310.31188 68736.569 68736.569 -669.25826 -669.25826 Loop time of 17.818 on 1 procs for 1000 steps with 4000 atoms Performance: 4.849 ns/day, 4.949 hours/ns, 56.123 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 | 17.432 | 17.432 | 17.432 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061076 | 0.061076 | 0.061076 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30481 | 0.30481 | 0.30481 | 0.0 | 1.71 Other | | 0.01999 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383264 ave 383264 max 383264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383264 Ave neighs/atom = 95.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.734848625313, Press = -0.159446675961721 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15392.386 -15392.386 -15552.789 -15552.789 310.31188 310.31188 68736.569 68736.569 -669.25826 -669.25826 30000 -15388.716 -15388.716 -15552.299 -15552.299 316.46172 316.46172 68718.951 68718.951 -193.50354 -193.50354 Loop time of 16.3502 on 1 procs for 1000 steps with 4000 atoms Performance: 5.284 ns/day, 4.542 hours/ns, 61.161 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.946 | 15.946 | 15.946 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059893 | 0.059893 | 0.059893 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30428 | 0.30428 | 0.30428 | 0.0 | 1.86 Other | | 0.04019 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383420 ave 383420 max 383420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383420 Ave neighs/atom = 95.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.75688109067, Press = -0.317886075966001 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15388.716 -15388.716 -15552.299 -15552.299 316.46172 316.46172 68718.951 68718.951 -193.50354 -193.50354 31000 -15392.801 -15392.801 -15554.74 -15554.74 313.28165 313.28165 68675.568 68675.568 493.38581 493.38581 Loop time of 16.5922 on 1 procs for 1000 steps with 4000 atoms Performance: 5.207 ns/day, 4.609 hours/ns, 60.269 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 | 16.108 | 16.108 | 16.108 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059676 | 0.059676 | 0.059676 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3844 | 0.3844 | 0.3844 | 0.0 | 2.32 Other | | 0.04004 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383756 ave 383756 max 383756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383756 Ave neighs/atom = 95.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.800013887331, Press = -0.87053600653932 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15392.801 -15392.801 -15554.74 -15554.74 313.28165 313.28165 68675.568 68675.568 493.38581 493.38581 32000 -15395.656 -15395.656 -15558.421 -15558.421 314.8785 314.8785 68628.613 68628.613 1258.1042 1258.1042 Loop time of 16.5628 on 1 procs for 1000 steps with 4000 atoms Performance: 5.217 ns/day, 4.601 hours/ns, 60.376 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 | 16.128 | 16.128 | 16.128 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13987 | 0.13987 | 0.13987 | 0.0 | 0.84 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25484 | 0.25484 | 0.25484 | 0.0 | 1.54 Other | | 0.03998 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384532 ave 384532 max 384532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384532 Ave neighs/atom = 96.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.811085670883, Press = -0.43762297684488 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15395.656 -15395.656 -15558.421 -15558.421 314.8785 314.8785 68628.613 68628.613 1258.1042 1258.1042 33000 -15391.048 -15391.048 -15552.784 -15552.784 312.88908 312.88908 68694.202 68694.202 324.51866 324.51866 Loop time of 15.2108 on 1 procs for 1000 steps with 4000 atoms Performance: 5.680 ns/day, 4.225 hours/ns, 65.743 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.787 | 14.787 | 14.787 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060171 | 0.060171 | 0.060171 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3432 | 0.3432 | 0.3432 | 0.0 | 2.26 Other | | 0.02077 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384612 ave 384612 max 384612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384612 Ave neighs/atom = 96.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.760840630177, Press = -0.677144530537487 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15391.048 -15391.048 -15552.784 -15552.784 312.88908 312.88908 68694.202 68694.202 324.51866 324.51866 34000 -15391.499 -15391.499 -15552.386 -15552.386 311.24639 311.24639 68737.852 68737.852 -579.18653 -579.18653 Loop time of 15.9408 on 1 procs for 1000 steps with 4000 atoms Performance: 5.420 ns/day, 4.428 hours/ns, 62.732 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.658 | 15.658 | 15.658 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099744 | 0.099744 | 0.099744 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1632 | 0.1632 | 0.1632 | 0.0 | 1.02 Other | | 0.01961 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383646 ave 383646 max 383646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383646 Ave neighs/atom = 95.9115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.766054942117, Press = -1.35666825632843 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15391.499 -15391.499 -15552.386 -15552.386 311.24639 311.24639 68737.852 68737.852 -579.18653 -579.18653 35000 -15383.138 -15383.138 -15549.511 -15549.511 321.86003 321.86003 68738.497 68738.497 -284.74671 -284.74671 Loop time of 15.6321 on 1 procs for 1000 steps with 4000 atoms Performance: 5.527 ns/day, 4.342 hours/ns, 63.971 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.207 | 15.207 | 15.207 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28552 | 0.28552 | 0.28552 | 0.0 | 1.83 Other | | 0.03993 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382832 ave 382832 max 382832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382832 Ave neighs/atom = 95.