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 = 4.06121 4.06121 4.06121 Created orthogonal box = (0 0 0) to (40.6121 40.6121 40.6121) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0205221 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 66983.4414171395 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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 -10650.131 -10650.131 -10801.664 -10801.664 293.15 293.15 66983.441 66983.441 2416.3154 2416.3154 1000 -10484.778 -10484.778 -10640.72 -10640.72 301.67905 301.67905 68055.992 68055.992 -862.92301 -862.92301 Loop time of 46.9609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.045 hours/ns, 21.294 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.404 | 46.404 | 46.404 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34474 | 0.34474 | 0.34474 | 0.0 | 0.73 Other | | 0.06088 | | | 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: 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 -10484.778 -10484.778 -10640.72 -10640.72 301.67905 301.67905 68055.992 68055.992 -862.92301 -862.92301 2000 -10497.865 -10497.865 -10643.651 -10643.651 282.03282 282.03282 67936.904 67936.904 63.750999 63.750999 Loop time of 43.1278 on 1 procs for 1000 steps with 4000 atoms Performance: 2.003 ns/day, 11.980 hours/ns, 23.187 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 | 42.464 | 42.464 | 42.464 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091242 | 0.091242 | 0.091242 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.53207 | 0.53207 | 0.53207 | 0.0 | 1.23 Other | | 0.04066 | | | 0.09 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: 897442 ave 897442 max 897608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898608 Ave neighs/atom = 224.652 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 -10519.038 -10519.038 -10656.213 -10656.213 265.3739 265.3739 67855.209 67855.209 42.009569 42.009569 3000 -10513.327 -10513.327 -10655.955 -10655.955 275.92333 275.92333 67848.729 67848.729 200.03927 200.03927 Loop time of 45.0647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.917 ns/day, 12.518 hours/ns, 22.190 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.385 | 44.385 | 44.385 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18458 | 0.18458 | 0.18458 | 0.0 | 0.41 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.45406 | 0.45406 | 0.45406 | 0.0 | 1.01 Other | | 0.0406 | | | 0.09 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: 898812 ave 898812 max 898812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898812 Ave neighs/atom = 224.703 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 -10513.327 -10513.327 -10655.955 -10655.955 275.92333 275.92333 67848.729 67848.729 200.03927 200.03927 4000 -10514.765 -10514.765 -10654.583 -10654.583 270.48864 270.48864 67826.331 67826.331 452.29076 452.29076 Loop time of 44.7088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.933 ns/day, 12.419 hours/ns, 22.367 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 | 44.224 | 44.224 | 44.224 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050501 | 0.050501 | 0.050501 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37356 | 0.37356 | 0.37356 | 0.0 | 0.84 Other | | 0.0605 | | | 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: 898886 ave 898886 max 898886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898886 Ave neighs/atom = 224.721 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 -10514.765 -10514.765 -10654.583 -10654.583 270.48864 270.48864 67826.331 67826.331 452.29076 452.29076 5000 -10515.487 -10515.487 -10654.468 -10654.468 268.86824 268.86824 67804.089 67804.089 659.86637 659.86637 Loop time of 43.2598 on 1 procs for 1000 steps with 4000 atoms Performance: 2.058 ns/day, 11.662 hours/ns, 23.819 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.473 | 41.473 | 41.473 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1112 | 0.1112 | 0.1112 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35886 | 0.35886 | 0.35886 | 0.0 | 0.85 Other | | 0.04067 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898130 ave 898130 max 898130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898130 Ave neighs/atom = 224.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77621523757, Press = 29.0990915105175 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 -10495.45 -10495.45 -10644.981 -10644.981 289.2777 289.2777 67897.296 67897.296 394.4976 394.4976 6000 -10491.372 -10491.372 -10644.768 -10644.768 296.75494 296.75494 67983.33 67983.33 -414.36164 -414.36164 Loop time of 44.1062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.959 ns/day, 12.252 hours/ns, 22.673 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.656 | 43.656 | 43.656 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071202 | 0.071202 | 0.071202 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3378 | 0.3378 | 0.3378 | 0.0 | 0.77 Other | | 0.04068 | | | 0.09 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: 898486 ave 898486 max 898486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898486 Ave neighs/atom = 224.