LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.08005 4.08005 4.08005 Created orthogonal box = (0 0 0) to (40.8005 40.8005 40.8005) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.030447 secs Initial system volume: 67919.9806238031 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15547.811 -15547.811 -15720.02 -15720.02 333.15 333.15 67919.981 67919.981 2708.1992 2708.1992 1000 -15350.28 -15350.28 -15528.441 -15528.441 344.66488 344.66488 69301.218 69301.218 -3445.1533 -3445.1533 Loop time of 28.4056 on 1 procs for 1000 steps with 4000 atoms Performance: 3.042 ns/day, 7.890 hours/ns, 35.204 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.82 | 27.82 | 27.82 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18324 | 0.18324 | 0.18324 | 0.0 | 0.65 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.38129 | 0.38129 | 0.38129 | 0.0 | 1.34 Other | | 0.02116 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15350.28 -15350.28 -15528.441 -15528.441 344.66488 344.66488 69301.218 69301.218 -3445.1533 -3445.1533 2000 -15377.527 -15377.527 -15545.773 -15545.773 325.48289 325.48289 69053.983 69053.983 -122.14797 -122.14797 Loop time of 29.3239 on 1 procs for 1000 steps with 4000 atoms Performance: 2.946 ns/day, 8.146 hours/ns, 34.102 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 | 28.782 | 28.782 | 28.782 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1396 | 0.1396 | 0.1396 | 0.0 | 0.48 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.34787 | 0.34787 | 0.34787 | 0.0 | 1.19 Other | | 0.05451 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 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: 566674 ave 566674 max 566674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566674 Ave neighs/atom = 141.668 Neighbor list builds = 0 DanDangerous 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15439.746 -15439.746 -15577.979 -15577.979 267.42046 267.42046 68819.435 68819.435 583.25248 583.25248 3000 -15429.232 -15429.232 -15573.737 -15573.737 279.55608 279.55608 68857.934 68857.934 269.3956 269.3956 Loop time of 29.1411 on 1 procs for 1000 steps with 4000 atoms Performance: 2.965 ns/day, 8.095 hours/ns, 34.316 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.666 | 28.666 | 28.666 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.39 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.28063 | 0.28063 | 0.28063 | 0.0 | 0.96 Other | | 0.08114 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 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: 566026 ave 566026 max 566026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566026 Ave neighs/atom = 141.506 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15429.232 -15429.232 -15573.737 -15573.737 279.55608 279.55608 68857.934 68857.934 269.3956 269.3956 4000 -15437.38 -15437.38 -15575.872 -15575.872 267.92224 267.92224 68855.678 68855.678 -13.960863 -13.960863 Loop time of 30.5857 on 1 procs for 1000 steps with 4000 atoms Performance: 2.825 ns/day, 8.496 hours/ns, 32.695 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.041 | 30.041 | 30.041 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14442 | 0.14442 | 0.14442 | 0.0 | 0.47 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.3792 | 0.3792 | 0.3792 | 0.0 | 1.24 Other | | 0.02142 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 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: 565380 ave 565380 max 565380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565380 Ave neighs/atom = 141.345 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15437.38 -15437.38 -15575.872 -15575.872 267.92224 267.92224 68855.678 68855.678 -13.960863 -13.960863 5000 -15433.226 -15433.226 -15574.485 -15574.485 273.27397 273.27397 68838.871 68838.871 620.7516 620.7516 Loop time of 30.0534 on 1 procs for 1000 steps with 4000 atoms Performance: 2.875 ns/day, 8.348 hours/ns, 33.274 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.469 | 29.469 | 29.469 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21107 | 0.21107 | 0.21107 | 0.0 | 0.70 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32205 | 0.32205 | 0.32205 | 0.0 | 1.07 Other | | 0.05128 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 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: 565272 ave 565272 max 565272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565272 Ave neighs/atom = 141.