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 = 5.43356 5.43356 5.43356 Created orthogonal box = (0 0 0) to (54.3356 54.3356 54.3356) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.0230269 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 160418.124008228 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 = 5.20569 ghost atom cutoff = 5.20569 binsize = 2.60285, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.20569 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) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36716.217 -36716.217 -37039.999 -37039.999 313.15 313.15 160418.12 160418.12 2155.8526 2155.8526 1000 -36339.404 -36339.404 -36674.79 -36674.79 324.37261 324.37261 161387.06 161387.06 679.43002 679.43002 Loop time of 114.288 on 1 procs for 1000 steps with 8000 atoms Performance: 0.756 ns/day, 31.747 hours/ns, 8.750 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.38 | 113.38 | 113.38 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12486 | 0.12486 | 0.12486 | 0.0 | 0.11 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.72068 | 0.72068 | 0.72068 | 0.0 | 0.63 Other | | 0.06449 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36339.404 -36339.404 -36674.79 -36674.79 324.37261 324.37261 161387.06 161387.06 679.43002 679.43002 2000 -36376.848 -36376.848 -36697.574 -36697.574 310.19407 310.19407 161412.69 161412.69 179.12574 179.12574 Loop time of 116.966 on 1 procs for 1000 steps with 8000 atoms Performance: 0.739 ns/day, 32.491 hours/ns, 8.549 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.15 | 116.15 | 116.15 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1437 | 0.1437 | 0.1437 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.61092 | 0.61092 | 0.61092 | 0.0 | 0.52 Other | | 0.06432 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224114 ave 224114 max 22424078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224078 Ave neighs/atom = 28.0098 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) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36423.274 -36423.274 -36725.713 -36725.713 292.50746 292.50746 161390.63 161390.63 -100.77811 -100.77811 3000 -36398.475 -36398.475 -36703.343 -36703.343 294.85681 294.85681 161434.61 161434.61 -280.57508 -280.57508 Loop time of 118.513 on 1 procs for 1000 steps with 8000 atoms Performance: 0.729 ns/day, 32.920 hours/ns, 8.438 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 | 117.65 | 117.65 | 117.65 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083467 | 0.083467 | 0.083467 | 0.0 | 0.07 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.68783 | 0.68783 | 0.68783 | 0.0 | 0.58 Other | | 0.09402 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224042 ave 224042 max 224042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224042 Ave neighs/atom = 28.0053 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) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36398.475 -36398.475 -36703.343 -36703.343 294.85681 294.85681 161434.61 161434.61 -280.57508 -280.57508 4000 -36419.95 -36419.95 -36723.095 -36723.095 293.19072 293.19072 161399.04 161399.04 -133.03332 -133.03332 Loop time of 117.852 on 1 procs for 1000 steps with 8000 atoms Performance: 0.733 ns/day, 32.737 hours/ns, 8.485 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 | 116.92 | 116.92 | 116.92 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063727 | 0.063727 | 0.063727 | 0.0 | 0.05 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.79326 | 0.79326 | 0.79326 | 0.0 | 0.67 Other | | 0.07463 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224092 ave 224092 max 224092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224092 Ave neighs/atom = 28.0115 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) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36419.95 -36419.95 -36723.095 -36723.095 293.19072 293.19072 161399.04 161399.04 -133.03332 -133.03332 5000 -36408.742 -36408.742 -36711.63 -36711.63 292.94217 292.94217 161425.62 161425.62 -215.26238 -215.26238 Loop time of 117.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.737 ns/day, 32.556 hours/ns, 8.532 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 | 116.41 | 116.41 | 116.41 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12396 | 0.12396 | 0.12396 | 0.0 | 0.11 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.5344 | 0.5344 | 0.5344 | 0.0 | 0.46 Other | | 0.1347 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224078 ave 224078 max 224078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224078 Ave neighs/atom = 28.0098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 297.134859596358, Press = -93.3266015754548 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36408.742 -36408.742 -36711.63 -36711.63 292.94217 292.94217 161425.62 161425.62 -215.26238 -215.26238 6000 -36415.28 -36415.28 -36716.994 -36716.994 291.80601 291.80601 161412.87 161412.87 -163.30143 -163.30143 Loop time of 112.154 on 1 procs for 1000 steps with 8000 atoms Performance: 0.770 ns/day, 31.154 hours/ns, 8.916 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.24 | 111.24 | 111.24 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094369 | 0.094369 | 0.094369 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.76589 | 0.76589 | 0.76589 | 0.0 | 0.68 Other | | 0.05044 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224080 ave 224080 max 224080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224080 Ave neighs/atom = 28.