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911038554739, Press = -25.4700817638588 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 -10491.372 -10491.372 -10644.768 -10644.768 296.75494 296.75494 67983.33 67983.33 -414.36164 -414.36164 7000 -10494.686 -10494.686 -10645.144 -10645.144 291.07051 291.07051 67962.219 67962.219 -252.0471 -252.0471 Loop time of 51.3053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.251 hours/ns, 19.491 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.593 | 50.593 | 50.593 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13169 | 0.13169 | 0.13169 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.53936 | 0.53936 | 0.53936 | 0.0 | 1.05 Other | | 0.0409 | | | 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: 897904 ave 897904 max 897904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897904 Ave neighs/atom = 224.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.007437329937, Press = 26.8883681383973 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 -10494.686 -10494.686 -10645.144 -10645.144 291.07051 291.07051 67962.219 67962.219 -252.0471 -252.0471 8000 -10493.225 -10493.225 -10643.075 -10643.075 289.89337 289.89337 67849.51 67849.51 951.9263 951.9263 Loop time of 51.3807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.272 hours/ns, 19.463 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.607 | 50.607 | 50.607 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54066 | 0.54066 | 0.54066 | 0.0 | 1.05 Other | | 0.081 | | | 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: 898080 ave 898080 max 898080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898080 Ave neighs/atom = 224.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.120055654215, Press = -3.77773031683617 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 -10493.225 -10493.225 -10643.075 -10643.075 289.89337 289.89337 67849.51 67849.51 951.9263 951.9263 9000 -10493.046 -10493.046 -10644.362 -10644.362 292.73125 292.73125 67982.189 67982.189 -401.05835 -401.05835 Loop time of 51.3306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.259 hours/ns, 19.482 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.657 | 50.657 | 50.657 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17168 | 0.17168 | 0.17168 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44031 | 0.44031 | 0.44031 | 0.0 | 0.86 Other | | 0.06116 | | | 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: 898894 ave 898894 max 898894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898894 Ave neighs/atom = 224.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.111104464996, Press = 0.901174397072678 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 -10493.046 -10493.046 -10644.362 -10644.362 292.73125 292.73125 67982.189 67982.189 -401.05835 -401.05835 10000 -10491.186 -10491.186 -10644.523 -10644.523 296.64177 296.64177 67921.129 67921.129 264.15743 264.15743 Loop time of 51.2864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.246 hours/ns, 19.498 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.634 | 50.634 | 50.634 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19148 | 0.19148 | 0.19148 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3997 | 0.3997 | 0.3997 | 0.0 | 0.78 Other | | 0.06101 | | | 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: 897952 ave 897952 max 897952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897952 Ave neighs/atom = 224.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421286172113, Press = 0.996747344734166 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 -10491.186 -10491.186 -10644.523 -10644.523 296.64177 296.64177 67921.129 67921.129 264.15743 264.15743 11000 -10488.318 -10488.318 -10645.067 -10645.067 303.24117 303.24117 67982.933 67982.933 -357.14318 -357.14318 Loop time of 51.2422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.234 hours/ns, 19.515 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.671 | 50.671 | 50.671 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1716 | 0.1716 | 0.1716 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35846 | 0.35846 | 0.35846 | 0.0 | 0.70 Other | | 0.04077 | | | 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: 898488 ave 898488 max 898488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898488 Ave neighs/atom = 224.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.360731089978, Press = 0.0491647309776606 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 -10488.318 -10488.318 -10645.067 -10645.067 303.24117 303.24117 67982.933 67982.933 -357.14318 -357.14318 12000 -10494.703 -10494.703 -10645.176 -10645.176 291.09916 291.09916 67936.796 67936.796 -34.59153 -34.59153 Loop time of 49.6373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.741 ns/day, 13.788 hours/ns, 20.146 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.796 | 48.796 | 48.796 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21255 | 0.21255 | 0.21255 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38376 | 0.38376 | 0.38376 | 0.0 | 0.76 Other | | 0.06047 | | | 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: 898644 ave 898644 max 898644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898644 Ave neighs/atom = 224.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.244407034267, Press = -4.35283982632759 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 -10511.945 -10511.945 -10653.732 -10653.732 274.29647 274.29647 67900.994 67900.994 -310.41972 -310.41972 13000 -10520.053 -10520.053 -10658.225 -10658.225 267.30184 267.30184 67934.497 67934.497 -903.86887 -903.86887 Loop time of 49.2571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.683 hours/ns, 20.302 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.553 | 48.553 | 48.553 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14819 | 0.14819 | 0.14819 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.535 | 0.535 | 0.535 | 0.0 | 1.09 Other | | 0.02054 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898536 ave 898536 max 898536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898536 Ave neighs/atom = 224.