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.78932375299, Press = -1.58569121695437 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15383.138 -15383.138 -15549.511 -15549.511 321.86003 321.86003 68738.497 68738.497 -284.74671 -284.74671 36000 -15392.574 -15392.574 -15550.82 -15550.82 306.13846 306.13846 68740.154 68740.154 -506.47955 -506.47955 Loop time of 13.659 on 1 procs for 1000 steps with 4000 atoms Performance: 6.326 ns/day, 3.794 hours/ns, 73.212 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.282 | 13.282 | 13.282 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042446 | 0.042446 | 0.042446 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31421 | 0.31421 | 0.31421 | 0.0 | 2.30 Other | | 0.02017 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383758 ave 383758 max 383758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383758 Ave neighs/atom = 95.9395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.83851334688, Press = -1.53921948429379 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15392.574 -15392.574 -15550.82 -15550.82 306.13846 306.13846 68740.154 68740.154 -506.47955 -506.47955 37000 -15392.655 -15392.655 -15550.593 -15550.593 305.54077 305.54077 68667.699 68667.699 1150.7934 1150.7934 Loop time of 12.5341 on 1 procs for 1000 steps with 4000 atoms Performance: 6.893 ns/day, 3.482 hours/ns, 79.782 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.212 | 12.212 | 12.212 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060103 | 0.060103 | 0.060103 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24245 | 0.24245 | 0.24245 | 0.0 | 1.93 Other | | 0.01988 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383538 ave 383538 max 383538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383538 Ave neighs/atom = 95.8845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842103790053, Press = -0.669985156997399 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15392.655 -15392.655 -15550.593 -15550.593 305.54077 305.54077 68667.699 68667.699 1150.7934 1150.7934 38000 -15390.215 -15390.215 -15551.734 -15551.734 312.47021 312.47021 68706.245 68706.245 154.78988 154.78988 Loop time of 11.5506 on 1 procs for 1000 steps with 4000 atoms Performance: 7.480 ns/day, 3.209 hours/ns, 86.575 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.308 | 11.308 | 11.308 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039806 | 0.039806 | 0.039806 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16275 | 0.16275 | 0.16275 | 0.0 | 1.41 Other | | 0.04042 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384718 ave 384718 max 384718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384718 Ave neighs/atom = 96.1795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841057039997, Press = -0.328580334772347 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15390.215 -15390.215 -15551.734 -15551.734 312.47021 312.47021 68706.245 68706.245 154.78988 154.78988 39000 -15396.436 -15396.436 -15554.606 -15554.606 305.9906 305.9906 68691.643 68691.643 218.6179 218.6179 Loop time of 11.5511 on 1 procs for 1000 steps with 4000 atoms Performance: 7.480 ns/day, 3.209 hours/ns, 86.571 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.302 | 11.302 | 11.302 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059086 | 0.059086 | 0.059086 | 0.0 | 0.51 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17097 | 0.17097 | 0.17097 | 0.0 | 1.48 Other | | 0.01956 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383916 ave 383916 max 383916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383916 Ave neighs/atom = 95.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831912636463, Press = 0.247471237883125 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15396.436 -15396.436 -15554.606 -15554.606 305.9906 305.9906 68691.643 68691.643 218.6179 218.6179 40000 -15386.989 -15386.989 -15550.067 -15550.067 315.48518 315.48518 68747.962 68747.962 -641.32809 -641.32809 Loop time of 10.898 on 1 procs for 1000 steps with 4000 atoms Performance: 7.928 ns/day, 3.027 hours/ns, 91.760 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.542 | 10.542 | 10.542 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055137 | 0.055137 | 0.055137 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28134 | 0.28134 | 0.28134 | 0.0 | 2.58 Other | | 0.01985 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383918 ave 383918 max 383918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383918 Ave neighs/atom = 95.9795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.801106587634, Press = 0.456678618262579 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15386.989 -15386.989 -15550.067 -15550.067 315.48518 315.48518 68747.962 68747.962 -641.32809 -641.32809 41000 -15394.172 -15394.172 -15555.112 -15555.112 311.34993 311.34993 68755.611 68755.611 -1338.4034 -1338.4034 Loop time of 14.5674 on 1 procs for 1000 steps with 4000 atoms Performance: 5.931 ns/day, 4.047 hours/ns, 68.646 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.194 | 14.194 | 14.194 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090079 | 0.090079 | 0.090079 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22346 | 0.22346 | 0.22346 | 0.0 | 1.53 Other | | 0.06013 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383396 ave 383396 max 383396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383396 Ave neighs/atom = 95.