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 = 4.03207 4.03207 4.03207 Created orthogonal box = (0 0 0) to (40.3207 40.3207 40.3207) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000472069 secs Initial system volume: 65551.8995843062 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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 -13309.171 -13309.171 -13440.027 -13440.027 253.15 253.15 65551.9 65551.9 2132.173 2132.173 1000 -13172.48 -13172.48 -13312.312 -13312.312 270.51579 270.51579 66346.495 66346.495 -92.154468 -92.154468 Loop time of 21.941 on 1 procs for 1000 steps with 4000 atoms Performance: 3.938 ns/day, 6.095 hours/ns, 45.577 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.298 | 21.298 | 21.298 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098992 | 0.098992 | 0.098992 | 0.0 | 0.45 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.48382 | 0.48382 | 0.48382 | 0.0 | 2.21 Other | | 0.05976 | | | 0.27 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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) = 5.369 | 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 -13172.48 -13172.48 -13312.312 -13312.312 270.51579 270.51579 66346.495 66346.495 -92.154468 -92.154468 2000 -13180.191 -13180.191 -13309.519 -13309.519 250.19302 250.19302 66357.872 66357.872 -431.9287 -431.9287 Loop time of 28.0525 on 1 procs for 1000 steps with 4000 atoms Performance: 3.080 ns/day, 7.792 hours/ns, 35.647 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.57 | 27.57 | 27.57 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099296 | 0.099296 | 0.099296 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36355 | 0.36355 | 0.36355 | 0.0 | 1.30 Other | | 0.01987 | | | 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: 500974 ave 500974 max 500974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500974 Ave neighs/atom = 125.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13180.191 -13180.191 -13309.519 -13309.519 250.19302 250.19302 66357.872 66357.872 -431.9287 -431.9287 3000 -13179.74 -13179.74 -13311.516 -13311.516 254.92924 254.92924 66300.143 66300.143 51.905045 51.905045 Loop time of 28.0231 on 1 procs for 1000 steps with 4000 atoms Performance: 3.083 ns/day, 7.784 hours/ns, 35.685 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.219 | 27.219 | 27.219 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099295 | 0.099295 | 0.099295 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.62581 | 0.62581 | 0.62581 | 0.0 | 2.23 Other | | 0.07873 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 500434 ave 500434 max 500434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500434 Ave neighs/atom = 125.109 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 -13179.74 -13179.74 -13311.516 -13311.516 254.92924 254.92924 66300.143 66300.143 51.905045 51.905045 4000 -13176.537 -13176.537 -13307.241 -13307.241 252.85558 252.85558 66280.12 66280.12 768.11071 768.11071 Loop time of 27.6691 on 1 procs for 1000 steps with 4000 atoms Performance: 3.123 ns/day, 7.686 hours/ns, 36.141 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.013 | 27.013 | 27.013 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071536 | 0.071536 | 0.071536 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52434 | 0.52434 | 0.52434 | 0.0 | 1.90 Other | | 0.06016 | | | 0.22 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: 501200 ave 501200 max 501200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501200 Ave neighs/atom = 125.3 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 -13176.537 -13176.537 -13307.241 -13307.241 252.85558 252.85558 66280.12 66280.12 768.11071 768.11071 5000 -13181.381 -13181.381 -13311.208 -13311.208 251.16012 251.16012 66400.586 66400.586 -1000.303 -1000.303 Loop time of 31.551 on 1 procs for 1000 steps with 4000 atoms Performance: 2.738 ns/day, 8.764 hours/ns, 31.695 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPIPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.673 | 30.673 | 30.673 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12944 | 0.12944 | 0.12944 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58592 | 0.58592 | 0.58592 | 0.0 | 1.87 Other | | 0.02001 | | | 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: 491738 ave 491738 max 491738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491738 Ave neighs/atom = 122.