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.049739453337, Press = -1.00833971004127 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 -10520.053 -10520.053 -10658.225 -10658.225 267.30184 267.30184 67934.497 67934.497 -903.86887 -903.86887 14000 -10513.834 -10513.834 -10654.307 -10654.307 271.75514 271.75514 67933.068 67933.068 -611.00279 -611.00279 Loop time of 49.11 on 1 procs for 1000 steps with 4000 atoms Performance: 1.759 ns/day, 13.642 hours/ns, 20.362 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.389 | 48.389 | 48.389 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1413 | 0.1413 | 0.1413 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49889 | 0.49889 | 0.49889 | 0.0 | 1.02 Other | | 0.08074 | | | 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: 898170 ave 898170 max 898170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898170 Ave neighs/atom = 224.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976605051128, Press = 2.62850859999823 Setting up Verlet run ... Unit style : metal Current step : 140000 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 -10488.087 -10488.087 -10644.749 -10644.749 303.07423 303.07423 67944.606 67944.606 39.54302 39.54302 15000 -10491.175 -10491.175 -10641.538 -10641.538 290.88776 290.88776 68009.601 68009.601 -504.06719 -504.06719 Loop time of 47.6506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.236 hours/ns, 20.986 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.958 | 46.958 | 46.958 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13184 | 0.13184 | 0.13184 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.53969 | 0.53969 | 0.53969 | 0.0 | 1.13 Other | | 0.02072 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898268 ave 898268 max 898268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898268 Ave neighs/atom = 224.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.700128683184, Press = 2.1168858833744 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 -10491.175 -10491.175 -10641.538 -10641.538 290.88776 290.88776 68009.601 68009.601 -504.06719 -504.06719 16000 -10498.582 -10498.582 -10647.644 -10647.644 288.36936 288.36936 67800.329 67800.329 1186.9726 1186.9726 Loop time of 48.9047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.767 ns/day, 13.585 hours/ns, 20.448 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.372 | 48.372 | 48.372 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13196 | 0.13196 | 0.13196 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35975 | 0.35975 | 0.35975 | 0.0 | 0.74 Other | | 0.04124 | | | 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: 898086 ave 898086 max 898086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898086 Ave neighs/atom = 224.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.521553716469, Press = 0.0108503832026932 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 -10498.582 -10498.582 -10647.644 -10647.644 288.36936 288.36936 67800.329 67800.329 1186.9726 1186.9726 17000 -10493.138 -10493.138 -10644.498 -10644.498 292.81482 292.81482 68039.112 68039.112 -989.75593 -989.75593 Loop time of 48.6631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.518 hours/ns, 20.549 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.828 | 47.828 | 47.828 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1517 | 0.1517 | 0.1517 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.64239 | 0.64239 | 0.64239 | 0.0 | 1.32 Other | | 0.04079 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899184 ave 899184 max 899184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899184 Ave neighs/atom = 224.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425643370512, Press = -0.941049197962517 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 -10493.138 -10493.138 -10644.498 -10644.498 292.81482 292.81482 68039.112 68039.112 -989.75593 -989.75593 18000 -10488.699 -10488.699 -10645.243 -10645.243 302.84606 302.84606 67933.715 67933.715 127.38529 127.38529 Loop time of 45.1482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.541 hours/ns, 22.149 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 | 44.627 | 44.627 | 44.627 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16216 | 0.16216 | 0.16216 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33781 | 0.33781 | 0.33781 | 0.0 | 0.75 Other | | 0.02089 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897842 ave 897842 max 897842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897842 Ave neighs/atom = 224.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37131437145, Press = 2.14760497652702 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 -10488.699 -10488.699 -10645.243 -10645.243 302.84606 302.84606 67933.715 67933.715 127.38529 127.38529 19000 -10494.592 -10494.592 -10645.33 -10645.33 291.6126 291.6126 67923.57 67923.57 151.27532 151.27532 Loop time of 47.6759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.243 hours/ns, 20.975 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.112 | 47.112 | 47.112 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18183 | 0.18183 | 0.18183 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36133 | 0.36133 | 0.36133 | 0.0 | 0.76 Other | | 0.02085 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898204 ave 898204 max 8982in Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898302 Ave neighs/atom = 224.