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.193299336068, Press = -13.4772934099549 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36415.28 -36415.28 -36716.994 -36716.994 291.80601 291.80601 161412.87 161412.87 -163.30143 -163.30143 7000 -36408.166 -36408.166 -36712.815 -36712.815 294.64463 294.64463 161372.29 161372.29 92.970053 92.970053 Loop time of 128.072 on 1 procs for 1000 steps with 8000 atoms Performance: 0.675 ns/day, 35.575 hours/ns, 7.808 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.11 | 127.11 | 127.11 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13483 | 0.13483 | 0.13483 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.72718 | 0.72718 | 0.72718 | 0.0 | 0.57 Other | | 0.1038 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224060 ave 224060 max 224060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224060 Ave neighs/atom = 28.0075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.353130264389, Press = -7.16997546492488 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36408.166 -36408.166 -36712.815 -36712.815 294.64463 294.64463 161372.29 161372.29 92.970053 92.970053 8000 -36412.836 -36412.836 -36719.185 -36719.185 296.28936 296.28936 161289.3 161289.3 490.37439 490.37439 Loop time of 128.552 on 1 procs for 1000 steps with 8000 atoms Performance: 0.672 ns/day, 35.709 hours/ns, 7.779 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 | 127.77 | 127.77 | 127.77 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083038 | 0.083038 | 0.083038 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.64239 | 0.64239 | 0.64239 | 0.0 | 0.50 Other | | 0.05437 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224076 ave 224076 max 224076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224076 Ave neighs/atom = 28.0095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.15068676151, Press = -4.27076208614231 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36412.836 -36412.836 -36719.185 -36719.185 296.28936 296.28936 161289.3 161289.3 490.37439 490.37439 9000 -36410.76 -36410.76 -36716.927 -36716.927 296.11318 296.11318 161270.99 161270.99 723.33133 723.33133 Loop time of 124.383 on 1 procs for 1000 steps with 8000 atoms Performance: 0.695 ns/day, 34.551 hours/ns, 8.040 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.63 | 123.63 | 123.63 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10302 | 0.10302 | 0.10302 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.61258 | 0.61258 | 0.61258 | 0.0 | 0.49 Other | | 0.03387 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224074 ave 224074 max 224074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224074 Ave neighs/atom = 28.0093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.269589000547, Press = -2.01549962450526 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36410.76 -36410.76 -36716.927 -36716.927 296.11318 296.11318 161270.99 161270.99 723.33133 723.33133 10000 -36412.576 -36412.576 -36717.345 -36717.345 294.76148 294.76148 161236.81 161236.81 845.29256 845.29256 Loop time of 120.858 on 1 procs for 1000 steps with 8000 atoms Performance: 0.715 ns/day, 33.572 hours/ns, 8.274 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 | 119.91 | 119.91 | 119.91 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.10 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.75488 | 0.75488 | 0.75488 | 0.0 | 0.62 Other | | 0.07387 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224060 ave 224060 max 224060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224060 Ave neighs/atom = 28.0075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.145983305545, Press = 1.05866773218113 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36412.576 -36412.576 -36717.345 -36717.345 294.76148 294.76148 161236.81 161236.81 845.29256 845.29256 11000 -36416.659 -36416.659 -36720.065 -36720.065 293.44286 293.44286 161255.88 161255.88 770.09232 770.09232 Loop time of 107.512 on 1 procs for 1000 steps with 8000 atoms Performance: 0.804 ns/day, 29.865 hours/ns, 9.301 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.48 | 106.48 | 106.48 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14356 | 0.14356 | 0.14356 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.81067 | 0.81067 | 0.81067 | 0.0 | 0.75 Other | | 0.07456 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224082 ave 224082 max 224082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224082 Ave neighs/atom = 28.0102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.220252254997, Press = 5.27485173962145 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36416.659 -36416.659 -36720.065 -36720.065 293.44286 293.44286 161255.88 161255.88 770.09232 770.09232 12000 -36402.665 -36402.665 -36709.899 -36709.899 297.14554 297.14554 161381.31 161381.31 56.851626 56.851626 Loop time of 98.3616 on 1 procs for 1000 steps with 8000 atoms Performance: 0.878 ns/day, 27.323 hours/ns, 10.167 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.6 | 97.6 | 97.6 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083009 | 0.083009 | 0.083009 | 0.0 | Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.62789 | 0.62789 | 0.62789 | 0.0 | 0.63 Other | | 0.05192 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224092 ave 224092 max 224092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224092 Ave neighs/atom = 28.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.133993403629, Press = -1.17901912820045 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36364.497 -36364.497 -36689.603 -36689.603 314.4309 314.4309 161426.3 161426.3 218.69621 218.69621 13000 -36372.075 -36372.075 -36692.814 -36692.814 310.20701 310.20701 161433.85 161433.85 88.62761 88.62761 Loop time of 103.591 on 1 procs for 1000 steps with 8000 atoms Performance: 0.834 ns/day, 28.775 hours/ns, 9.653 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 | 102.79 | 102.79 | 102.79 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063791 | 0.063791 | 0.063791 | 0.0 | 0.06 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.68403 | 0.68403 | 0.68403 | 0.0 | 0.66 Other | | 0.05422 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224096 ave 224096 max 224096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224096 Ave neighs/atom = 28.