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85071789396, Press = 0.0257749675963814 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15394.172 -15394.172 -15555.112 -15555.112 311.34993 311.34993 68755.611 68755.611 -1338.4034 -1338.4034 42000 -15385.439 -15385.439 -15551.414 -15551.414 321.0902 321.0902 68768.363 68768.363 -1197.599 -1197.599 Loop time of 14.1572 on 1 procs for 1000 steps with 4000 atoms Performance: 6.103 ns/day, 3.933 hours/ns, 70.635 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.773 | 13.773 | 13.773 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061841 | 0.061841 | 0.061841 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28264 | 0.28264 | 0.28264 | 0.0 | 2.00 Other | | 0.03965 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382692 ave 382692 max 382692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382692 Ave neighs/atom = 95.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867538041611, Press = -1.3341209335769 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15385.439 -15385.439 -15551.414 -15551.414 321.0902 321.0902 68768.363 68768.363 -1197.599 -1197.599 43000 -15391.487 -15391.487 -15553.359 -15553.359 313.15107 313.15107 68706.712 68706.712 6.9491985 6.9491985 Loop time of 11.6992 on 1 procs for 1000 steps with 4000 atoms Performance: 7.385 ns/day, 3.250 hours/ns, 85.476 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.418 | 11.418 | 11.418 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039808 | 0.039808 | 0.039808 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18499 | 0.18499 | 0.18499 | 0.0 | 1.58 Other | | 0.05608 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383162 ave 383162 max 383162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383162 Ave neighs/atom = 95.7905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894811784198, Press = -1.16227484045297 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15391.487 -15391.487 -15553.359 -15553.359 313.15107 313.15107 68706.712 68706.712 6.9491985 6.9491985 44000 -15384.864 -15384.864 -15547.956 -15547.956 315.51225 315.51225 68725.65 68725.65 51.7109 51.7109 Loop time of 10.1635 on 1 procs for 1000 steps with 4000 atoms Performance: 8.501 ns/day, 2.823 hours/ns, 98.392 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8893 | 9.8893 | 9.8893 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059309 | 0.059309 | 0.059309 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1953 | 0.1953 | 0.1953 | 0.0 | 1.92 Other | | 0.01948 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383878 ave 383878 max 383878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383878 Ave neighs/atom = 95.9695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932951894701, Press = -0.691289501759574 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15384.864 -15384.864 -15547.956 -15547.956 315.51225 315.51225 68725.65 68725.65 51.7109 51.7109 45000 -15391.503 -15391.503 -15551.124 -15551.124 308.79768 308.79768 68686.909 68686.909 620.28255 620.28255 Loop time of 11.2846 on 1 procs for 1000 steps with 4000 atoms Performance: 7.656 ns/day, 3.135 hours/ns, 88.617 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.002 | 11.002 | 11.002 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059788 | 0.059788 | 0.059788 | 0.0 | 0.53 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.20303 | 0.20303 | 0.20303 | 0.0 | 1.80 Other | | 0.0199 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384044 ave 384044 max 384044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384044 Ave neighs/atom = 96.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94945818397, Press = -0.589331150738154 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15391.503 -15391.503 -15551.124 -15551.124 308.79768 308.79768 68686.909 68686.909 620.28255 620.28255 46000 -15389.924 -15389.924 -15549.553 -15549.553 308.81242 308.81242 68678.027 68678.027 1009.3369 1009.3369 Loop time of 10.7222 on 1 procs for 1000 steps with 4000 atoms Performance: 8.058 ns/day, 2.978 hours/ns, 93.265 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.44 | 10.44 | 10.44 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060614 | 0.060614 | 0.060614 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20171 | 0.20171 | 0.20171 | 0.0 | 1.88 Other | | 0.01974 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384008 ave 384008 max 384008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384008 Ave neighs/atom = 96.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91495976271, Press = -0.538538416127769 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15389.924 -15389.924 -15549.553 -15549.553 308.81242 308.81242 68678.027 68678.027 1009.3369 1009.3369 47000 -15389.673 -15389.673 -15552.327 -15552.327 314.66419 314.66419 68655.693 68655.693 1345.2127 1345.2127 Loop time of 11.7787 on 1 procs for 1000 steps with 4000 atoms Performance: 7.335 ns/day, 3.272 hours/ns, 84.899 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.476 | 11.476 | 11.476 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05961 | 0.05961 | 0.05961 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22314 | 0.22314 | 0.22314 | 0.0 | 1.89 Other | | 0.01993 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384988 ave 384988 max 384988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384988 Ave neighs/atom = 96.247 Neighbor list builds = 0 Dangerous builds = 0 68710.5585273009 LAMMPS calculation completed