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 267.352791375596, Press = -190.788220577622 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15433.226 -15433.226 -15574.485 -15574.485 273.27397 273.27397 68838.871 68838.871 620.7516 620.7516 6000 -15436.129 -15436.129 -15577.934 -15577.934 274.33225 274.33225 68832.48 68832.48 299.29323 299.29323 Loop time of 29.5145 on 1 procs for 1000 steps with 4000 atoms Performance: 2.927 ns/day, 8.198 hours/ns, 33.882 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.908 | 28.908 | 28.908 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071939 | 0.071939 | 0.071939 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49277 | 0.49277 | 0.49277 | 0.0 | 1.67 Other | | 0.04134 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 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: 565732 ave 565732 max 565732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565732 Ave neighs/atom = 141.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425631241553, Press = -23.4061073558895 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15436.129 -15436.129 -15577.934 -15577.934 274.33225 274.33225 68832.48 68832.48 299.29323 299.29323 7000 -15429.791 -15429.791 -15572.302 -15572.302 275.69607 275.69607 68928.689 68928.689 -1251.0489 -1251.0489 Loop time of 28.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 3.028 ns/day, 7.925 hours/ns, 35.049 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.948 | 27.948 | 27.948 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15359 | 0.15359 | 0.15359 | 0.0 | 0.54 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.38874 | 0.38874 | 0.38874 | 0.0 | 1.36 Other | | 0.04133 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 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 Fus: 565828 ave 565828 max 565828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565828 Ave neighs/atom = 141.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.970120831332, Press = 1.06615228706217 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15386.885 -15386.885 -15551.833 -15551.833 319.10325 319.10325 68960.843 68960.843 1119.9871 1119.9871 8000 -15392.187 -15392.187 -15552.175 -15552.175 309.50801 309.50801 68982.452 68982.452 456.7592 456.7592 Loop time of 28.5656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.025 ns/day, 7.935 hours/ns, 35.007 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.034 | 28.034 | 28.034 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11419 | 0.11419 | 0.11419 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37642 | 0.37642 | 0.37642 | 0.0 | 1.32 Other | | 0.04132 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 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: 566578 ave 566578 max 566578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566578 Ave neighs/atom = 141.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.097353456844, Press = -1.05495179936108 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15392.187 -15392.187 -15552.175 -15552.175 309.50801 309.50801 68982.452 68982.452 456.7592 456.7592 9000 -15385.505 -15385.505 -15548.384 -15548.384 315.10022 315.10022 69056.278 69056.278 -653.69184 -653.69184 Loop time of 28.0854 on 1 procs for 1000 steps with 4000 atoms Performance: 3.076 ns/day, 7.802 hours/ns, 35.606 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 | 27.543 | 27.543 | 27.543 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32654 | 0.32654 | 0.32654 | 0.0 | 1.16 Other | | 0.06153 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 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: 566718 ave 566718 max 566718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566718 Ave neighs/atom = 141.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.431496419763, Press = 4.72268679989542 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15385.505 -15385.505 -15548.384 -15548.384 315.10022 315.10022 69056.278 69056.278 -653.69184 -653.69184 10000 -15390.756 -15390.756 -15554.063 -15554.063 315.92888 315.92888 69049.123 69049.123 -1247.9306 -1247.9306 Loop time of 27.4944 on 1 procs for 1000 steps with 4000 atoms Performance: 3.142 ns/day, 7.637 hours/ns, 36.371 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 | 26.929 | 26.929 | 26.929 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14437 | 0.14437 | 0.14437 | 0.0 | 0.53 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.31757 | 0.31757 | 0.31757 | 0.0 | 1.16 Other | | 0.1032 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 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: 566626 ave 566626 max 566626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566626 Ave neighs/atom = 141.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396154163561, Press = 2.72934460054613 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15390.756 -15390.756 -15554.063 -15554.063 315.92888 315.92888 69049.123 69049.123 -1247.9306 -1247.9306 11000 -15389.772 -15389.772 -15551.644 -15551.644 313.15189 313.15189 68998.179 68998.179 218.21246 218.21246 Loop time of 24.3981 on 1 procs for 1000 steps with 4000 atoms Performance: 3.541 ns/day, 6.777 hours/ns, 40.987 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 | 23.846 | 23.846 | 23.846 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054222 | 0.054222 | 0.054222 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.44647 | 0.44647 | 0.44647 | 0.0 | 1.83 Other | | 0.05132 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 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: 565908 ave 565908 max 565908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565908 Ave neighs/atom = 141.