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 = 5.67091 5.67091 5.67091 Created orthogonal box = (0 0 0) to (56.7091 56.7091 56.7091) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000461817 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 182371.698630237 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 = 11 ghost atom cutoff = 11 binsize = 5.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -5590.4468 -5590.4468 -5762.6558 -5762.6558 333.15 333.15 182371.7 182371.7 1008.5934 1008.5934 1000 -5367.0361 -5367.0361 -5546.6415 -5546.6415 347.45879 347.45879 188502.58 188502.58 -682.83536 -682.83536 Loop time of 30.1075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.363 hours/ns, 33.214 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.474 | 29.474 | 29.474 | 0.0 | 97.90 Neigh | 0.25362 | 0.25362 | 0.25362 | 0.0 | 0.84 Comm | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.40 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23897 | 0.23897 | 0.23897 | 0.0 | 0.79 Other | | 0.01885 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518942 ave 518942 max 518942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518942 Ave neighs/atom = 129.736 Neighbor list builds = 9 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -5367.0361 -5367.0361 -5546.6415 -5546.6415 347.45879 347.45879 188502.58 188502.58 -682.83536 -682.83536 2000 -5380.1325 -5380.1325 -5552.2141 -5552.2141 332.90347 332.90347 188074.89 188074.89 -11.040993 -11.040993 Loop time of 30.1474 on 1 procs for 1000 steps with 4000 atoms Performance: 2.866 ns/day, 8.374 hours/ns, 33.170 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 | 29.4 | 29.4 | 29.4 | 0.0 | 97.52 Neigh | 0.30865 | 0.30865 | 0.30865 | 0.0 | 1.02 Comm | 0.1016 | 0.1016 | 0.1016 | 0.0 | 0.34 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.3186 | 0.3186 | 0.3186 | 0.0 | 1.06 Other | | 0.01864 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 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: 518578 ave 518578 max 518578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526764 Ave neighs/atom = 131.691 Neighbor list builds = 4 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -5474.6186 -5474.6186 -5606.7527 -5606.7527 255.62242 255.62242 186386.98 186386.98 259.6655 259.6655 3000 -5478.5265 -5478.5265 -5606.7005 -5606.7005 247.96118 247.96118 186756.27 186756.27 -258.15455 -258.15455 Loop time of 28.9334 on 1 procs for 1000 steps with 4000 atoms Performance: 2.986 ns/day, 8.037 hours/ns, 34.562 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 | 28.552 | 28.552 | 28.552 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079694 | 0.079694 | 0.079694 | 0.0 | 0.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.28194 | 0.28194 | 0.28194 | 0.0 | 0.97 Other | | 0.01995 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529692 ave 529692 max 529692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529692 Ave neighs/atom = 132.423 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -5478.5265 -5478.5265 -5606.7005 -5606.7005 247.96118 247.96118 186756.27 186756.27 -258.15455 -258.15455 4000 -5469.6132 -5469.6132 -5600.5205 -5600.5205 253.24911 253.24911 186969.27 186969.27 -310.65652 -310.65652 Loop time of 28.6571 on 1 procs for 1000 steps with 4000 atoms Performance: 3.015 ns/day, 7.960 hours/ns, 34.895 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 | 28.128 | 28.128 | 28.128 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099315 | 0.099315 | 0.099315 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.37406 | 0.37406 | 0.37406 | 0.0 | 1.31 Other | | 0.05607 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528464 ave 528464 max 528464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528464 Ave neighs/atom = 132.116 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -5469.6132 -5469.6132 -5600.5205 -5600.5205 253.24911 253.24911 186969.27 186969.27 -310.65652 -310.65652 5000 -5474.7863 -5474.7863 -5605.9699 -5605.9699 253.78362 253.78362 186629.75 186629.75 52.712008 52.712008 Loop time of 29.9041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.889 ns/day, 8.307 hours/ns, 33.440 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.14 | 29.14 | 29.14 | 0.0 | 97.44 Neigh | 0.21056 | 0.21056 | 0.21056 | 0.0 | 0.70 Comm | 0.080916 | 0.080916 | 0.080916 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41367 | 0.41367 | 0.41367 | 0.0 | 1.38 Other | | 0.05924 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 527794 ave 527794 max 527794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527794 Ave neighs/atom = 131.948 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 251.158790181354, Press = 8.83080378309761 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -5474.7863 -5474.7863 -5605.9699 -5605.9699 253.78362 253.78362 186629.75 186629.75 52.712008 52.712008 6000 -5473.4333 -5473.4333 -5603.8785 -5603.8785 252.35518 252.35518 186399.2 186399.2 439.2503 439.2503 Loop time of 26.6377 on 1 procs for 1000 steps with 4000 atoms Performance: 3.244 ns/day, 7.399 hours/ns, 37.541 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.174 | 26.174 | 26.174 | 0.0 | 98.26 Neigh | 0.084264 | 0.084264 | 0.084264 | 0.0 | 0.32 Comm | 0.06131 | 0.06131 | 0.06131 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28277 | 0.28277 | 0.28277 | 0.0 | 1.06 Other | | 0.03554 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528986 ave 528986 max 528986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528986 Ave neighs/atom = 132.246 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.816067533286, Press = 0.86142891019859 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -5473.4333 -5473.4333 -5603.8785 -5603.8785 252.35518 252.35518 186399.2 186399.2 439.2503 439.2503 7000 -5470.8144 -5470.8144 -5603.8366 -5603.8366 257.34036 257.34036 186691.31 186691.31 -84.860148 -84.860148 Loop time of 25.0698 on 1 procs for 1000 steps with 4000 atoms Performance: 3.446 ns/day, 6.964 hours/ns, 39.889 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.731 | 24.731 | 24.731 | 0.0 | 98.65 Neigh | 0.01648 | 0.01648 | 0.01648 | 0.0 | 0.07 Comm | 0.060699 | 0.060699 | 0.060699 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24179 | 0.24179 | 0.24179 | 0.0 | 0.96 Other | | 0.01981 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528400 ave 528400 max 528400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528400 Ave neighs/atom = 132.1 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.110181538185, Press = 2.7404218107785 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -5470.8144 -5470.8144 -5603.8366 -5603.8366 257.34036 257.34036 186691.31 186691.31 -84.860148 -84.860148 8000 -5473.1357 -5473.1357 -5603.3176 -5603.3176 251.84574 251.84574 186535.49 186535.49 271.84187 271.84187 Loop time of 24.