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90842541386, Press = -1.83449346001708 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 -10472.507 -10472.507 -10634.35 -10634.35 313.09629 313.09629 68092.19 68092.19 -785.50976 -785.50976 20000 -10463.854 -10463.854 -10631.76 -10631.76 324.8269 324.8269 67959.893 67959.893 736.47676 736.47676 Loop time of 46.457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.860 ns/day, 12.905 hours/ns, 21.525 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 | 45.835 | 45.835 | 45.835 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43 | 0.43 | 0.43 | 0.0 | 0.93 Other | | 0.08073 | | | 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: 897562 ave 897562 max 897562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897562 Ave neighs/atom = 224.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.966201795809, Press = 0.305820636892832 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 -10463.854 -10463.854 -10631.76 -10631.76 324.8269 324.8269 67959.893 67959.893 736.47676 736.47676 21000 -10474.004 -10474.004 -10636.642 -10636.642 314.63334 314.63334 68112.75 68112.75 -1119.4313 -1119.4313 Loop time of 42.9071 on 1 procs for 1000 steps with 4000 atoms Performance: 2.014 ns/day, 11.919 hours/ns, 23.306 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.406 | 42.406 | 42.406 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34912 | 0.34912 | 0.34912 | 0.0 | 0.81 Other | | 0.04065 | | | 0.09 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: 898560 ave 898560 max 898560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898560 Ave neighs/atom = 224.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.064584818345, Press = -1.09319854245415 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 -10474.004 -10474.004 -10636.642 -10636.642 314.63334 314.63334 68112.75 68112.75 -1119.4313 -1119.4313 22000 -10469.723 -10469.723 -10633.461 -10633.461 316.76205 316.76205 67944.192 67944.197926.558 126.68802 126.68802 Loop time of 41.0665 on 1 procs for 1000 steps with 4000 atoms Performance: 2.104 ns/day, 11.407 hours/ns, 24.351 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 | 40.575 | 40.575 | 40.575 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1114 | 0.1114 | 0.1114 | 0.0 | 0.27 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.29823 | 0.29823 | 0.29823 | 0.0 | 0.73 Other | | 0.08145 | | | 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: 898306 ave 898306 max 898306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898306 Ave neighs/atom = 224.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.615306191906, Press = -0.435755097588761 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 -10491.318 -10491.318 -10645.706 -10645.706 298.6734 298.6734 67926.558 67926.558 126.68802 126.68802 23000 -10493.357 -10493.357 -10646.881 -10646.881 297.00347 297.00347 67999.189 67999.189 -678.03754 -678.03754 Loop time of 36.2983 on 1 procs for 1000 steps with 4000 atoms Performance: 2.380 ns/day, 10.083 hours/ns, 27.549 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.731 | 35.731 | 35.731 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091129 | 0.091129 | 0.091129 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37547 | 0.37547 | 0.37547 | 0.0 | 1.03 Other | | 0.101 | | | 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: 898524 ave 898524 max 898524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898524 Ave neighs/atom = 224.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.513769640189, Press = -0.165763926726908 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 -10493.357 -10493.357 -10646.881 -10646.881 297.00347 297.00347 67999.189 67999.189 -678.03754 -678.03754 24000 -10497.823 -10497.823 -10646.74 -10646.74 288.08944 288.08944 67857.466 67857.466 661.52761 661.52761 Loop time of 34.2574 on 1 procs for 1000 steps with 4000 atoms Performance: 2.522 ns/day, 9.516 hours/ns, 29.191 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.768 | 33.768 | 33.768 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13113 | 0.13113 | 0.13113 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31756 | 0.31756 | 0.31756 | 0.0 | 0.93 Other | | 0.04089 | | | 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: 897828 ave 897828 max 897828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897828 Ave neighs/atom = 224.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.467045251633, Press = 0.905123729776081 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 -10497.823 -10497.823 -10646.74 -10646.74 288.08944 288.08944 67857.466 67857.466 661.52761 661.52761 25000 -10492.145 -10492.145 -10641.01 -10641.01 287.98992 287.98992 67971.507 67971.507 -193.87774 -193.87774 Loop time of 34.1915 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.498 hours/ns, 29.247 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 | 33.791 | 33.791 | 33.791 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10138 | 0.10138 | 0.10138 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27887 | 0.27887 | 0.27887 | 0.0 | 0.82 Other | | 0.02056 | | | 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: 898898 ave 898898 max 898898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898898 Ave neighs/atom = 224.