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.033366349624, Press = -239.764180279507 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 -13119.25 -13119.25 -13280.68 -13280.68 312.2978 312.2978 66540.898 66540.898 -324.46285 -324.46285 6000 -13115.027 -13115.027 -13278.5 -13278.5 316.24982 316.24982 66618.197 66618.197 -1132.3688 -1132.3688 Loop time of 30.7344 on 1 procs for 1000 steps with 4000 atoms Performance: 2.811 ns/day, 8.537 hours/ns, 32.537 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.106 | 30.106 | 30.106 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096611 | 0.096611 | 0.096611 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47225 | 0.47225 | 0.47225 | 0.0 | 1.54 Other | | 0.05999 | | | 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: 491852 ave 491852 max 491852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491852 Ave neighs/atom = 122.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791049285542, Press = -5.33445370098176 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 -13115.027 -13115.027 -13278.5 -13278.5 316.24982 316.24982 66618.197 66618.197 -1132.3688 -1132.3688 7000 -13118.683 -13118.683 -13282.061 -13282.061 316.06596 316.06596 66474.76 66474.76 375.49559 375.49559 Loop time of 31.2304 on 1 procs for 1000 steps with 4000 atoms Performance: 2.767 ns/day, 8.675 hours/ns, 32.020 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.631 | 30.631 | 30.631 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099593 | 0.099593 | 0.099593 | 0.0 | 0.32 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43992 | 0.43992 | 0.43992 | 0.0 | 1.41 Other | | 0.05986 | | | 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 FullNghs: 500350 ave 500350 max 500350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500350 Ave neighs/atom = 125.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996444587178, Press = 13.4506599508777 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 -13180.049 -13180.049 -13310.238 -13310.238 251.85964 251.85964 66286.313 66286.313 398.16051 398.16051 8000 -13178.975 -13178.975 -13311.097 -13311.097 255.59916 255.59916 66345.217 66345.217 -380.95842 -380.95842 Loop time of 31.2921 on 1 procs for 1000 steps with 4000 atoms Performance: 2.761 ns/day, 8.692 hours/ns, 31.957 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.379 | 30.379 | 30.379 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21227 | 0.21227 | 0.21227 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.65061 | 0.65061 | 0.65061 | 0.0 | 2.08 Other | | 0.05033 | | | 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: 500976 ave 500976 max 500976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500976 Ave neighs/atom = 125.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.943068866244, Press = 7.13320645688321 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 -13178.975 -13178.975 -13311.097 -13311.097 255.59916 255.59916 66345.217 66345.217 -380.95842 -380.95842 9000 -13178.116 -13178.116 -13309.188 -13309.188 253.56743 253.56743 66348.709 66348.709 -177.64181 -177.64181 Loop time of 33.9766 on 1 procs for 1000 steps with 4000 atoms Performance: 2.543 ns/day, 9.438 hours/ns, 29.432 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.126 | 33.126 | 33.126 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061745 | 0.061745 | 0.061745 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.71047 | 0.71047 | 0.71047 | 0.0 | 2.09 Other | | 0.07822 | | | 0.23 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: 500238 ave 500238 max 500238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500238 Ave neighs/atom = 125.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.999890074964, Press = -1.43848218005852 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 -13178.116 -13178.116 -13309.188 -13309.188 253.56743 253.56743 66348.709 66348.709 -177.64181 -177.64181 10000 -13177.655 -13177.655 -13307.879 -13307.879 251.92755 251.92755 66181.293 66181.293 1814.4899 1814.4899 Loop time of 33.9547 on 1 procs for 1000 steps with 4000 atoms Performance: 2.545 ns/day, 9.432 hours/ns, 29.451 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.154 | 33.154 | 33.154 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18985 | 0.18985 | 0.18985 | 0.0 | 0.56 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.5904 | 0.5904 | 0.5904 | 0.0 | 1.74 Other | | 0.01992 | | | 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: 500272 ave 500272 max 500272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500272 Ave neighs/atom = 125.