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 3.525 ns/day, 6.809 hours/ns, 40.794 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.112 | 24.112 | 24.112 | 0.0 | 98.36 Neigh | 0.036827 | 0.036827 | 0.036827 | 0.0 | 0.15 Comm | 0.040741 | 0.040741 | 0.040741 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30434 | 0.30434 | 0.30434 | 0.0 | 1.24 Other | | 0.01954 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528302 ave 528302 max 528302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528302 Ave neighs/atom = 132.076 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.174734947583, Press = 3.39266440643348 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -5473.1357 -5473.1357 -5603.3176 -5603.3176 251.84574 251.84574 186535.49 186535.49 271.84187 271.84187 9000 -5472.7462 -5472.7462 -5604.1139 -5604.1139 254.13976 254.13976 186698.61 186698.61 28.395368 28.395368 Loop time of 24.9257 on 1 procs for 1000 steps with 4000 atoms Performance: 3.466 ns/day, 6.924 hours/ns, 40.119 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.487 | 24.487 | 24.487 | 0.0 | 98.24 Neigh | 0.19639 | 0.19639 | 0.19639 | 0.0 | 0.79 Comm | 0.041083 | 0.041083 | 0.041083 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18163 | 0.18163 | 0.18163 | 0.0 | 0.73 Other | | 0.01948 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 527986 ave 527986 max 527986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527986 Ave neighs/atom = 131.996 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.046005831453, Press = 0.681369329584888 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -5472.7462 -5472.7462 -5604.1139 -5604.1139 254.13976 254.13976 186698..61 188135.61 -250.63259 -250.63259 10000 -5403.6319 -5403.6319 -5566.7599 -5566.7599 315.58216 315.58216 187552.46 187552.46 380.40428 380.40428 Loop time of 33.641 on 1 procs for 1000 steps with 4000 atoms Performance: 2.568 ns/day, 9.345 hours/ns, 29.726 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 | 32.808 | 32.808 | 32.808 | 0.0 | 97.52 Neigh | 0.32425 | 0.32425 | 0.32425 | 0.0 | 0.96 Comm | 0.09925 | 0.09925 | 0.09925 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37038 | 0.37038 | 0.37038 | 0.0 | 1.10 Other | | 0.03889 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 522296 ave 522296 max 522296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522296 Ave neighs/atom = 130.574 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.093802168713, Press = 0.719270863429725 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -5403.6319 -5403.6319 -5566.7599 -5566.7599 315.58216 315.58216 187552.46 187552.46 380.40428 380.40428 11000 -5401.5491 -5401.5491 -5563.6861 -5563.6861 313.66516 313.66516 187778.72 187778.72 312.16744 312.16744 Loop time of 34.725 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.646 hours/ns, 28.798 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 | 33.922 | 33.922 | 33.922 | 0.0 | 97.69 Neigh | 0.2738 | 0.2738 | 0.2738 | 0.0 | 0.79 Comm | 0.10755 | 0.10755 | 0.10755 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36309 | 0.36309 | 0.36309 | 0.0 | 1.05 Other | | 0.05884 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520806 ave 520806 max 520806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520806 Ave neighs/atom = 130.202 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.052191648642, Press = -1.04097894788546 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -5401.5491 -5401.5491 -5563.6861 -5563.6861 313.66516 313.66516 187778.72 187778.72 312.16744 312.16744 12000 -5396.3656 -5396.3656 -5561.2213 -5561.2213 318.92453 318.92453 188086.24 188086.24 -209.20255 -209.20255 Loop time of 34.8022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.483 ns/day, 9.667 hours/ns, 28.734 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.897 | 33.897 | 33.897 | 0.0 | 97.40 Neigh | 0.32325 | 0.32325 | 0.32325 | 0.0 | 0.93 Comm | 0.12075 | 0.12075 | 0.12075 | 0.0 | 0.35 Output |ut | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27128 | 0.27128 | 0.27128 | 0.0 | 0.79 Other | | 0.09889 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 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: 525590 ave 525590 max 525590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525590 Ave neighs/atom = 131.398 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 272.767466629017, Press = 0.302431269211989 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -5452.7635 -5452.7635 -5591.056 -5591.056 267.5362 267.5362 187212.51 187212.51 -186.13714 -186.13714 13000 -5451.5066 -5451.5066 -5589.3139 -5589.3139 266.59772 266.59772 187133.86 187133.86 61.35605 61.35605 Loop time of 33.4415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.584 ns/day, 9.289 hours/ns, 29.903 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 | 32.78 | 32.78 | 32.78 | 0.0 | 98.02 Neigh | 0.17599 | 0.17599 | 0.17599 | 0.0 | 0.53 Comm | 0.10037 | 0.10037 | 0.10037 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34599 | 0.34599 | 0.34599 | 0.0 | 1.03 Other | | 0.03889 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526116 ave 526116 max 526116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526116 Ave neighs/atom = 131.529 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 272.767796853075, Press = 0.525098197191697 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -5451.5066 -5451.5066 -5589.3139 -5589.3139 266.59772 266.59772 187133.86 187133.86 61.35605 61.35605 14000 -5445.3892 -5445.3892 -5586.2793 -5586.2793 272.5613 272.5613 187177.39 187177.39 155.59285 155.59285 Loop time of 33.377 on 1 procs for 1000 steps with 4000 atoms Performance: 2.589 ns/day, 9.271 hours/ns, 29.961 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 | 32.694 | 32.694 | 32.694 | 0.0 | 97.95 Neigh | 0.20917 | 0.20917 | 0.20917 | 0.0 | 0.63 Comm | 0.11118 | 0.11118 | 0.11118 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32007 | 0.32007 | 0.32007 | 0.0 | 0.96 Other | | 0.04271 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525666 ave 525666 max 525666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525666 Ave neighs/atom = 131.417 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.678140318039, Press = -0.373204907580337 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -5445.3892 -5445.3892 -5586.2793 -5586.2793 272.5613 272.5613 187177.39 187177.39 155.59285 155.59285 15000 -5449.3924 -5449.3924 -5589.5032 -5589.5032 271.05367 271.05367 187242.98 187242.98 -94.691862 -94.691862 Loop time of 32.2007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.945 hours/ns, 31.055 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.444 | 31.444 | 31.444 | 0.0 | 97.65 Neigh | 0.23512 | 0.23512 | 0.23512 | 0.0 | 0.73 Comm | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38172 | 0.38172 | 0.38172 | 0.0 | 1.19 Other | | 0.01879 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525408 ave 525408 max 525408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525408 Ave neighs/atom = 131.352 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.74425607221, Press = -1.75636555381372 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -5449.3924 -5449.3924 -5589.5032 -5589.5032 271.05367 271.05367 187242.98 187242.98 -94.691862 -94.691862 16000 -5450.1449 -5450.1449 -5590.6005 -5590.6005 271.72088 271.72088 187088.75 187088.75 -8.7563213 -8.7563213 Loop time of 31.4502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.736 hours/ns, 31.796 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.743 | 30.743 | 30.743 | 0.0 | 97.75 Neigh | 0.22536 | 0.22536 | 0.22536 | 0.0 | 0.72 Comm | 0.060465 | 0.060465 | 0.060465 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38192 | 0.38192 | 0.38192 | 0.0 | 1.21 Other | | 0.03899 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 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: 525738 ave 525738 max 525738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525738 Ave neighs/atom = 131.435 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.74878010163, Press = 0.00574073860964779 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -5450.1449 -5450.1449 -5590.6005 -5590.6005 271.72088 271.72088 187088.75 187088.75 -8.7563213 -8.7563213 17000 -5448.2927 -5448.2927 -5590.5147 -5590.5147 275.13799 275.13799 187114.11 187114.11 36.846666 36.846666 Loop time of 32.9036 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.140 hours/ns, 30.392 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.035 | 32.035 | 32.035 | 0.0 | 97.36 Neigh | 0.29659 | 0.29659 | 0.29659 | 0.0 | 0.90 Comm | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37217 | 0.37217 | 0.37217 | 0.0 | 1.13 Other | | 0.07902 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 526118 ave 526118 max 526118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526118 Ave neighs/atom = 131.53 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.773174021524, Press = 0.539149861195553 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -5448.2927 -5448.2927 -5590.5147 -5590.5147 275.13799 275.13799 187114.11 187114.11 36.846666 36.846666 18000 -5450.1594 -5450.1594 -5589.2473 -5589.2473 