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.357933833939, Press = -2.32348770045228 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 -10492.145 -10492.145 -10641.01 -10641.01 287.98992 287.98992 67971.507 67971.507 -193.87774 -193.87774 26000 -10500.382 -10500.382 -10647.828 -10647.828 285.24484 285.24484 67961.956 67961.956 -442.20202 -442.20202 Loop time of 32.6158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.649 ns/day, 9.060 hours/ns, 30.660 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.093 | 32.093 | 32.093 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36998 | 0.36998 | 0.36998 | 0.0 | 1.13 Other | | 0.04084 | | | 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: 898106 ave 898106 max 898106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898106 Ave neighs/atom = 224.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.290779379549, Press = 1.18108120813551 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 -10500.382 -10500.382 -10647.828 -10647.828 285.24484 285.24484 67961.956 67961.956 -442.20202 -442.20202 27000 -10490.103 -10490.103 -10644.487 -10644.487 298.66534 298.66534 67933.485 67933.485 161.94353 161.94353 Loop time of 34.67 on 1 procs for 1000 steps with 4000 atoms Performance: 2.492 ns/day, 9.631 hours/ns, 28.843 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.277 | 34.277 | 34.277 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05162 | 0.05162 | 0.05162 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28009 | 0.28009 | 0.28009 | 0.0 | 0.81 Other | | 0.06112 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898296 ave 898296 max 898296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898296 Ave neighs/atom = 224.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.218826219487, Press = 0.2583275325766 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 -10490.103 -10490.103 -10644.487 -10644.487 298.66534 298.66534 67933.485 67933.485 161.94353 161.94353 28000 -10496.366 -10496.366 -10646.929 -10646.929 291.27528 291.27528 67893.953 67893.953 365.90337 365.90337 Loop time of 37.9543 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.543 hours/ns, 26.347 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.543 | 37.543 | 37.543 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13146 | 0.13146 | 0.13146 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25919 | 0.25919 | 0.25919 | 0.0 | 0.68 Other | | 0.02097 | | | 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: 898516 ave 898516 max 898516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898516 Ave neighs/atom = 224.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.231344024234, Press = -0.333054595489876 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 -10496.366 -10496.366 -10646.929 -10646.929 291.27528 291.27528 67893.953 67893.953 365.90337 365.90337 29000 -10490.106 -10490.106 -10644.591 -10644.591 298.86184 298.86184 68032.878 68032.878 -826.9912 -826.9912 Loop time of 37.7488 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.486 hours/ns, 26.491 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.145 | 37.145 | 37.145 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11161 | 0.11161 | 0.11161 | 0.0 | 0.30 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.41066 | 0.41066 | 0.41066 | 0.0 | 1.09 Other | | 0.08128 | | | 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: 898794 ave 898794 max 898794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898794 Ave neighs/atom = 224.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.229656916593, Press = -0.777747906894334 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 -10490.106 -10490.106 -10644.591 -10644.591 298.86184 298.86184 68032.878 68032.878 -826.9912 -826.9912 30000 -10495.567 -10495.567 -10644.04 -10644.04 287.23159 287.23159 67911.034 67911.034 293.65551 293.65551 Loop time of 36.1303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.391 ns/day, 10.036 hours/ns, 27.678 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.569 | 35.569 | 35.569 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11149 | 0.11149 | 0.11149 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40858 | 0.40858 | 0.40858 | 0.0 | 1.13 Other | | 0.04104 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897692 ave 897692 max 897692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897692 Ave neighs/atom = 224.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.177132158532, Press = 1.57057855983013 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 -10495.567 -10495.567 -10644.04 -10644.04 287.23159 287.23159 67911.034 67911.034 293.65551 293.65551 31000 -10491.859 -10491.859 -10644.602 -10644.602 295.49216 295.49216 67904.145 67904.145 372.67691 372.67691 Loop time of 35.8096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.413 ns/day, 9.947 hours/ns, 27.925 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.439 | 35.439 | 35.439 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071106 | 0.071106 | 0.071106 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27875 | 0.27875 | 0.27875 | 0.0 | 0.78 Other | | 0.02065 | | | 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: 898542 ave 898542 max 898542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898542 Ave neighs/atom = 224.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.102600435985,0965270218 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 -10537.642 -10537.642 -10667.691 -10667.691 251.5896 251.5896 67807.468 67807.468 -284.33944 -284.33944 32000 -10536.289 -10536.289 -10664.296 -10664.296 247.63842 247.63842 67820.414 67820.414 -296.10856 -296.10856 Loop time of 38.5218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.700 hours/ns, 25.959 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 | 38.039 | 38.039 | 38.039 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10154 | 0.10154 | 0.10154 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35995 | 0.35995 | 0.35995 | 0.0 | 0.93 Other | | 0.02085 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898530 ave 898530 max 898530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898530 Ave neighs/atom = 224.