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.970096450768, Press = -1.47470050745257 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36372.075 -36372.075 -36692.814 -36692.814 310.20701 310.20701 161433.85 161433.85 88.62761 88.62761 14000 -36356.549 -36356.549 -36685.265 -36685.265 317.92172 317.92172 161471.81 161471.81 -35.953837 -35.953837 Loop time of 97.2804 on 1 procs for 1000 steps with 8000 atoms Performance: 0.888 ns/day, 27.022 hours/ns, 10.280 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.576 | 96.576 | 96.576 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11429 | 0.11429 | 0.11429 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.55503 | 0.55503 | 0.55503 | 0.0 | 0.57 Other | | 0.03498 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224086 ave 224086 max 224086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224086 Ave neighs/atom = 28.0108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.049489222476, Press = -1.07453624278763 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step p : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36507.885 -36507.885 -36767.612 -36767.612 251.19832 251.19832 161193.16 161193.16 368.20923 368.20923 15000 -36499.31 -36499.31 -36763.813 -36763.813 255.81733 255.81733 161297.8 161297.8 -260.71783 -260.71783 Loop time of 98.5992 on 1 procs for 1000 steps with 8000 atoms Performance: 0.876 ns/day, 27.389 hours/ns, 10.142 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.955 | 97.955 | 97.955 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072948 | 0.072948 | 0.072948 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51627 | 0.51627 | 0.51627 | 0.0 | 0.52 Other | | 0.05493 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224026 ave 224026 max 224026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224026 Ave neighs/atom = 28.0033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.233744403444, Press = -1.98256866714308 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36499.31 -36499.31 -36763.813 -36763.813 255.81733 255.81733 161297.8 161297.8 -260.71783 -260.71783 16000 -36501.076 -36501.076 -36761.251 -36761.251 251.63221 251.63221 161206.51 161206.51 239.73496 239.73496 Loop time of 97.0851 on 1 procs for 1000 steps with 8000 atoms Performance: 0.890 ns/day, 26.968 hours/ns, 10.300 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.329 | 96.329 | 96.329 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084248 | 0.084248 | 0.084248 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.63696 | 0.63696 | 0.63696 | 0.0 | 0.66 Other | | 0.03463 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224036 ave 224036 max 224036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224036 Ave neighs/atom = 28.0045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.224899042265, Press = 0.264178867655565 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36501.076 -36501.076 -36761.251 -36761.251 251.63221 251.63221 161206.51 161206.51 239.73496 239.73496 17000 -36497.159 -36497.159 -36760.143 -36760.143 254.34841 254.34841 161274.43 161274.43 -92.493389 -92.493389 Loop time of 97.2571 on 1 procs for 1000 steps with 8000 atoms Performance: 0.888 ns/day, 27.016 hours/ns, 10.282 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.449 | 96.449 | 96.449 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094569 | 0.094569 | 0.094569 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.59875 | 0.59875 | 0.59875 | 0.0 | 0.62 Other | | 0.1152 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224028 ave 224028 max 224028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224028 Ave neighs/atom = 28.0035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.201060487228, Press = -3.70677154342863 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36497.159 -36497.159 -36760.143 -36760.143 254.34841 254.34841 161274.43 161274.43 -92.493389 -92.493389 18000 -36506.705 -36506.705 -36765.698 -36765.698 250.48835 250.48835 161304.17 161304.17 -358.15646 -358.15646 Loop time of 102.206 on 1 procs for 1000 steps with 8000 atoms Performance: 0.845 ns/day, 28.391 hours/ns, 9.784 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.37 | 101.37 | 101.37 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.66653 | 0.66653 | 0.66653 | 0.0 | 0.65 Other | | 0.03443 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224026 ave 224026 max 224026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224026 Ave neighs/atom = 28.0033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.189014353205, Press = 0.375229567542124 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36506.705 -36506.705 -36765.698 -36765.698 250.48835 250.48835 161304.17 161304.17 -358.15646 -358.15646 19000 -36498.283 -36498.283 -36763.71 -36763.71 256.7111 256.7111 161201.15 161201.15 298.31316 298.31316 Loop time of 114.616 on 1 procs for 1000 steps with 8000 atoms Performance: 0.754 ns/day, 31.838 hours/ns, 8.725 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 | 113.59 | 113.59 | 113.59 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10352 | 0.10352 | 0.10352 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.83069 | 0.83069 | 0.83069 | 0.0 | 0.72 Other | | 0.09392 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224020 ave 224020 max 224020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224020 Ave neighs/atom = 28.0025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.128977864595, Press = -1.43167471369689 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36498.283 -36498.283 -36763.71 -36763.71 256.7111 256.7111 161201.15 161201.15 298.31316 298.31316 20000 -36510.621 -36510.621 -36766.713 -36766.713 247.68222 247.68222 161316.66 161316.66 -503.32015 -503.32015 Loop time of 119.