269.07492 269.07492 187239.85 187239.85 -187.80898 -187.80898 Loop time of 31.8784 on 1 procs for 1000 steps with 4000 atoms Performance: 2.710 ns/day, 8.855 hours/ns, 31.369 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.064 | 31.064 | 31.064 | 0.0 | 97.44 Neigh | 0.2826 | 0.2826 | 0.2826 | 0.0 | 0.89 Comm | 0.06071 | 0.06071 | 0.06071 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43261 | 0.43261 | 0.43261 | 0.0 | 1.36 Other | | 0.03857 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527018 ave 527018 max 527018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527018 Ave neighs/atom = 131.755 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.705679345532, Press = 0.425740929007388 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -5450.1594 -5450.1594 -5589.2473 -5589.2473 269.07492 269.07492 187239.85 187239.85 -187.80898 -187.80898 19000 -5449.1078 -5449.1078 -5589.8979 -5589.8979 272.36804 272.36804 187168.22 187168.22 -84.597742 -84.597742 Loop time of 31.3515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.756 ns/day, 8.709 hours/ns, 31.896 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.628 | 30.628 | 30.628 | 0.0 | 97.69 Neigh | 0.25091 | 0.25091 | 0.25091 | 0.0 | 0.80 Comm | 0.040812 | 0.040812 | 0.040812 | 0.0 | 0.13 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3928 | 0.3928 | 0.3928 | 0.0 | 1.25 Other | | 0.03905 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525342 ave 525342 max 525342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525342 Ave neighs/atom = 131.335 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.742634719066, Press = -0.474990896028149 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -5449.1078 -5449.1078 -5589.8979 -5589.8979 272.36804 272.36804 187168.22 187168.22 -84.597742 -84.597742 20000 -5451.9649 -5451.9649 -5592.5818 -5592.5818 272.03285 272.03285 187190.29 187190.29 -196.6842 -196.6842 Loop time of 30.3536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.432 hours/ns, 32.945 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.532 | 29.532 | 29.532 | 0.0 | 97.29 Neigh | 0.26269 | 0.26269 | 0.26269 | 0.0 | 0.87 Comm | 0.11985 | 0.11985 | 0.11985 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.38092 | 0.38092 | 0.38092 | 0.0 | 1.25 Other | | 0.0578 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 526286 ave 526286 max 526286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526286 Ave neighs/atom = 131.571 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.728256465544, Press = -0.177725184837905 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -5451.9649 -5451.9649 -5592.5818 -5592.5818 272.03285 272.03285 187190.29 187190.29 -196.6842 -196.6842 21000 -5444.6184 -5444.6184 -5589.645 -5589.645 280.56377 280.56377 186877.17 186877.17 377.77586 377.77586 Loop time of 30.7152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.813 ns/day, 8.532 hours/ns, 32.557 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.99 | 29.99 | 29.99 | 0.0 | 97.64 Neigh | 0.23856 | 0.23856 | 0.23856 | 0.0 | 0.78 Comm | 0.08085 | 0.08085 | 0.08085 | 0.0 | 0.26 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.3729 | 0.3729 | 0.3729 | 0.0 | 1.21 Other | | 0.03269 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525128 ave 525128 max 525128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525128 Ave neighs/atom = 131.282 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.80327567568, Press = -0.209306618534638 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -5444.6184 -5444.6184 -5589.645 -5589.645 280.56377 280.56377 186877.17 186877.17 377.77586 377.77586 22000 -5451.3574 -5451.3574 -5590.6678 -5590.6678 269.50554 269.50554 187010.56 187010.56 250.16951 250.16951 Loop time of 30.9892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.788 ns/day, 8.608 hours/ns, 32.269 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.281 | 30.281 | 30.281 | 0.0 | 97.71 Neigh | 0.23669 | 0.23669 | 0.23669 | 0.0 | 0.76 Comm | 0.11175 | 0.11175 | 0.11175 | 0.0 | 0.36 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.28108 | 0.28108 | 0.28108 | 0.0 | 0.91 Other | | 0.07906 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 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: 525888 ave 525888 max 525888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525888 Ave neighs/atom = 131.472 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.805190079042, Press = -0.600149493623895 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -5451.3574 -5451.3574 -5590.6678 -5590.6678 269.50554 269.50554 187010.56 187010.56 250.16951 250.16951 23000 -5446.9573 -5446.9573 -5586.5309 -5586.5309 270.01475 270.01475 187010.11 187010.11 400.86145 400.86145 Loop time of 30.8109 on 1 procs for 1000 steps with 4000 atoms Performance: 2.804 ns/day, 8.559 hours/ns, 32.456 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.146 | 30.146 | 30.146 | 0.0 | 97.84 Neigh | 0.25851 | 0.25851 | 0.25851 | 0.0 | 0.84 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2669 | 0.2669 | 0.2669 | 0.0 | 0.87 Other | | 0.01972 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 525584 ave 525584 max 525584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525584 Ave neighs/atom = 131.396 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.821831187058, Press = -0.0992699500579871 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -5446.9573 -5446.9573 -5586.5309 -5586.5309 270.01475 270.01475 187010.11 187010.11 400.86145 400.86145 24000 -5449.9946 -5449.9946 -5590.7884 -5590.7884 272.37509 272.37509 187220.03 187220.03 -249.45962 -249.45962 Loop time of 30.9662 on 1 procs for 1000 steps with 4000 atoms Performance: 2.790 ns/day, 8.602 hours/ns, 32.293 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 | 30.221 | 30.221 | 30.221 | 0.0 | 97.59 Neigh | 0.24788 | 0.24788 | 0.24788 | 0.0 | 0.80 Comm | 0.062497 | 0.062497 | 0.062497 | 0.0 | 0.20 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.39614 | 0.39614 | 0.39614 | 0.0 | 1.28 Other | | 0.03898 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 526154 ave 526154 max 526154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526154 Ave neighs/atom = 131.538 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.81453867396, Press = -0.418649833237924 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -5449.9946 -5449.9946 -5590.7884 -5590.7884 272.37509 272.37509 187220.03 187220.03 -249.45962 -249.45962 25000 -5447.6374 -5447.6374 -5588.8693 -5588.8693 273.22269 273.22269 187180.75 187180.75 -4.1823695 -4.1823695 Loop time of 30.6289 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.508 hours/ns, 32.649 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.967 | 29.967 | 29.967 | 0.0 | 97.84 Neigh | 0.27008 | 0.27008 | 0.27008 | 0.0 | 0.88 Comm | 0.061763 | 0.061763 | 0.061763 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31038 | 0.31038 | 0.31038 | 0.0 | 1.01 Other | | 0.01916 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 525490 ave 525490 max 525490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525490 Ave neighs/atom = 131.373 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.805763358204, Press = -0.490255629873835 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -5447.6374 -5447.6374 -5588.8693 -5588.8693 273.22269 273.22269 187180.75 187180.75 -4.1823695 -4.1823695 26000 -5449.3948 -5449.3948 -5592.4313 -5592.4313 276.71385 276.71385 187298.89 187298.89 -338.7821 -338.7821 Loop time of 30.7718 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.548 hours/ns, 32.497 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 | 30.02 | 30.02 | 30.02 | 0.0 | 97.56 Neigh | 0.23377 | 0.23377 | 0.23377 | 0.0 | 0.76 Comm | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34529 | 0.34529 | 0.34529 | 0.0 | 1.12 Other | | 0.05049 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 526806 ave 526806 max 526806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526806 Ave neighs/atom = 131.702 