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.20154487256, Press = 0.278677690617248 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 -10536.289 -10536.289 -10664.296 -10664.296 247.63842 247.63842 67820.414 67820.414 -296.10856 -296.10856 33000 -10536.095 -10536.095 -10665.686 -10665.686 250.70202 250.70202 67840.741 67840.741 -465.38756 -465.38756 Loop time of 42.2288 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.730 hours/ns, 23.681 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 | 41.746 | 41.746 | 41.746 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33068 | 0.33068 | 0.33068 | 0.0 | 0.78 Other | | 0.04071 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898364 ave 898364 max 898364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898364 Ave neighs/atom = 224.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.191036175466, Press = 0.327373125115562 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 -10536.095 -10536.095 -10665.686 -10665.686 250.70202 250.70202 67840.741 67840.741 -465.38756 -465.38756 34000 -10540.109 -10540.109 -10669.071 -10669.071 249.48559 249.48559 67793.262 67793.262 -213.12242 -213.12242 Loop time of 40.3468 on 1 procs for 1000 steps with 4000 atoms Performance: 2.141 ns/day, 11.207 hours/ns, 24.785 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.863 | 39.863 | 39.863 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081558 | 0.081558 | 0.081558 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36156 | 0.36156 | 0.36156 | 0.0 | 0.90 Other | | 0.04081 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898484 ave 898484 max 898484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898484 Ave neighs/atom = 224.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153641784291, Press = 0.291321685727044 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 -10540.109 -10540.109 -10669.071 -10669.071 249.48559 249.48559 67793.262 67793.262 -213.12242 -213.12242 35000 -10533.851 -10533.851 -10667.325 -10667.325 258.21302 258.21302 67799.278 67799.278 -79.089273 -79.089273 Loop time of 39.0711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.211 ns/day, 10.853 hours/ns, 25.594 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.557 | 38.557 | 38.557 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13206 | 0.13206 | 0.13206 | 0.0 | 0.34 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36121 | 0.36121 | 0.36121 | 0.0 | 0.92 Other | | 0.02083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898778 ave 898778 max 898778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898778 Ave neighs/atom = 224.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.114666311102, Press = 0.630647553459189 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 -10533.851 -10533.851 -10667.325 -10667.325 258.21302 258.21302 67799.278 67799.278 -79.089273 -79.089273 36000 -10538.469 -10538.469 -10668.261 -10668.261 251.09099 251.09099 67801.67 67801.67 -208.26697 -208.26697 Loop time of 39.4304 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.953 hours/ns, 25.361 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.857 | 38.857 | 38.857 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11197 | 0.11197 | 0.11197 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42041 | 0.42041 | 0.42041 | 0.0 | 1.07 Other | | 0.0412 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898748 ave 898748 max 898748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898748 Ave neighs/atom = 224.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.094643307729, Press = 0.867138992671367 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 -10538.469 -10538.469 -10668.261 -10668.261 251.09099 251.09099 67801.67 67801.67 -208.26697 -208.26697 37000 -10538.025 -10538.025 -10669.316 -10669.316 253.9929 253.9929 67792.123 67792.123 -222.04975 -222.04975 Loop time of 40.2852 on 1 procs for 1000 steps with 4000 atoms Performance: 2.145 ns/day, 11.190 hours/ns, 24.823 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.787 | 39.787 | 39.787 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17345 | 0.17345 | 0.17345 | 0.0 | 0.43 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.30405 | 0.30405 | 0.30405 | 0.0 | 0.75 Other | | 0.02093 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898912 ave 898912 max 898912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898912 Ave neighs/atom = 224.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.105893812822, Press = 0.579381736652277 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 -10538.025 -10538.025 -10669.316 -10669.316 253.9929 253.9929 67792.123 67792.123 -222.04975 -222.04975 38000 -10539.917 -10539.917 -10667.833 -10667.833 247.46183 247.46183 67788.655 67788.655 -139.92896 -139.92896 Loop time of 40.7032 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.306 hours/ns, 24.568 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 | 40.299 | 40.299 | 40.299 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11164 | 0.11164 | 0.11164 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26139 | 0.26139 | 0.26139 | 0.0 | 0.64 Other | | 0.03085 | | | 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: 898716 ave 898716 max 898716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898716 Ave neighs/atom = 224.