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.342720429866, Press = 4.2208024485446 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15389.772 -15389.772 -15551.644 -15551.644 313.15189 313.15189 68998.179 68998.179 218.21246 218.21246 12000 -15389.501 -15389.501 -15552.434 -15552.434 315.20409 315.20409 68966.488 68966.488 983.92433 983.92433 Loop time of 24.5992 on 1 procs for 1000 steps with 4000 atoms Performance: 3.512 ns/day, 6.833 hours/ns, 40.652 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 | 24.175 | 24.175 | 24.175 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11219 | 0.11219 | 0.11219 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27015 | 0.27015 | 0.27015 | 0.0 | 1.10 Other | | 0.04164 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 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: 566444 ave 566444 max 566444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566444 Ave neighs/atom = 141.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.216471929033, Press = 2.89846432897354 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15389.501 -15389.501 -15552.434 -15552.434 315.20409 315.20409 68966.488 68966.488 983.92433 983.92433 13000 -15392.325 -15392.325 -15552.748 -15552.748 310.35068 310.35068 68991.816 68991.816 175.80051 175.80051 Loop time of 23.4077 on 1 procs for 1000 steps with 4000 atoms Performance: 3.691 ns/day, 6.502 hours/ns, 42.721 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 | 22.993 | 22.993 | 22.993 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27901 | 0.27901 | 0.27901 | 0.0 | 1.19 Other | | 0.02143 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 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: 567086 ave 567086 max 567086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567086 Ave neighs/atom = 141.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.288534275185, Press = -2.69022688710894 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15392.325 -15392.325 -15552.748 -15552.748 310.35068 310.35068 68991.816 68991.816 175.80051 175.80051 14000 -15396.192 -15396.192 -15555.487 -15555.487 308.16669 308.16669 68966.587 68966.587 431.49457 431.49457 Loop time of 21.7533 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.043 hours/ns, 45.970 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.372 | 21.372 | 21.372 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073955 | 0.073955 | 0.073955 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28609 | 0.28609 | 0.28609 | 0.0 | 1.32 Other | | 0.02103 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 566238 ave 566238 max 566238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566238 Ave neighs/atom = 141.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.312895423751, Press = 0.704722672781386 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metale v_V_metal Press v_P_metal 14000 -15432.835 -15432.835 -15573.136 -15573.136 271.42253 271.42253 68871.73 68871.73 -18.494035 -18.494035 15000 -15433.186 -15433.186 -15574.189 -15574.189 272.77879 272.77879 68855.987 68855.987 197.63693 197.63693 Loop time of 23.4046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.692 ns/day, 6.501 hours/ns, 42.727 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.824 | 22.824 | 22.824 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21384 | 0.21384 | 0.21384 | 0.0 | 0.91 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32576 | 0.32576 | 0.32576 | 0.0 | 1.39 Other | | 0.04132 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 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: 565690 ave 565690 max 565690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565690 Ave neighs/atom = 141.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.295021097801, Press = -1.75687383319529 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15433.186 -15433.186 -15574.189 -15574.189 272.77879 272.77879 68855.987 68855.987 197.63693 197.63693 16000 -15432.016 -15432.016 -15570.821 -15570.821 268.52761 268.52761 68928.52 68928.52 -1047.7674 -1047.7674 Loop time of 22.4322 on 1 procs for 1000 steps with 4000 atoms Performance: 3.852 ns/day, 6.231 hours/ns, 44.579 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.985 | 21.985 | 21.985 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089837 | 0.089837 | 0.089837 | 0.0 | 0.40 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33635 | 0.33635 | 0.33635 | 0.0 | 1.50 Other | | 0.02122 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 565448 ave 565448 max 565448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565448 Ave neighs/atom = 141.