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.724 ns/day, 33.158 hours/ns, 8.377 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 | 118.55 | 118.55 | 118.55 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083081 | 0.083081 | 0.083081 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.68045 | 0.68045 | 0.68045 | 0.0 | 0.57 Other | | 0.05419 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224030 ave 224030 max 224030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224030 Ave neighs/atom = 28.0038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.083494727829, Press = -0.58799475238312 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36510.621 -36510.621 -36766.713 -36766.713 247.68222 247.68222 161316.66 161316.66 -503.32015 -503.32015 21000 -36501.05 -36501.05 -36763.03 -36763.03 253.37721 253.37721 161131.17 161131.17 765.95585 765.95585 Loop time of 136.286 on 1 procs for 1000 steps with 8000 atoms Performance: 0.634 ns/day, 37.857 hours/ns, 7.338 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.22 | 135.22 | 135.22 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082902 | 0.082902 | 0.082902 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.91242 | 0.91242 | 0.91242 | 0.0 | 0.67 Other | | 0.07221 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224028 ave 224028 max 224028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224028 Ave neighs/atom = 28.0035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.036251963523, Press = -0.548606195221822 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36501.05 -36501.05 -36763.03 -36763.03 253.37721 253.37721 161131.17 161131.17 765.95585 765.95585 22000 -36504.276 -36504.276 -36765.243 -36765.243 252.3977 252.3977 161383.14 161383.14 -865.52268 -865.52268 Loop time of 135.688 on 1 procs for 1000 steps with 8000 atoms Performance: 0.637 ns/day, 37.691 hours/ns, 7.370 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 | 134.7 | 134.7 | 134.7 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10192 | 0.10192 | 0.10192 | 0.0 | 0.08 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.79522 | 0.79522 | 0.79522 | 0.0 | 0.59 Other | | 0.09352 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224038 ave 224038 max 224038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224038 Ave neighs/atom = 28.0048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.010090234635, Press = -1.47313512094738 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36504.276 -36504.276 -36765.243 -36765.243 252.3977 252.3977 161383.14 161383.14 -865.52268 -865.52268 23000 -36501.188 -36501.188 -36764.604 -36764.604 254.76611 254.76611 161147.83 161147.83 668.0737 668.0737 Loop time of 133.734 on 1 procs for 1000 steps with 8000 atoms Performance: 0.646 ns/day, 37.148 hours/ns, 7.478 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.58 | 132.58 | 132.58 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12594 | 0.12594 | 0.12594 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.9108 | 0.9108 | 0.9108 | 0.0 | 0.68 Other | | 0.114 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224034 ave 224034 max 224034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224034 Ave neighs/atom = 28.0042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.055390340261, Press = 0.903697763647478 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36501.188 -36501.188 -36764.604 -36764.604 254.76611 254.76611 161147.83 161147.83 668.0737 668.0737 24000 -36505.588 -36505.588 -36762.529 -36762.529 248.50366 248.50366 161255.67 161255.67 -40.687773 -40.687773 Loop time of 122.125 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.924 hours/ns, 8.188 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 | 121.28 | 121.28 | 121.28 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084229 | 0.084229 | 0.084229 | 0.0 | 0.07 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.66824 | 0.66824 | 0.66824 | 0.0 | 0.55 Other | | 0.09318 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224028 ave 224028 max 224028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224028 Ave neighs/atom = 28.0035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.07638066397, Press = -1.34732667591479 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36505.588 -36505.588 -36762.529 -36762.529 248.50366 248.50366 161255.67 161255.67 -40.687773 -40.687773 25000 -36497.807 -36497.807 -36762.719 -36762.719 256.21372 256.21372 161285.22 161285.22 -175.52906 -175.52906 Loop time of 112.741 on 1 procs for 1000 steps with 8000 atoms Performance: 0.766 ns/day, 31.317 hours/ns, 8.870 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 | 112.03 | 112.03 | 112.03 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083699 | 0.083699 | 0.083699 | 0.0 | 0.07 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.55746 | 0.55746 | 0.55746 | 0.0 | 0.49 Other | | 0.07414 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224016 ave 224016 max 224016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224016 Ave neighs/atom = 28.002 Neighbor list builds = 0 Dangerous builds = 0 161253.354728247 LAMMPS calculation completed