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.79227523131, Press = 0.179092863954283 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -5449.3948 -5449.3948 -5592.4313 -5592.4313 276.71385 276.71385 187298.89 187298.89 -338.7821 -338.7821 27000 -5449.1903 -5449.1903 -5590.1442 -5590.1442 272.68495 272.68495 187239.18 187239.18 -147.13833 -147.13833 Loop time of 29.6324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.231 hours/ns, 33.747 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.097 | 29.097 | 29.097 | 0.0 | 98.19 Neigh | 0.094898 | 0.094898 | 0.094898 | 0.0 | 0.32 Comm | 0.093153 | 0.093153 | 0.093153 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28807 | 0.28807 | 0.28807 | 0.0 | 0.97 Other | | 0.0594 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 526684 ave 526684 max 526684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526684 Ave neighs/atom = 131.671 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.761019666158, Press = -0.0957591535316872 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -5449.1903 -5449.1903 -5590.1442 -5590.1442 272.68495 272.68495 187239.18 187239.18 -147.13833 -147.13833 28000 -5447.638 -5447.638 -5590.9147 -5590.9147 277.17857 277.17857 187114.12 187114.12 63.055902 63.055902 Loop time of 30.6318 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.509 hours/ns, 32.646 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.947 | 29.947 | 29.947 | 0.0 | 97.76 Neigh | 0.29301 | 0.29301 | 0.29301 | 0.0 | 0.96 Comm | 0.071367 | 0.071367 | 0.071367 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28134 | 0.28134 | 0.28134 | 0.0 | 0.92 Other | | 0.03914 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526148 ave 526148 max 526148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526148 Ave neighs/atom = 131.537 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.796130033196, Press = 0.248488531863515 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -5447.638 -5447.638 -5590.9147 -5590.9147 277.17857 277.17857 187114.12 187114.12 63.055902 63.055902 29000 -5451.7183 -5451.7183 -5592.2081 -5592.2081 271.78696 271.78696 186952.04 186952.04 41.482191 41.482191 Loop time of 29.8862 on 1 procs for 1000 steps with 4000 atoms Performance: 2.891 ns/day, 8.302 hours/ns, 33.460 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 | 29.357 | 29.357 | 29.357 | 0.0 | 98.23 Neigh | 0.12848 | 0.12848 | 0.12848 | 0.0 | 0.43 Comm | 0.080621 | 0.080621 | 0.080621 | 0.0 | 0.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.25765 | 0.25765 | 0.25765 | 0.0 | 0.86 Other | | 0.06261 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 527164 ave 527164 max 527164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527164 Ave neighs/atom = 131.791 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 272.810518561562, Press = 0.312503861251063 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -5451.7183 -5451.7183 -5592.2081 -5592.2081 271.78696 271.78696 186952.04 186952.04 41.482191 41.482191 30000 -5449.9984 -5449.9984 -5590.8164 -5590.8164 272.42203 272.42203 187318.17 187318.17 -291.71628 -291.71628 Loop time of 30.9243 on 1 procs for 1000 steps with 4000 atoms Performance: 2.794 ns/day, 8.590 hours/ns, 32.337 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.277 | 30.277 | 30.277 | 0.0 | 97.91 Neigh | 0.24093 | 0.24093 | 0.24093 | 0.0 | 0.78 Comm | 0.06199 | 0.06199 | 0.06199 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29443 | 0.29443 | 0.29443 | 0.0 | 0.95 Other | | 0.04976 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 526854 ave 526854 max 526854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526854 Ave neighs/atom = 131.714 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.784811699797, Press = -0.0416016104638071 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -5449.9984 -5449.9984 -5590.8164 -5590.8164 272.42203 272.42203 187318.17 187318.17 -291.71628 -291.71628 31000 -5445.4245 -5445.4245 -5587.9638 -5587.9638 275.75198 275.75198 187359.53 187359.53 -353.35735 -353.35735 Loop time of 30.6491 on 1 procs for 1000 steps with 4000 atoms Performance: 2.819 ns/day, 8.514 hours/ns, 32.627 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.007 | 30.007 | 30.007 | 0.0 | 97.91 Neigh | 0.17502 | 0.17502 | 0.17502 | 0.0 | 0.57 Comm | 0.089614 | 0.089614 | 0.089614 | 0.0 | 0.29 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.31471 | 0.31471 | 0.31471 | 0.0 | 1.03 Other | | 0.06241 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 526344 ave 526344 max 526344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526344 Ave neighs/atom = 131.586 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 272.838185124651, Press = 0.17293593959985 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -5445.4245 -5445.4245 -5587.9638 -5587.9638 275.75198 275.75198 187359.53 187359.53 -353.35735 -353.35735 32000 -5446.5976 -5446.5976 -5588.3698 -5588.3698 274.26794 274.26794 187215.62 187215.62 -231.0329 -231.0329 Loop time of 30.9021 on 1 procs for 1000 steps with 4000 atoms Performance: 2.796 ns/day, 8.584 hours/ns, 32.360 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 | 30.238 | 30.238 | 30.238 | 0.0 | 97.85 Neigh | 0.23059 | 0.23059 | 0.23059 | 0.0 | 0.75 Comm | 0.081735 | 0.081735 | 0.081735 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29261 | 0.29261 | 0.29261 | 0.0 | 0.95 Other | | 0.05937 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526004 ave 526004 max 526004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526004 Ave neighs/atom = 131.501 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.847671840088, Press = -0.0700141923594539 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -5446.5976 -5446.5976 -5588.3698 -5588.3698 274.26794 274.26794 187215.62 187215.62 -231.0329 -231.0329 33000 -5454.5209 -5454.5209 -5594.1747 -5594.1747 270.16981 270.16981 187391.54 187391.54 -539.96557 -539.96557 Loop time of 30.7575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.809 ns/day, 8.544 hours/ns, 32.512 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 | 30.091 | 30.091 | 30.091 | 0.0 | 97.83 Neigh | 0.23647 | 0.23647 | 0.23647 | 0.0 | 0.77 Comm | 0.071332 | 0.071332 | 0.071332 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34016 | 0.34016 | 0.34016 | 0.0 | 1.11 Other | | 0.01889 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526218 ave 526218 max 526218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526218 Ave neighs/atom = 131.554 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.816202721816, Press = -0.245716979028534 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -5454.5209 -5454.5209 -5594.1747 -5594.1747 270.16981 270.16981 187391.54 187391.54 -539.96557 -539.96557 34000 -5448.3085 -5448.3085 -5588.8779 -5588.8779 271.94093 271.94093 187364.14 187364.14 -287.30199 -287.30199 Loop time of 29.8283 on 1 procs for 1000 steps with 4000 atoms Performance: 2.897 ns/day, 8.286 hours/ns, 33.525 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 | 29.211 | 29.211 | 29.211 | 0.0 | 97.93 Neigh | 0.13724 | 0.13724 | 0.13724 | 0.0 | 0.46 Comm | 0.057594 | 0.057594 | 0.057594 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3635 | 0.3635 | 0.3635 | 0.0 | 1.22 Other | | 0.0594 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 525204 ave 525204 max 525204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525204 Ave neighs/atom = 131.301 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 272.779283521229, Press = -0.143240597824988 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -5448.3085 -5448.3085 -5588.8779 -5588.8779 271.94093 271.94093 187364.14 187364.14 -287.30199 -287.30199 35000 -5450.7873 -5450.7873 -5591.7085 -5591.7085 272.62158 272.62158 187037.75 187037.75 71.767238 71.767238 Loop time of 31.1256 on 1 procs for 1000 steps with 4000 atoms Performance: 2.776 ns/day, 8.646 hours/ns, 32.128 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.297 | 30.297 | 30.297 | 0.0 | 97.34 