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.060640983502, Press = 0.720704693549929 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 -10539.917 -10539.917 -10667.833 -10667.833 247.46183 247.46183 67788.655 67788.655 -139.92896 -139.92896 39000 -10537.254 -10537.254 -10667.833 -10667.833 252.61348 252.61348 67823.657 67823.657 -447.16342 -447.16342 Loop time of 38.5848 on 1 procs for 1000 steps with 4000 atoms Performance: 2.239 ns/day, 10.718 hours/ns, 25.917 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.13 | 38.13 | 38.13 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072271 | 0.072271 | 0.072271 | 0.0 | 0.19 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.33208 | 0.33208 | 0.33208 | 0.0 | 0.86 Other | | 0.05088 | | | 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: 898776 ave 898776 max 898776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898776 Ave neighs/atom = 224.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.046169756654, Press = 0.608699729760343 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 -10537.254 -10537.254 -10667.833 -10667.833 252.61348 252.61348 67823.657 67823.657 -447.16342 -447.16342 40000 -10536.245 -10536.245 -10666.175 -10666.175 251.35891 251.35891 67908.919 67908.919 -1236.0698 -1236.0698 Loop time of 40.6152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.282 hours/ns, 24.621 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 | 40.221 | 40.221 | 40.221 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092419 | 0.092419 | 0.092419 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26062 | 0.26062 | 0.26062 | 0.0 | 0.64 Other | | 0.04073 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898346 ave 898346 max 898346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898346 Ave neighs/atom = 224.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.018646869891, Press = 1.06749319158699 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 -10536.245 -10536.245 -10666.175 -10666.175 251.35891 251.35891 67908.919 67908.919 -1236.0698 -1236.0698 41000 -10536.547 -10536.547 -10665.944 -10665.944 250.32612 250.32612 67895.032 67895.032 -1100.556 -1100.556 Loop time of 39.3408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.196 ns/day, 10.928 hours/ns, 25.419 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 | 38.706 | 38.706 | 38.706 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17158 | 0.17158 | 0.17158 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36287 | 0.36287 | 0.36287 | 0.0 | 0.92 Other | | 0.1008 | | | 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: 898046 ave 898046 max 898046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898046 Ave neighs/atom = 224.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.020016659211, Press = 0.786711546193223 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 -10536.547 -10536.547 -10665.944 -10665.944 250.32612 250.32612 67895.032 67895.032 -1100.556 -1100.556 42000 -10535.259 -10535.259 -10665.071 -10665.071 251.12986 251.12986 67863.006 67863.006 -718.646 -718.646 Loop time of 40.1935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.165 hours/ns, 24.880 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.57 | 39.57 | 39.57 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18262 | 0.18262 | 0.18262 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40033 | 0.40033 | 0.40033 | 0.0 | 1.00 Other | | 0.04087 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898088 ave 898088 max 898088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898088 Ave neighs/atom = 224.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.001951216893, Press = 0.683334687785313 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 -10535.259 -10535.259 -10665.071 -10665.071 251.12986 251.12986 67863.006 67863.006 -718.646 -718.646 43000 -10535.824 -10535.824 -10668.225 -10668.225 256.13831 256.13831 67818.718 67818.718 -412.56846 -412.56846 Loop time of 39.4812 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.967 hours/ns, 25.328 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.828 | 38.828 | 38.828 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15187 | 0.15187 | 0.15187 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42084 | 0.42084 | 0.42084 | 0.0 | 1.07 Other | | 0.08098 | | | 0.21 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: 898224 ave 898224 max 898224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898224 Ave neighs/atom = 224.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.990446633975, Press = 0.445235269696951 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 -10535.824 -10535.824 -10668.225 -10668.225 256.13831 256.13831 67818.718 67818.718 -412.56846 -412.56846 44000 -10533 -10533 -10662.329 -10662.329 250.19649 250.19649 67861.331 67861.331 -553.02086 -553.02086 Loop time of 38.553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.709 hours/ns, 25.938 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 | 38.02 | 38.02 | 38.02 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10195 | 0.10195 | 0.10195 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34991 | 0.34991 | 0.34991 | 0.0 | 0.91 Other | | 0.08101 | | | 0.21 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: 898456 ave 898456 max 898456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898456 Ave neighs/atom = 224.