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.419013552911, Press = 4.19430710143362 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 -13177.655 -13177.655 -13307.879 -13307.879 251.92755 251.92755 66181.293 66181.293 1814.4899 1814.4899 11000 -13176.741 -13176.741 -13309.472 -13309.472 256.77755 256.77755 66341.798 66341.798 -147.84244 -147.84244 Loop time of 32.6528 on 1 procs for 1000 steps with 4000 atoms Performance: 2.646 ns/day, 9.070 hours/ns, 30.625 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.997 | 31.997 | 31.997 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09051 | 0.09051 | 0.09051 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52336 | 0.52336 | 0.52336 | 0.0 | 1.60 Other | | 0.04141 | | | 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: 501928 ave 501928 max 501928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 501928 Ave neighs/atom = 125.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.366603405789, Press = 7.7966967430104 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 -13176.741 -13176.741 -13309.472 -13309.472 256.77755 256.77755 66341.798 66341.798 -147.84244 -147.84244 12000 -13182.193 -13182.193 -13311.487 -13311.487 250.1262 250.1262 66346.335 66346.335 -367.96451 -367.96451 Loop time of 32.5859 on 1 procs for 1000 steps with 4000 atoms Performance: 2.651 ns/day, 9.052 hours/ns, 30.688 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.963 | 31.963 | 31.963 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17049 | 0.17049 | 0.17049 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35191 | 0.35191 | 0.35191 | 0.0 | 1.08 Other | | 0.1004 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 499850 ave 499850 max 499850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499850 Ave neighs/atom = 124.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.094239606633, Press = 1.54027942383923 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 -13182.193 -13182.193 -13311.487 -13311.487 250.1262 250.1262 66346.335 66346.335 -367.96451 -367.96451 13000 -13176.738 -13176.738 -13310.079 -13310.079 257.95833 257.95833 66302.212 66302.212 348.24174 348.24174 Loop time of 30.4527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.837 ns/day, 8.459 hours/ns, 32.838 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.62 | 29.62 | 29.62 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11946 | 0.11946 | 0.11946 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.64248 | 0.64248 | 0.64248 | 0.0 | 2.11 Other | | 0.07068 | | | 0.23 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: 500758 ave 500758 max 500758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500758 Ave neighs/atom = 125.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.066354311927, Press = 1.97549892091253 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 -13176.738 -13176.738 -13310.079 -13310.079 257.95833 257.95833 66302.212 66302.212 348.24174 348.24174 14000 -13178.318 -13178.318 -13310.528 -13310.528 255.76894 255.76894 66323.458 66323.458 -123.45806 -123.45806 Loop time of 31.6165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.733 ns/day, 8.782 hours/ns, 31.629 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.014 | 31.014 | 31.014 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079479 | 0.079479 | 0.079479 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46214 | 0.46214 | 0.46214 | 0.0 | 1.46 Other | | 0.06037 | | | 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: 500788 ave 500788 max 500788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500788 Ave neighs/atom = 125.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.04695387279, Press = 3.74244584263068 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 otEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13135.953 -13135.953 -13288.016 -13288.016 294.17672 294.17672 66394.973 66394.973 836.58438 836.58438 15000 -13134.832 -13134.832 -13288.909 -13288.909 298.07202 298.07202 66370.043 66370.043 1057.4476 1057.4476 Loop time of 33.1608 on 1 procs for 1000 steps with 4000 atoms Performance: 2.605 ns/day, 9.211 hours/ns, 30.156 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.237 | 32.237 | 32.237 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23039 | 0.23039 | 0.23039 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.60286 | 0.60286 | 0.60286 | 0.0 | 1.82 Other | | 0.09027 | | | 0.27 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: 495942 ave 495942 max 495942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495942 Ave neighs/atom = 123.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.115960347473, Press = -1.1539174555594 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 -13134.832 -13134.832 -13288.909 -13288.909 298.07202 298.07202 66370.043 66370.043 1057.4476 1057.4476 16000 -13135.929 -13135.929 -13288.06 -13288.06 294.30868 294.30868 66302.813 66302.813 1920.784 1920.784 Loop time of 32.9078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.141 hours/ns, 30.388 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.949 | 31.949 | 31.949 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21024 | 0.21024 | 0.21024 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.68483 | 0.68483 | 0.68483 | 0.0 | 2.08 Other | | 0.06352 | | | 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: 496394 ave 496394 max 496394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496394 Ave neighs/atom = 124.