Neigh | 0.31372 | 0.31372 | 0.31372 | 0.0 | 1.01 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.33559 | 0.33559 | 0.33559 | 0.0 | 1.08 Other | | 0.05243 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 526442 ave 526442 max 526442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526442 Ave neighs/atom = 131.611 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.83573192294, Press = 0.214358383552336 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -5450.7873 -5450.7873 -5591.7085 -5591.7085 272.62158 272.62158 187037.75 187037.75 71.767238 71.767238 36000 -5445.6125 -5445.6125 -5587.98 -5587.98 275.41967 275.41967 187319.53 187319.53 -348.98713 -348.98713 Loop time of 36.4959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.367 ns/day, 10.138 hours/ns, 27.400 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.876 | 35.876 | 35.876 | 0.0 | 98.30 Neigh | 0.21989 | 0.21989 | 0.21989 | 0.0 | 0.60 Comm | 0.080315 | 0.080315 | 0.080315 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.30046 | 0.30046 | 0.30046 | 0.0 | 0.82 Other | | 0.01867 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525906 ave 525906 max 525906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525906 Ave neighs/atom = 131.476 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.826681259633, Press = -0.168283924065607 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -5445.6125 -5445.6125 -5587.98 -5587.98 275.41967 275.41967 187319.53 187319.53 -348.98713 -348.98713 37000 -5447.1901 -5447.1901 -5589.5922 -5589.5922 275.48638 275.48638 187207.11 187207.11 -128.28394 -128.28394 Loop time of 35.7475 on 1 procs for 1000 steps with 4000 atoms Performance: 2.417 ns/day, 9.930 hours/ns, 27.974 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.008 | 35.008 | 35.008 | 0.0 | 97.93 Neigh | 0.29824 | 0.29824 | 0.29824 | 0.0 | 0.83 Comm | 0.080413 | 0.080413 | 0.080413 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30179 | 0.30179 | 0.30179 | 0.0 | 0.84 Other | | 0.05862 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525726 ave 525726 max 525726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525726 Ave neighs/atom = 131.431 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.807975567723, Press = -0.263066349964503 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -5447.1901 -5447.1901 -5589.5922 -5589.5922 275.48638 275.48638 187207.11 187207.11 -128.28394 -128.28394 38000 -5452.004 -5452.004 -5592.3021 -5592.3021 271.41624 271.41624 187093.27 187093.27 73.857401 73.857401 Loop time of 35.3959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.441 ns/day, 9.832 hours/ns, 28.252 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 | 34.612 | 34.612 | 34.612 | 0.0 | 97.79 Neigh | 0.25438 | 0.25438 | 0.25438 | 0.0 | 0.72 Comm | 0.040166 | 0.040166 | 0.040166 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46043 | 0.46043 | 0.46043 | 0.0 | 1.30 Other | | 0.02868 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 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: 526288 ave 526288 max 526288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526288 Ave neighs/atom = 131.572 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.804132395299, Press = 0.0276359927756689 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -5452.004 -5452.004 -5592.3021 -5592.3021 271.41624 271.41624 187093.27 187093.27 73.857401 73.857401 39000 -5454.0524 -5454.0524 -5595.8433 -5595.8433 274.30417 274.30417 187180.98 187180.98 -286.89433 -286.89433 Loop time of 34.699 on 1 procs for 1000 steps with 4000 atoms Performance: 2.490 ns/day, 9.639 hours/ns, 28.819 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.915 | 33.915 | 33.915 | 0.0 | 97.74 Neigh | 0.28928 | 0.28928 | 0.28928 | 0.0 | 0.83 Comm | 0.14061 | 0.14061 | 0.14061 | 0.0 | 0.41 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.31565 | 0.31565 | 0.31565 | 0.0 | 0.91 Other | | 0.03882 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 526112 ave 526112 max 526112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526112 Ave neighs/atom = 131.528 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.775165774919, Press = -0.0922322378106681 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -5454.0524 -5454.0524 -5595.8433 -5595.8433 274.30417 274.30417 187180.98 187180.98 -286.89433 -286.89433 40000 -5446.4127 -5446.4127 -5590.6691 -5590.6691 279.0739 279.0739 187160.49 187160.49 7.8494998 7.8494998 Loop time of 33.8065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.556 ns/day, 9.391 hours/ns, 29.580 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 | 33.069 | 33.069 | 33.069 | 0.0 | 97.82 Neigh | 0.27887 | 0.27887 | 0.27887 | 0.0 | 0.82 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3197 | 0.3197 | 0.3197 | 0.0 | 0.95 Other | | 0.0387 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526042 ave 526042 max 526042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526042 Ave neighs/atom = 131.511 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 272.744101771052, Press = -0.378674659266097 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -5446.4127 -5446.4127 -5590.6691 -5590.6691 279.0739 279.0739 187160.49 187160.49 7.8494998 7.8494998 41000 -5447.0407 -5447.0407 -5590.9919 -5590.9919 278.48332 278.48332 186914 186914 192.22989 192.22989 Loop time of 35.0575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.465 ns/day, 9.738 hours/ns, 28.525 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 | 34.137 | 34.137 | 34.137 | 0.0 | 97.38 Neigh | 0.28916 | 0.28916 | 0.28916 | 0.0 | 0.82 Comm | 0.12076 | 0.12076 | 0.12076 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45149 | 0.45149 | 0.45149 | 0.0 | 1.29 Other | | 0.05872 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526676 ave 526676 max 526676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526676 Ave neighs/atom = 131.669 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.734835249115, Press = 0.399603551283706 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -5447.0407 -5447.0407 -5590.9919 -5590.9919 278.48332 278.48332 186914 186914 192.22989 192.22989 42000 -5450.5777 -5450.5777 -5594.8513 -5594.8513 279.10707 279.10707 186838.6 186838.6 122.36925 122.36925 Loop time of 34.6327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.495 ns/day, 9.620 hours/ns, 28.874 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 | 33.814 | 33.814 | 33.814 | 0.0 | 97.63 Neigh | 0.2904 | 0.2904 | 0.2904 | 0.0 | 0.84 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3495 | 0.3495 | 0.3495 | 0.0 | 1.01 Other | | 0.0788 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 527410 ave 527410 max 527410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527410 Ave neighs/atom = 131.852 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.757041027588, Press = 0.342832777844934 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -5450.5777 -5450.5777 -5594.8513 -5594.8513 279.10707 279.10707 186838.6 186838.6 122.36925 122.36925 43000 -5440.7196 -5440.7196 -5585.4623 -5585.4623 280.01464 280.01464 187168.7 187168.7 158.87187 158.87187 Loop time of 34.7189 on 1 procs for 1000 steps with 4000 atoms Performance: 2.489 ns/day, 9.644 hours/ns, 28.803 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.944 | 33.944 | 33.944 | 0.0 | 97.77 Neigh | 0.31594 | 0.31594 | 0.31594 | 0.0 | 0.91 Comm | 0.060201 | 0.060201 | 0.060201 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37991 | 0.37991 | 0.37991 | 0.0 | 1.09 Other | | 0.01861 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 525980 ave 525980 max 525980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525980 Ave neighs/atom = 131.495 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.77580231375, Press = -0.138621993599781 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -5440.7196 -5440.7196 -5585.4623 -5585.4623 280.01464 280.01464 187168.7 187168.7 158.87187 158.87187 44000 -5449.5784 -5449.5784 -5589.5232 -5589.5232 270.73269 