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.972766246173, Press = 0.307402975269024 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 -10533 -10533 -10662.329 -10662.329 250.19649 250.19649 67861.331 67861.331 -553.02086 -553.02086 45000 -10537.17 -10537.17 -10667.177 -10667.177 251.50676 251.50676 67986.415 67986.415 -2073.504 -2073.504 Loop time of 38.0567 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.571 hours/ns, 26.277 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.542 | 37.542 | 37.542 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11486 | 0.11486 | 0.11486 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35935 | 0.35935 | 0.35935 | 0.0 | 0.94 Other | | 0.04079 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898628 ave 898628 max 898628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898628 Ave neighs/atom = 224.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.007436536336, Press = 0.39554441056256 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 -10537.17 -10537.17 -10667.177 -10667.177 251.50676 251.50676 67986.415 67986.415 -2073.504 -2073.504 46000 -10533.036 -10533.036 -10664.094 -10664.094 253.53963 253.53963 67912.843 67912.843 -1144.2853 -1144.2853 Loop time of 38.0574 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.571 hours/ns, 26.276 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.643 | 37.643 | 37.643 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092355 | 0.092355 | 0.092355 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26143 | 0.26143 | 0.26143 | 0.0 | 0.69 Other | | 0.06102 | | | 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: 897698 ave 897698 max 897698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897698 Ave neighs/atom = 224.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.032799040764, Press = 0.314993186133695 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 -10533.036 -10533.036 -10664.094 -10664.094 253.53963 253.53963 67912.843 67912.843 -1144.2853 -1144.2853 47000 -10538.291 -10538.291 -10666.798 -10666.798 248.60583 248.60583 67852.933 67852.933 -747.40277 -747.40277 Loop time of 37.8504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.514 hours/ns, 26.420 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.377 | 37.377 | 37.377 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071913 | 0.071913 | 0.071913 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36044 | 0.36044 | 0.36044 | 0.0 | 0.95 Other | | 0.04104 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897944 ave 897944 max 897944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897944 Ave neighs/atom = 224.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.035186740071, Press = 0.281265058040663 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 -10538.291 -10538.291 -10666.798 -10666.798 248.60583 248.60583 67852.933 67852.933 -747.40277 -747.40277 48000 -10535.136 -10535.136 -10665.566 -10665.566 252.32481 252.32481 67858.742 67858.742 -613.35003 -613.35003 Loop time of 35.1587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.457 ns/day, 9.766 hours/ns, 28.442 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.756 | 34.756 | 34.756 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091875 | 0.091875 | 0.091875 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21946 | 0.21946 | 0.21946 | 0.0 | 0.62 Other | | 0.09085 | | | 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: 898328 ave 898328 max 898328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898328 Ave neighs/atom = 224.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.010591440601, Press = 0.276277863035577 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 -10535.136 -10535.136 -10665.566 -10665.566 252.32481 252.32481 67858.742 67858.742 -613.35003 -613.35003 49000 -10540.489 -10540.489 -10668.11 -10668.11 246.89095 246.89095 67843.159 67843.159 -671.84667 -671.84667 Loop time of 34.8676 on 1 procs for 1000 steps with 4000 atoms Performance: 2.478 ns/day, 9.685 hours/ns, 28.680 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 | 34.452 | 34.452 | 34.452 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092486 | 0.092486 | 0.092486 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30158 | 0.30158 | 0.30158 | 0.0 | 0.86 Other | | 0.02125 | | | 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: 898452 ave 898452 max 898452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898452 Ave neighs/atom = 224.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.004453161756, Press = 0.237167721130315 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 -10540.489 -10540.489 -10668.11 -10668.11 246.89095 246.89095 67843.159 67843.159 -671.84667 -671.84667 50000 -10535.212 -10535.212 -10667.104 -10667.104 255.15402 255.15402 67886.009 67886.009 -1032.4042 -1032.4042 Loop time of 34.722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.645 hours/ns, 28.800 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.201 | 34.201 | 34.201 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091522 | 0.091522 | 0.091522 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.389 | 0.389 | 0.389 | 0.0 | 1.12 Other | | 0.04085 | | | 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: 898364 ave 898364 max 898364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898364 Ave neighs/atom = 224.591 Neighbor list builds = 0 Dangerous builds = 0 67784.4535216356 LAMMPS calculation completed