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.144590740836, Press = -1.31196749092809 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 -13135.929 -13135.929 -13288.06 -13288.06 294.30868 294.30868 66302.813 66302.813 1920.784 1920.784 17000 -13139.329 -13139.329 -13292.377 -13292.377 296.081 296.081 66387.424 66387.424 635.8127 635.8127 Loop time of 29.2791 on 1 procs for 1000 steps with 4000 atoms Performance: 2.951 ns/day, 8.133 hours/ns, 34.154 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.737 | 28.737 | 28.737 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089776 | 0.089776 | 0.089776 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39238 | 0.39238 | 0.39238 | 0.0 | 1.34 Other | | 0.05998 | | | 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: 496768 ave 496768 max 496768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496768 Ave neighs/atom = 124.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.120478989815, Press = -2.41727581084332 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 -13139.329 -13139.329 -13292.377 -13292.377 296.081 296.081 66387.424 66387.424 635.8127 635.8127 18000 -13138.745 -13138.745 -13289.164 -13289.164 290.99641 290.99641 66454.421 66454.421 35.23325 35.23325 Loop time of 29.6454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.914 ns/day, 8.235 hours/ns, 33.732 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.803 | 28.803 | 28.803 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25998 | 0.25998 | 0.25998 | 0.0 | 0.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46231 | 0.46231 | 0.46231 | 0.0 | 1.56 Other | | 0.1201 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 496560 ave 496560 max 496560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496560 Ave neighs/atom = 124.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.088507183903, Press = -2.41414239733951 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 -13138.745 -13138.745 -13289.164 -13289.164 290.99641 290.99641 66454.421 66454.421 35.23325 35.23325 19000 -13140.217 -13140.217 -13288.136 -13288.136 286.15992 286.15992 66469.673 66469.673 -207.06257 -207.06257 Loop time of 29.0398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.975 ns/day, 8.067 hours/ns, 34.435 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.465 | 28.465 | 28.465 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079872 | 0.079872 | 0.079872 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4352 | 0.4352 | 0.4352 | 0.0 | 1.50 Other | | 0.05997 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 494406 ave 494406 max 494406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494406 Ave neighs/atom = 123.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928584192941, Press = -1.9724991042406 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 -13140.217 -13140.217 -13288.136 -13288.136 286.15992 286.15992 66469.673 66469.673 -207.06257 -207.06257 20000 -13137.508 -13137.508 -13288.95 -13288.95 292.97547 292.97547 66498.551 66498.551 -526.41735 -526.41735 Loop time of 27.3491 on 1 procs for 1000 steps with 4000 atoms Performance: 3.159 ns/day, 7.597 hours/ns, 36.564 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.46 | 26.46 | 26.46 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21502 | 0.21502 | 0.21502 | 0.0 | 0.79 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.63312 | 0.63312 | 0.63312 | 0.0 | 2.31 Other | | 0.0409 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 494276 ave 494276 max 494276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494276 Ave neighs/atom = 123.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936516549721, Press = -1.11558905448086 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 -13137.508 -13137.508 -13288.95 -13288.95 292.97547 292.97547 66498.551 66498.551 -526.41735 -526.41735 21000 -13137.616 -13137.616 -13287.911 -13287.911 290.75558 290.75558 66592.782 66592.782 -1526.2014 -1526.2014 Loop time of 30.6469 on 1 procs for 1000 steps with 4000 atoms Performance: 2.819 ns/day, 8.513 hours/ns, 32.630 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.943 | 29.943 | 29.943 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22032 | 0.22032 | 0.22032 | 0.0 | 0.72 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42359 | 0.42359 | 0.42359 | 0.0 | 1.38 Other | | 0.06025 | | | 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: 493442 ave 493442 max 493442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493442 Ave neighs/atom = 123.