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.287122576798, Press = -2.1201593431684 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15432.016 -15432.016 -15570.821 -15570.821 268.52761 268.52761 68928.52 68928.52 -1047.7674 -1047.7674 17000 -15437.643 -15437.643 -15577.196 -15577.196 269.97503 269.97503 68808.863 68808.863 900.26773 900.26773 Loop time of 21.4785 on 1 procs for 1000 steps with 4000 atoms Performance: 4.023 ns/day, 5.966 hours/ns, 46.558 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.026 | 21.026 | 21.026 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11338 | 0.11338 | 0.11338 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26435 | 0.26435 | 0.26435 | 0.0 | 1.14 Other | | 0.04112 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 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: 566322 ave 566322 max 566322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566322 Ave neighs/atom = 141.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424072598587, Press = 5.0559876387309 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15412.358 -15412.358 -15564.2 -15564.2 293.74757 293.74757 68944.67 68944.67 -336.36296 -336.36296 18000 -15421.079 -15421.079 -15568.324 -15568.324 284.85582 284.85582 68982.512 68982.512 -1861.2025 -1861.2025 Loop time of 22.4055 on 1 procs for 1000 steps with 4000 atoms Performance: 3.856 ns/day, 6.224 hours/ns, 44.632 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.073 | 22.073 | 22.073 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08735 | 0.08735 | 0.08735 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22454 | 0.22454 | 0.22454 | 0.0 | 1.00 Other | | 0.02104 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 566022 ave 566022 max 566022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566022 Ave neighs/atom = 141.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.341574104447, Press = -0.838817627849878 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15421.079 -15421.079 -15568.324 -15568.324 284.85582 284.85582 68982.512 68982.512 -1861.2025 -1861.2025 19000 -15412.243 -15412.243 -15562.702 -15562.702 291.07376 291.07376 68943.102 68943.102 -150.45878 -150.45878 Loop time of 20.8941 on 1 procs for 1000 steps with 4000 atoms Performance: 4.135 ns/day, 5.804 hours/ns, 47.860 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.573 | 20.573 | 20.573 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053972 | 0.053972 | 0.053972 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24586 | 0.24586 | 0.24586 | 0.0 | 1.18 Other | | 0.02131 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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: 565660 ave 565660 max 565660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565660 Ave neighs/atom = 141.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.282214436164, Press = -1.43288517471592 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15412.243 -15412.243 -15562.702 -15562.702 291.07376 291.07376 68943.102 68943.102 -150.45878 -150.45878 20000 -15416.896 -15416.896 -15566.103 -15566.103 288.65028 288.65028 68910.718 68910.718 121.83835 121.83835 Loop time of 20.9631 on 1 procs for 1000 steps with 4000 atoms Performance: 4.122 ns/day, 5.823 hours/ns, 47.703 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.493 | 20.493 | 20.493 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16408 | 0.16408 | 0.16408 | 0.0 | 0.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28456 | 0.28456 | 0.28456 | 0.0 | 1.36 Other | | 0.02135 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 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: 566130 ave 566130 max 566130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566130 Ave neighs/atom = 141.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.326935022406, Press = 1.58852614272909 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15416.896 -15416.896 -15566.103 -15566.103 288.65028 288.65028 68910.718 68910.718 121.83835 121.83835 21000 -15410.945 -15410.945 -15562.533 -15562.533 293.25711 293.25711 68977.553 68977.553 -927.17312 -927.17312 Loop time of 20.1594 on 1 procs for 1000 steps with 4000 atoms Performance: 4.286 ns/day, 5.600 hours/ns, 49.605 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.781 | 19.781 | 19.781 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072928 | 0.072928 | 0.072928 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2844 | 0.2844 | 0.2844 | 0.0 | 1.41 Other | | 0.02091 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 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: 565822 ave 565822 max 565822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565822 Ave neighs/atom = 141.