270.73269 187240.29 187240.29 -37.710364 -37.710364 Loop time of 34.8005 on 1 procs for 1000 steps with 4000 atoms Performance: 2.483 ns/day, 9.667 hours/ns, 28.735 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.161 | 34.161 | 34.161 | 0.0 | 98.16 Neigh | 0.25784 | 0.25784 | 0.25784 | 0.0 | 0.74 Comm | 0.080623 | 0.080623 | 0.080623 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2419 | 0.2419 | 0.2419 | 0.0 | 0.70 Other | | 0.05876 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525360 ave 525360 max 525360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525360 Ave neighs/atom = 131.34 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.817356225953, Press = -0.322497388439189 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -5449.5784 -5449.5784 -5589.5232 -5589.5232 270.73269 270.73269 187240.29 187240.29 -37.710364 -37.710364 45000 -5451.0608 -5451.0608 -5590.8913 -5590.8913 270.51158 270.51158 187147.42 187147.42 -105.00354 -105.00354 Loop time of 33.6838 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.357 hours/ns, 29.688 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 | 32.884 | 32.884 | 32.884 | 0.0 | 97.63 Neigh | 0.25958 | 0.25958 | 0.25958 | 0.0 | 0.77 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40113 | 0.40113 | 0.40113 | 0.0 | 1.19 Other | | 0.03889 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526116 ave 526116 max 526116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526116 Ave neighs/atom = 131.529 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 272.845236477682, Press = -0.287963575889306 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -5451.0608 -5451.0608 -5590.8913 -5590.8913 270.51158 270.51158 187147.42 187147.42 -105.00354 -105.00354 46000 -5447.4916 -5447.4916 -5588.4521 -5588.4521 272.69757 272.69757 187364.63 187364.63 -224.27147 -224.27147 Loop time of 34.8621 on 1 procs for 1000 steps with 4000 atoms Performance: 2.478 ns/day, 9.684 hours/ns, 28.684 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.107 | 34.107 | 34.107 | 0.0 | 97.83 Neigh | 0.2289 | 0.2289 | 0.2289 | 0.0 | 0.66 Comm | 0.11023 | 0.11023 | 0.11023 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37733 | 0.37733 | 0.37733 | 0.0 | 1.08 Other | | 0.03905 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526514 ave 526514 max 526514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526514 Ave neighs/atom = 131.629 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 272.867281173791, Press = 0.206735906847745 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -5447.4916 -5447.4916 -5588.4521 -5588.4521 272.69757 272.69757 187364.63 187364.63 -224.27147 -224.27147 47000 -5451.3039 -5451.3039 -5590.4224 -5590.4224 269.13427 269.13427 187100.58 187100.58 -116.50294 -116.50294 Loop time of 34.9664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.471 ns/day, 9.713 hours/ns, 28.599 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 | 34.271 | 34.271 | 34.271 | 0.0 | 98.01 Neigh | 0.3278 | 0.3278 | 0.3278 | 0.0 | 0.94 Comm | 0.080364 | 0.080364 | 0.080364 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26881 | 0.26881 | 0.26881 | 0.0 | 0.77 Other | | 0.01847 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527132 ave 527132 max 527132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527132 Ave neighs/atom = 131.783 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.872134729856, Press = 0.162806622479613 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -5451.3039 -5451.3039 -5590.4224 -5590.4224 269.13427 269.13427 187100.58 187100.58 -116.50294 -116.50294 48000 -5447.0531 -5447.0531 -5589.2903 -5589.2903 275.16756 275.16756 187161.86 187161.86 -38.696484 -38.696484 Loop time of 32.7543 on 1 procs for 1000 steps with 4000 atoms Performance: 2.638 ns/day, 9.098 hours/ns, 30.530 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 | 32.119 | 32.119 | 32.119 | 0.0 | 98.06 Neigh | 0.25757 | 0.25757 | 0.25757 | 0.0 | 0.79 Comm | 0.080258 | 0.080258 | 0.080258 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25948 | 0.25948 | 0.25948 | 0.0 | 0.79 Other | | 0.03844 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 526614 ave 526614 max 526614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526614 Ave neighs/atom = 131.654 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.904408117809, Press = 0.254742454449644 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -5447.0531 -5447.0531 -5589.2903 -5589.2903 275.16756 275.16756 187161.86 187161.86 -38.696484 -38.696484 49000 -5450.1284 -5450.1284 -5590.1946 -5590.1946 270.96772 270.96772 187086.29 187086.29 237.71561 237.71561 Loop time of 34.2089 on 1 procs for 1000 steps with 4000 atoms Performance: 2.526 ns/day, 9.502 hours/ns, 29.232 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.326 | 33.326 | 33.326 | 0.0 | 97.42 Neigh | 0.30081 | 0.30081 | 0.30081 | 0.0 | 0.88 Comm | 0.14032 | 0.14032 | 0.14032 | 0.0 | 0.41 Output | 0.020075 | 0.020075 | 0.020075 | 0.0 | 0.06 Modify | 0.3634 | 0.3634 | 0.3634 | 0.0 | 1.06 Other | | 0.05848 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525966 ave 525966 max 525966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525966 Ave neighs/atom = 131.492 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.939125582345, Press = 0.0979777357197937 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -5450.1284 -5450.1284 -5590.1946 -5590.1946 270.96772 270.96772 187086.29 187086.29 237.71561 237.71561 50000 -5447.3082 -5447.3082 -5588.1666 -5588.1666 272.50018 272.50018 187126.55 187126.55 102.29536 102.29536 Loop time of 35.4096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.440 ns/day, 9.836 hours/ns, 28.241 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 | 34.746 | 34.746 | 34.746 | 0.0 | 98.13 Neigh | 0.215 | 0.215 | 0.215 | 0.0 | 0.61 Comm | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25916 | 0.25916 | 0.25916 | 0.0 | 0.73 Other | | 0.03888 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 525650 ave 525650 max 525650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525650 Ave neighs/atom = 131.412 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.944205572652, Press = -0.0648442919250244 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -5447.3082 -5447.3082 -5588.1666 -5588.1666 272.50018 272.50018 187126.55 187126.55 102.29536 102.29536 51000 -5448.349 -5448.349 -5591.2525 -5591.2525 276.45652 276.45652 186865.14 186865.14 392.83035 392.83035 Loop time of 31.9048 on 1 procs for 1000 steps with 4 atoms Performance: 2.570 ns/day, 9.339 hours/ns, 29.743 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.945 | 32.945 | 32.945 | 0.0 | 97.99 Neigh | 0.3288 | 0.3288 | 0.3288 | 0.0 | 0.98 Comm | 0.080344 | 0.080344 | 0.080344 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2494 | 0.2494 | 0.2494 | 0.0 | 0.74 Other | | 0.01829 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 517744 ave 517744 max 517744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517744 Ave neighs/atom = 129.436 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.500997702471, Press = 0.104700183221069 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -5377.0961 -5377.0961 -5546.8022 -5546.8022 328.30786 328.30786 188199 188199 187.26913 187.26913 52000 -5381.419 -5381.419 -5551.8099 -5551.8099 329.63276 329.63276 188424.21 188424.21 -111.23131 -111.23131 Loop time of 28.7823 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.995 hours/ns, 34.744 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.039 | 28.039 | 28.039 | 0.0 | 97.42 Neigh | 0.26417 | 0.26417 | 0.26417 | 0.0 | 0.92 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34039 | 0.34039 | 0.34039 | 0.0 | 1.18 Other | | 0.03848 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 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: 517052 ave 517052 max 517052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517052 Ave neighs/atom = 129.263 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.455002006549, Press = -0.041271860904861 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -5381.419 -5381.419 -5551.8099 -5551.8099 329.63276 329.63276 188424.21 188424.21 -111.23131 -111.23131 53000 -5378.126 -5378.126 -5549.3818 -5549.3818 331.3058 331.3058 188242.94 188242.94 80.66848 80.66848 Loop time of 32.2023 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.945 hours/ns, 31.054 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.323 | 31.323 | 31.323 | 0.0 | 97.27 Neigh | 0.37065 | 0.37065 | 0.37065 | 0.0 | 1.15 Comm | 0.060249 | 0.060249 | 0.060249 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38982 | 0.38982 | 0.38982 | 0.0 | 1.21 Other | | 0.05845 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 518864 ave 518864 max 518864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518864 Ave neighs/atom = 129.716 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.468667504901, Press = 0.336921964120288 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -5378.126 -5378.126 -5549.3818 -5549.3818 331.3058 331.3058 188242.94 188242.94 80.66848 80.66848 54000 -5375.383 -5375.383 -5550.4578 -5550.4578 338.69405 338.69405 188506.2 188506.2 -450.29039 -450.29039 Loop time of 30.0267 on 1 procs for 1000 steps with 4000 atoms Performance: 2.877 ns/day, 8.341 hours/ns, 33.304 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.374 | 29.374 | 29.374 | 0.0 | 97.83 Neigh | 0.25574 | 0.25574 | 0.25574 | 0.0 | 0.85 Comm | 0.07407 | 0.07407 | 0.07407 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30422 | 0.30422 | 0.30422 | 0.0 | 1.01 Other | | 0.01838 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 517736 ave 517736 max 517736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517736 Ave neighs/atom = 129.434 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.498944107447, Press = 0.337291578764163 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -5375.383 -5375.383 -5550.4578 -5550.4578 338.69405 338.69405 188506.2 188506.2 -450.29039 -450.29039 55000 -5380.9186 -5380.9186 -5554.3131 -5554.3131 335.44328 335.44328 188328.32 188328.32 -240.40131 -240.40131 Loop time of 27.8015 on 1 procs for 1000 steps with 4000 atoms Performance: 3.108 ns/day, 7.723 hours/ns, 35.969 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.096 | 27.096 | 27.096 | 0.0 | 97.46 Neigh | 0.26622 | 0.26622 | 0.26622 | 0.0 | 0.96 Comm | 0.16073 | 0.16073 | 0.16073 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23983 | 0.23983 | 0.23983 | 0.0 | 0.86 Other | | 0.03838 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 519244 ave 519244 max 519244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519244 Ave neighs/atom = 129.811 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.472109578557, Press = 0.12834847505883 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -5380.9186 -5380.9186 -5554.3131 -5554.3131 335.44328 335.44328 188328.32 188328.32 -240.40131 -240.40131 56000 -5379.9336 -5379.9336 -5549.6853 -5549.6853 328.39619 328.39619 188213.57 188213.57 -21.574398 -21.574398 Loop time of 28.9762 on 1 procs for 1000 steps with 4000 atoms Performance: 2.982 ns/day, 8.049 hours/ns, 34.511 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.255 | 28.255 | 28.255 | 0.0 | 97.51 Neigh | 0.26556 | 0.26556 | 0.26556 | 0.0 | 0.92 Comm | 0.14087 | 0.14087 | 0.14087 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29602 | 0.29602 | 0.29602 | 0.0 | 1.02 Other | | 0.01846 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 518126 ave 518126 max 518126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518126 Ave neighs/atom = 129.531 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.471094849234, Press = -0.0856643930027955 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -5379.9336 -5379.9336 -5549.6853 -5549.6853 328.39619 328.39619 188213.57 188213.57 -21.574398 -21.574398 57000 -5382.7418 -5382.7418 -5551.1533 -5551.1533 325.80335 325.80335 188362.11 188362.11 -31.394336 -31.394336 Loop time of 27.423 on 1 procs for 1000 steps with 4000 atoms Performance: 3.151 ns/day, 7.617 hours/ns, 36.466 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 | 26.756 | 26.756 | 26.756 | 0.0 | 97.57 Neigh | 0.26604 | 0.26604 | 0.26604 | 0.0 | 0.97 Comm | 0.080751 | 0.080751 | 0.080751 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28145 | 0.28145 | 0.28145 | 0.0 | 1.03 Other | | 0.03858 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 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: 518254 ave 518254 max 518254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518254 Ave neighs/atom = 129.564 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.424543356771, Press = 0.193141965733424 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -5382.7418 -5382.7418 -5551.1533 -5551.1533 325.80335 325.80335 188362.11 188362.11 -31.394336 -31.394336 58000 -5376.9311 -5376.9311 -5549.8324 -5549.8324 334.48934 334.48934 188305.11 188305.11 158.09947 158.09947 Loop time of 27.1925 on 1 procs for 1000 steps with 4000 atoms Performance: 3.177 ns/day, 7.553 hours/ns, 36.775 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.584 | 26.584 | 26.584 | 0.0 | 97.76 Neigh | 0.27661 | 0.27661 | 0.27661 | 0.0 | 1.02 Comm | 0.080413 | 0.080413 | 0.080413 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23267 | 0.23267 | 0.23267 | 0.0 | 0.86 Other | | 0.01829 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 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: 517568 ave 517568 max 517568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517568 Ave neighs/atom = 129.392 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.417331546506, Press = 0.159231704057244 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -5376.9311 -5376.9311 -5549.8324 -5549.8324 334.48934 334.48934 188305.11 188305.11 158.09947 158.09947 59000 -5388.1437 -5388.1437 -5555.0841 -5555.0841 322.95748 322.95748 188219.08 188219.08 -88.822576 -88.822576 Loop time of 28.5638 on 1 procs for 1000 steps with 4000 atoms Performance: 3.025 ns/day, 7.934 hours/ns, 35.009 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.955 | 27.955 | 27.955 | 0.0 | 97.87 Neigh | 0.28698 | 0.28698 | 0.28698 | 0.0 | 1.00 Comm | 0.082337 | 0.082337 | 0.082337 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22104 | 0.22104 | 0.22104 | 0.0 | 0.77 Other | | 0.01878 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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: 518452 ave 518452 max 518452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518452 Ave neighs/atom = 129.613 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.381841965378, Press = -0.0949332120251966 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -5388.1437 -5388.1437 -5555.0841 -5555.0841 322.95748 322.95748 188219.08 188219.08 -88.822576 -88.822576 60000 -5375.0387 -5375.0387 -5546.7889 -5546.7889 332.26228 332.26228 188239.97 188239.97 49.449767 49.449767 Loop time of 31.