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904826141505, Press = -0.14579020760166 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 -13137.616 -13137.616 -13287.911 -13287.911 290.75558 290.75558 66592.782 66592.782 -1526.2014 -1526.2014 22000 -13138.13 -13138.13 -13287.839 -13287.839 289.62234 289.62234 66554.598 66554.598 -1029.4301 -1029.4301 Loop time of 29.3457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.944 ns/day, 8.152 hours/ns, 34.077 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.533 | 28.533 | 28.533 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16986 | 0.16986 | 0.16986 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.57249 | 0.57249 | 0.57249 | 0.0 | 1.95 Other | | 0.07004 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492242 ave 492242 max 492242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492242 Ave neighs/atom = 123.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892805191972, Press = 1.45874215111112 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 -13138.13 -13138.13 -13287.839 -13287.839 289.62234 289.62234 66554.598 66554.598 -1029.4301 -1029.4301 23000 -13132.109 -13132.109 -13287.653 -13287.653 300.91155 300.91155 66502.07 66502.07 -378.4114 -378.4114 Loop time of 29.5253 on 1 procs for 1000 steps with 4000 atoms Performance: 2.926 ns/day, 8.201 hours/ns, 33.869 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.874 | 28.874 | 28.874 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48104 | 0.48104 | 0.48104 | 0.0 | 1.63 Other | | 0.07015 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492742 ave 492742 max 492742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492742 Ave neighs/atom = 123.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934547213779, Press = 0.821376906019442 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 -13132.109 -13132.109 -13287.653 -13287.653 300.91155 300.91155 66502.07 66502.07 -378.4114 -378.4114 24000 -13138.138 -13138.138 -13289.602 -13289.602 293.01819 293.01819 66457.167 66457.167 47.682625 47.682625 Loop time of 28.0249 on 1 procs for 1000 steps with 4000 atoms Performance: 3.083 ns/day, 7.785 hours/ns, 35.683 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.378 | 27.378 | 27.378 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11986 | 0.11986 | 0.11986 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46688 | 0.46688 | 0.46688 | 0.0 | 1.67 Other | | 0.06047 | | | 0.22 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: 493224 ave 493224 max 493224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493224 Ave neighs/atom = 123.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.054871179724, Press = 0.442309176961619 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 -13138.138 -13138.138 -13289.602 -13289.602 293.01819 293.01819 66457.167 66457.167 47.682625 47.682625 25000 -13138.616 -13138.616 -13288.427 -13288.427 289.8199 289.8199 66428.953 66428.953 443.31001 443.31001 Loop time of 27.8868 on 1 procs for 1000 steps with 4000 atoms Performance: 3.098 ns/day, 7.746 hours/ns, 35.859 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.283 | 27.283 | 27.283 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12909 | 0.12909 | 0.12909 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45435 | 0.45435 | 0.45435 | 0.0 | 1.63 Other | | 0.02012 | | | 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: 494340 ave 494340 max 494340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494340 Ave neighs/atom = 123.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.07520499715, Press = 0.426974214384905 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 -13138.616 -13138.616 -13288.427 -13288.427 289.8199 289.8199 66428.953 66428.953 443.31001 443.31001 26000 -13128.8 -13128.8 -13286.363 -13286.363 304.81629 304.81629 66377.506 66377.506 1144.6513 1144.6513 Loop time of 26.0477 on 1 procs for 1000 steps with 4000 atoms Performance: 3.317 ns/day, 7.235 hours/ns, 38.391 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.458 | 25.458 | 25.458 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13939 | 0.13939 | 0.13939 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39079 | 0.39079 | 0.39079 | 0.0 | 1.50 Other | | 0.05983 | | | 0.23 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: 494738 ave 494738 max 494738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494738 Ave neighs/atom = 123.684 Neighbor list builds = 0 Dangerous builds = 0 66459.6764232605 LAMMPS calculation completed