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.230231107296, Press = 0.828348581039278 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15410.945 -15410.945 -15562.533 -15562.533 293.25711 293.25711 68977.553 68977.553 -927.17312 -927.17312 22000 -15411.939 -15411.939 -15567.632 -15567.632 301.19789 301.19789 68894.472 68894.472 423.09781 423.09781 Loop time of 17.9939 on 1 procs for 1000 steps with 4000 atoms Performance: 4.802 ns/day, 4.998 hours/ns, 55.574 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.573 | 17.573 | 17.573 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053106 | 0.053106 | 0.053106 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3265 | 0.3265 | 0.3265 | 0.0 | 1.81 Other | | 0.04117 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 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: 565578 ave 565578 max 565578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565578 Ave neighs/atom = 141.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.3087754568, Press = -2.46936973391753 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15411.939 -15411.939 -15567.632 -15567.632 301.19789 301.19789 68894.472 68894.472 423.09781 423.09781 23000 -15408.898 -15408.898 -15562.185 -15562.185 296.54507 296.54507 68851.926 68851.926 2088.6312 2088.6312 Loop time of 17.8055 on 1 procs for 1000 steps with 4000 atoms Performance: 4.852 ns/day, 4.946 hours/ns, 56.162 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.516 | 17.516 | 17.516 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066287 | 0.066287 | 0.066287 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18247 | 0.18247 | 0.18247 | 0.0 | 1.02 Other | | 0.04085 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 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: 565616 ave 565616 max 565616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565616 Ave neighs/atom = 141.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.278754718733, Press = 0.96161696272966 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15408.898 -15408.898 -15562.185 -15562.185 296.54507 296.54507 68851.926 68851.926 2088.6312 2088.6312 24000 -15411.729 -15411.729 -15566.18 -15566.18 298.79647 298.79647 68968.203 68968.203 -1100.0998 -1100.0998 Loop time of 15.9371 on 1 procs for 1000 steps with 4000 atoms Performance: 5.421 ns/day, 4.427 hours/ns, 62.747 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.674 | 15.674 | 15.674 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055512 | 0.055512 | 0.055512 | 0.0 | 0.35 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.18634 | 0.18634 | 0.18634 | 0.0 | 1.17 Other | | 0.02139 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 566350 ave 566350 max 566350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566350 Ave neighs/atom = 141.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.292960932094, Press = 0.35900544619262 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15411.729 -15411.729 -15566.18 -15566.18 298.79647 298.79647 68968.203 68968.203 -1100.0998 -1100.0998 25000 -15411.329 -15411.329 -15565.924 -15565.924 299.07309 299.07309 68890.999 68890.999 711.84428 711.84428 Loop time of 18.9195 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.856 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.47 | 18.47 | 18.47 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13324 | 0.13324 | 0.13324 | 0.0 | 0.70 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29525 | 0.29525 | 0.29525 | 0.0 | 1.56 Other | | 0.02118 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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: 565776 ave 565776 max 565776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565776 Ave neighs/atom = 141.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.302698865974, Press = -1.70779961461516 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15411.329 -15411.329 -15565.924 -15565.924 299.07309 299.07309 68890.999 68890.999 711.84428 711.84428 26000 -15409.124 -15409.124 -15563.052 -15563.052 297.78504 297.78504 68893.531 68893.531 1089.1584 1089.1584 Loop time of 17.7838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.858 ns/day, 4.940 hours/ns, 56.231 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.486 | 17.486 | 17.486 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053314 | 0.053314 | 0.053314 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20365 | 0.20365 | 0.20365 | 0.0 | 1.15 Other | | 0.04124 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 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: 566034 ave 566034 max 566034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566034 Ave neighs/atom = 141.508 Neighbor list builds = 0 Dangerous builds = 0 68933.1353646378 LAMMPS calculation completed