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.844 hours/ns, 31.410 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.856 | 30.856 | 30.856 | 0.0 | 96.92 Neigh | 0.35194 | 0.35194 | 0.35194 | 0.0 | 1.11 Comm | 0.1402 | 0.1402 | 0.1402 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45117 | 0.45117 | 0.45117 | 0.0 | 1.42 Other | | 0.03842 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 517194 ave 517194 max 517194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517194 Ave neighs/atom = 129.298 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.367325536849, Press = -0.104847269696222 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -5375.0387 -5375.0387 -5546.7889 -5546.7889 332.26228 332.26228 188239.97 188239.97 49.449767 49.449767 61000 -5373.5456 -5373.5456 -5547.3626 -5547.3626 336.26072 336.26072 188428 188428 166.59283 166.59283 Loop time of 31.2785 on 1 procs for 1000 steps with 4000 atoms Performance: 2.762 ns/day, 8.688 hours/ns, 31.971 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.362 | 30.362 | 30.362 | 0.0 | 97.07 Neigh | 0.4052 | 0.4052 | 0.4052 | 0.0 | 1.30 Comm | 0.080859 | 0.080859 | 0.080859 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3616 | 0.3616 | 0.3616 | 0.0 | 1.16 Other | | 0.06849 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 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: 516982 ave 516982 max 516982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516982 Ave neighs/atom = 129.245 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.376865380151, Press = 0.286681151675253 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -5373.5456 -5373.5456 -5547.3626 -5547.3626 336.26072 336.26072 188428 188428 166.59283 166.59283 62000 -5377.8769 -5377.8769 -5547.9888 -5547.9888 329.09301 329.09301 188660.32 188660.32 -465.06419 -465.06419 Loop time of 32.5042 on 1 procs for 1000 steps with 4000 atoms Performance: 2.658 ns/day, 9.029 hours/ns, 30.765 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 | 31.489 | 31.489 | 31.489 | 0.0 | 96.88 Neigh | 0.39235 | 0.39235 | 0.39235 | 0.0 | 1.21 Comm | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45436 | 0.45436 | 0.45436 | 0.0 | 1.40 Other | | 0.01823 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 518138 ave 518138 max 518138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518138 Ave neighs/atom = 129.535 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.402211734461, Press = 0.262464061456227 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -5377.8769 -5377.8769 -5547.9888 -5547.9888 329.09301 329.09301 188660.32 188660.32 -465.06419 -465.06419 63000 -5381.6777 -5381.6777 -5549.3781 -5549.3781 324.42782 324.42782 188184.38 188184.38 -36.901892 -36.901892 Loop time of 32.6363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.647 ns/day, 9.066 hours/ns, 30.641 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 | 31.822 | 31.822 | 31.822 | 0.0 | 97.51 Neigh | 0.35615 | 0.35615 | 0.35615 | 0.0 | 1.09 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3291 | 0.3291 | 0.3291 | 0.0 | 1.01 Other | | 0.01823 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 519018 ave 519018 max 519018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519018 Ave neighs/atom = 129.755 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.415280570751, Press = 0.197099709749697 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -5381.6777 -5381.6777 -5549.3781 -5549.3781 324.42782 324.42782 188184.38 188184.38 -36.901892 -36.901892 64000 -5378.3041 -5378.3041 -5549.403 -5549.403 331.0026 331.0026 188172.65 188172.65 339.71383 339.71383 Loop time of 29.6076 on 1 procs for 1000 steps with 4000 atoms Performance: 2.918 ns/day, 8.224 hours/ns, 33.775 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.891 | 28.891 | 28.891 | 0.0 | 97.58 Neigh | 0.29698 | 0.29698 | 0.29698 | 0.0 | 1.00 Comm | 0.08057 | 0.08057 | 0.08057 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32103 | 0.32103 | 0.32103 | 0.0 | 1.08 Other | | 0.01841 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 517912 ave 517912 max 517912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517912 Ave neighs/atom = 129.478 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.374196480371, Press = 0.178649124365701 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -5378.3041 -5378.3041 -5549.403 -5549.403 331.0026 331.0026 188172.65 188172.65 339.71383 339.71383 65000 -5379.9272 -5379.9272 -5552.2903 -5552.2903 333.44807 333.44807 188272.15 188272.15 -93.237991 -93.237991 Loop time of 29.9695 on 1 procs for 1000 steps with 4000 atoms Performance: 2.883 ns/day, 8.325 hours/ns, 33.367 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 | 29.216 | 29.216 | 29.216 | 0.0 | 97.49 Neigh | 0.33429 | 0.33429 | 0.33429 | 0.0 | 1.12 Comm | 0.0605 | 0.0605 | 0.0605 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32013 | 0.32013 | 0.32013 | 0.0 | 1.07 Other | | 0.0385 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 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: 518776 ave 518776 max 518776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518776 Ave neighs/atom = 129.694 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.372961627552, Press = 0.193494195454013 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -5379.9272 -5379.9272 -5552.2903 -5552.2903 333.44807 333.44807 188272.15 188272.15 -93.237991 -93.237991 66000 -5381.9198 -5381.9198 -5551.9341 -5551.9341 328.90431 328.90431 188424.55 188424.55 -203.09926 -203.09926 Loop time of 30.709 on 1 procs for 1000 steps with 4000 atoms Performance: 2.814 ns/day, 8.530 hours/ns, 32.564 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.862 | 29.862 | 29.862 | 0.0 | 97.24 Neigh | 0.34858 | 0.34858 | 0.34858 | 0.0 | 1.14 Comm | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31907 | 0.31907 | 0.31907 | 0.0 | 1.04 Other | | 0.05837 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 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: 517088 ave 517088 max 517088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517088 Ave neighs/atom = 129.272 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.349375746983, Press = -0.216665118672215 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -5381.9198 -5381.9198 -5551.9341 -5551.9341 328.90431 328.90431 188424.55 188424.55 -203.09926 -203.09926 67000 -5376.3813 -5376.3813 -5550.4587 -5550.4587 336.76442 336.76442 188528.07 188528.07 -259.59734 -259.59734 Loop time of 32.323 on 1 procs for 1000 steps with 4000 atoms Performance: 2.673 ns/day, 8.979 hours/ns, 30.938 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 | 31.523 | 31.523 | 31.523 | 0.0 | 97.52 Neigh | 0.32277 | 0.32277 | 0.32277 | 0.0 | 1.00 Comm | 0.079897 | 0.079897 | 0.079897 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3585 | 0.3585 | 0.3585 | 0.0 | 1.11 Other | | 0.03893 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 516482 ave 516482 max 516482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516482 Ave neighs/atom = 129.12 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.365503903095, Press = -0.306881452338322 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -5376.3813 -5376.3813 -5550.4587 -5550.4587 336.76442 336.76442 188528.07 188528.07 -259.59734 -259.59734 68000 -5385.1842 -5385.1842 -5550.5021 -5550.5021 319.81867 319.81867 188197.45 188197.45 89.479321 89.479321 Loop time of 32.263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.678 ns/day, 8.962 hours/ns, 30.995 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.594 | 31.594 | 31.594 | 0.0 | 97.93 Neigh | 0.27243 | 0.27243 | 0.27243 | 0.0 | 0.84 Comm | 0.059249 | 0.059249 | 0.059249 | 0.0 | 0.18 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.31927 | 0.31927 | 0.31927 | 0.0 | 0.99 Other | | 0.01834 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 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: 518690 ave 518690 max 518690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518690 Ave neighs/atom = 129.673 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.356809894536, Press = 0.0965639825855839 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -5385.1842 -5385.1842 -5550.5021 -5550.5021 319.81867 319.81867 188197.45 188197.45 89.479321 89.479321 69000 -5375.9823 -5375.9823 -5549.7376 -5549.7376 336.14131 336.14131 188093.13 188093.13 237.40877 237.40877 Loop time of 31.6408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.789 hours/ns, 31.605 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.816 | 30.816 | 30.816 | 0.0 | 97.39 Neigh | 0.35454 | 0.35454 | 0.35454 | 0.0 | 1.12 Comm | 0.12063 | 0.12063 | 0.12063 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29118 | 0.29118 | 0.29118 | 0.0 | 0.92 Other | | 0.05837 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518096 ave 518096 max 518096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518096 Ave neighs/atom = 129.524 Neighbor list builds = 9 Dangerous builds = 0 188313.186237945 LAMMPS calculation completed